Thermo-Calc Console Mode Example Macros

Thermo-Calc Version 2025a

Copyright 2025 Thermo-Calc Software AB. All rights reserved.
Information in this document is subject to change without notice. The software described in
this document is furnished under a license agreement or nondisclosure agreement. The
software may be used or copied only in accordance with the terms of those agreements.
Thermo-Calc Software AB
Råsundavägen 18, SE-169 67 Solna, Sweden
+46 8 545 959 30
[email protected]
https://thermocalc.com/
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Calculation of the Fe-C binary phase diagram.

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Plotting thermodynamic functions

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Calculating an isothermal section using the Ternary module

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Calculating the miscibility gap in the Fe-Cr system.

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Calculating a vertical section in the Al-Cu-Si system

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Calculation of an isopleth in low alloyed Fe-Mn-Si-Cr-Ni-C steel.

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Calculating single equilibria in low alloyed Fe-Mn-Si-Cr-Ni-C steel

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Calculation of a property diagram for a high speed steel

tcex09 Note the following examples are deprecated:

Calculating a dew point with the POLY3 module
o tcex45, tcex46, tcex47, and tcex50 are deprecated as of
Thermo-Calc version 2019b
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o tcex25 and tcex40d are deprecated as of Thermo-Calc
Preventing Cr3O4 clogging in a continuous casting process version 2022a
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Oxidation of Cu2S with an H2O/O2 gas mixture

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Tabulation of thermodynamic data for reactions

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Calculating the binary Al-Ti phase diagram and its G curve

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Variations in solidification of an Al-Mg-Si alloy

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Simulating the solidification of a Cr-Ni alloy with the Scheil module

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Second order transition of the Al-Fe system

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The pseudo-binary system - CaO-SiO2

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A3 temperature of a steel

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Mapping of univariant equilibria with the liquid in Al-Cu-Si

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Mapping of univariant equilibria with the liquid in Al-Cu-Si

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Adiabatic decompression in a geological system

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Calculating a ternary isotherm in Fe-Cr-Ni

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Calculating an adiabatic flame temperature

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Calculating a paraequilibrium and the T0 temperature in a low alloyed steel

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Simulation of the silicon arc furnace using the REACTOR module

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The As-Ga phase diagram: Plotting the partial pressures of a gas species

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Calculating chemical vapor depositions (CVD)

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Pitting Resistance Equivalence (PRE) for a duplex stainless steel.

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Calculating the speciation of a gas

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Scheil calculation for an Al-4Mg-2Si-2Cu alloy

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Scheil calculation for an Al-4Mg-2Si-2Cu alloy

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Using the GES module to calculate CVM

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Calculating oxide layers on steel

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Benchmark calculation for Fe-Cr-C isopleth

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The Al-Zn phase diagram and its G curve

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Calculating a potential diagram using the POTENTIAL module.

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Assessment. The use of the PARROT module

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Calculating an Isothermal Section

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Calculating the Morral *rose*

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Calculating reversible Carnot cycles of a heat engine

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Working with the POURBAIX module.

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Calculation of a solubility product

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Paraequilibrium calculation - Formation of Para-pearlite - Isopleth

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Paraequilibrium calculation - Formation of Para-pearlite - Isothermal

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Exploring variables and functions.

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Scheil solidification with C "back diffusion"

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Quasichemical model using the GES module

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Calculation of molar volume, thermal expansivity, and density.

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Changing the excess models for interaction parameters in a solution phase

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Some Pourbaix diagrams

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Simulating the solidification of a Al-2.1Cu-1Si alloy with a Scheil calculation including back diffusion

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Plotting viscosity of Cr-Ni at 1873 K

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Plotting Surface Tension of Cu-Zr at 1373 K

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Calculating a Scheil with Solute Trapping Solidification in a Al-Si-Cu system

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Calculate volumetric thermal expansion coefficients of the L12-type Al3Sc.
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Calculate volumetric thermal expansion coefficients of the L12-type Al3Zr.

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Calculate the electrical resistivity (ELRS) and thermal conductivity (THCD) from FCC_A1 to liquid.

Results

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SYS:About

Thermo-Calc / DICTRA is software package for calculation of phase diagrams,

simulation of phase transformation kinetics and much more.

Copyright Foundation for Computational Thermodynamics,

Stockholm, Sweden

Software running on Windows 64-bit wordlength

Compiler: unknown compiler
License library version: 9.7.0.0036
Linked: Tue Oct 15 12:24:46 2024

SYS:SYS:MACRO "
SYS: set-echo
SYS:
SYS: @@ Calculation of the Fe-C binary phase diagram.
SYS:
SYS: @@ This example calculates the binary Fe-C phase
SYS: @@ diagram using the Binary module.
SYS:
SYS: set-log ex01,,,
SYS:
SYS: @@ The log file is set to get command echo.
SYS: @@ The menu is shown by typing a question mark "?"
SYS: ?
... the command in full is HELP
ABOUT HP_CALCULATOR SET_INTERACTIVE_MODE
BACK INFORMATION SET_LOG_FILE
CLOSE_FILE MACRO_FILE_OPEN SET_PLOT_ENVIRONMENT
DISPLAY_LICENSE_INFO OPEN_FILE SET_TC_OPTIONS
EXIT SET_COMMAND_UNITS SET_TERMINAL
GOTO_MODULE SET_ECHO STOP_ON_ERROR
HELP SET_GES_VERSION
SYS: @@ When you give a command the program may ask questions.
SYS: @@ You may obtain help for each question by typing a ? .
SYS: @@ If you accept the default answer suggested /within slashes/
SYS: @@ just press "return"
SYS: info
... the command in full is INFORMATION
FILE SYSTEM ERROR 37
*** ERROR 1717 IN MLOPEN: FILE DOES NOT EXIST: c:\jenkins\workspace\dev_pipeline\generate_console_examples/unite/distribution\help\sysmon.hlp
ERROR 1717 RESET
SYS: ?
... the command in full is HELP
ABOUT HP_CALCULATOR SET_INTERACTIVE_MODE
BACK INFORMATION SET_LOG_FILE
CLOSE_FILE MACRO_FILE_OPEN SET_PLOT_ENVIRONMENT
DISPLAY_LICENSE_INFO OPEN_FILE SET_TC_OPTIONS
EXIT SET_COMMAND_UNITS SET_TERMINAL
GOTO_MODULE SET_ECHO STOP_ON_ERROR
HELP SET_GES_VERSION
SYS:
SYS:
SYS:Hit RETURN to continue
SYS: @@ For a binary phase diagram calculation we use the binary module
SYS: go
... the command in full is GOTO_MODULE
MODULE NAME: ?
NO SUCH MODULE, USE ANY OF THESE:
SYSTEM_UTILITIES
GIBBS_ENERGY_SYSTEM
TABULATION_REACTION
POLY_3
DICTRA_MONITOR
BINARY_DIAGRAM_EASY
DATABASE_RETRIEVAL
DIC_PARROT
REACTOR_SIMULATOR_3
PARROT
POTENTIAL_DIAGRAM
SCHEIL_SIMULATION
OLD_SCHEIL_SIM
POURBAIX_DIAGRAM
TERNARY_DIAGRAM
MODULE NAME: BIN
14:31:01,161 [Thread-0] INFO LicenseManager: Initializing user: [email protected]
14:31:01,190 [Thread-0] INFO LicenseController: Running License Spring in DEV environment.
14:31:02,404 [Thread-0] INFO LicenseManager: There is an activated standalone license for [email protected] for TC-
Application
14:31:02,404 [Thread-0] INFO StandaloneLicenseController: Checking out license for: Thermo-Calc
THERMODYNAMIC DATABASE module
Database folder:
C:\jenkins\workspace\dev_pipeline\generate_console_examples\databases\data
Current database: Steels/Fe-Alloys v11.0
VA /- DEFINED
DICTRA_FCC_A1 REJECTED
Simple binary phase diagram calculation module

Database: /TCBIN/: TCBIN

Current database: TC Binary Solutions v1.1
 VA /- DEFINED
BCC_B2 FCC_L12 FCC_L102
D021_HCP REJECTED
First element: fe
Second element: c
Phase Diagram, Phase fraction (F), G- or A-curves (G/A): /Phase_Diagram/: Phase-Diagram
... the command in full is REJECT
VA /- DEFINED
BCC_B2 FCC_L12 FCC_L102
D021_HCP REJECTED
REINITIATING GES .....
... the command in full is DEFINE_ELEMENTS
C FE DEFINED
LIQUID:L IONIC_LIQUID:Y FCC_A1
BCC_A2 A2_BCC HCP_A3
HCP_ZN DIAMOND_A4 GRAPHITE_A9
CBCC_A12 CUB_A13 B2_FEPD
C14_LAVES C15_LAVES D011_CEMENTITE
D82_FEZN_GAMMA L12_FEPD3 AL5FE4
FE3AS2 FEZN4 FEZN_DELTA
FEZN_ZETA REJECTED
LIQUID:L RESTORED
FCC_A1 RESTORED
BCC_A2 RESTORED
D011_CEMENTITE RESTORED
GRAPHITE_A9 RESTORED
DIAMOND_A4 RESTORED
... the command in full is GET_DATA
14:31:04,007 [Thread-0] INFO JavaWrapper: *** Invoking Gibbs Energy System v6 ***
ELEMENTS .....
SPECIES ......
PHASES .......
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
PARAMETERS ...
FUNCTIONS ....
Use the command LIST_REFERENCES to see the list of references for assessed data
-OK-
... the command in full is SET_CONDITION
... the command in full is SET_AXIS_VARIABLE
The condition X(FE)=.1234 created
... the command in full is SET_AXIS_VARIABLE
The condition T=1319.08 created
... the command in full is SET_REFERENCE_STATE
... the command in full is SET_REFERENCE_STATE
... the command in full is SAVE_WORKSPACES
... the command in full is SET_CONDITION
... the command in full is SET_ALL_START_VALUES
Forcing automatic start values
Automatic start values will be set
... the command in full is COMPUTE_EQUILIBRIUM
... the command in full is COMPUTE_EQUILIBRIUM
Start points provided by database
... the command in full is SAVE_WORKSPACES
Version S mapping is selected
Organizing start points
Generating start point 1
Generating start point 2
Phase region boundary 1 at: 9.944E-01 1.100E+03
BCC_A2
** FCC_A1
Calculated. 5 equilibria
Phase region boundary 2 at: 9.838E-01 1.011E+03
BCC_A2
** FCC_A1
** GRAPHITE_A9
Phase region boundary 3 at: 4.996E-01 1.011E+03
BCC_A2
** GRAPHITE_A9
Calculated.. 30 equilibria
Terminating at axis limit.
Phase region boundary 4 at: 4.845E-01 1.011E+03
FCC_A1
** GRAPHITE_A9
Calculated. 18 equilibria
Phase region boundary 5 at: 4.561E-01 1.427E+03
** LIQUID
FCC_A1
** GRAPHITE_A9
Phase region boundary 6 at: 8.690E-01 1.427E+03
** LIQUID
FCC_A1
Calculated. 15 equilibria
Phase region boundary 7 at: 9.840E-01 1.768E+03
** LIQUID
** BCC_A2
FCC_A1
Phase region boundary 8 at: 9.939E-01 1.768E+03
** BCC_A2
FCC_A1
Calculated 25 equilibria
Phase region boundary 9 at: 9.858E-01 1.768E+03
LIQUID
** BCC_A2
Calculated 20 equilibria
Phase region boundary 10 at: 4.129E-01 1.427E+03
** LIQUID
GRAPHITE_A9
Calculated.. 44 equilibria
Terminating at axis limit.
Phase region boundary 11 at: 9.841E-01 1.011E+03
 BCC_A2
** FCC_A1
Calculated 25 equilibria
Phase region boundary 12 at: 9.944E-01 1.100E+03
BCC_A2
** FCC_A1
Calculated 16 equilibria
*** BUFFER SAVED ON FILE: C:\Users\azureuser\AppData\Local\Temp\BINARY_002.POLY3
CPU time for mapping 4 seconds
POSTPROCESSOR VERSION 3.2
Setting automatic diagram axes
POSTPROCESSOR VERSION 3.2
Setting automatic diagram axes
... the command in full is SET_TIELINE_STATUS
... the command in full is SET_LABEL_CURVE_OPTION
... the command in full is PLOT_DIAGRAM

POST:
POST:Hit RETURN to continue
POST:
POST: set-title example 1a
POST: plot
... the command in full is PLOT_DIAGRAM

POST:
POST:Hit RETURN to continue
POST: @@ By default labels is given for phase boundaries lines.
POST: @@ If you want to label areas the user must supply a coordinate for the
POST: @@ label, for example
POST: ADD
... the command in full is ADD_LABEL_TEXT
Give X coordinate in axis units: .1
Give Y coordinate in axis units: 2000
Automatic phase labels? /Y/: Y
Automatic labelling not always possible
Using global minimization procedure
Calculated 630 grid points in 0 s
Found the set of lowest grid points in 0 s
Calculated POLY solution 0 s, total time 0 s
Stable phases are: LIQUID
Text size: /.36/:
POST: set-title example 1b
POST:
POST: plot
... the command in full is PLOT_DIAGRAM
POST:
POST:
POST:Hit RETURN to continue
POST: add .4 900
... the command in full is ADD_LABEL_TEXT
Automatic phase labels? /Y/: Y
Automatic labelling not always possible
Using global minimization procedure
Calculated 630 grid points in 0 s
Found the set of lowest grid points in 0 s
Calculated POLY solution 0 s, total time 0 s
Stable phases are: FCC_A1+GRAPHITE_A9
Text size: /.36/:
POST: set-title example 1c
POST:
POST: plot
... the command in full is PLOT_DIAGRAM

POST:
POST:
POST:
POST: @@ This is the stable phase diagram with graphite and no cementite.
POST: @@ In Thermo-Calc all relevant data from the calculation of the diagram is saved
POST: @@ and it is possible to plot the same diagram using other thermodynamic
POST: @@ quantities, for example replace the carbon composition with its activity
POST: @@ Find out the commands in the post processor by entering ?
POST:Hit RETURN to continue
POST: ?
... the command in full is HELP
ADD_LABEL_TEXT PLOT_DIAGRAM SET_INTERACTIVE_MODE
APPEND_EXPERIMENTAL_DATA PRINT_DIAGRAM SET_LABEL_CURVE_OPTION
BACK QUICK_EXPERIMENTAL_PLOT SET_PLOT_FORMAT
CHANGE_LEGEND REINITIATE_PLOT_SETTINGS SET_PLOT_OPTIONS
CREATE_3D_PLOTFILE RESTORE_PHASE_IN_PLOT SET_PLOT_SIZE
DUMP_DIAGRAM SELECT_PLOT SET_PREFIX_SCALING
ENTER_SYMBOL SET_AXIS_LENGTH SET_RASTER_STATUS
EXIT SET_AXIS_PLOT_STATUS SET_REFERENCE_STATE
FIND_LINE SET_AXIS_TEXT_STATUS SET_SCALING_STATUS
HELP SET_AXIS_TYPE SET_TIC_TYPE
LIST_DATA_TABLE SET_COLOR SET_TIELINE_STATUS
LIST_PLOT_SETTINGS SET_CORNER_TEXT SET_TITLE
LIST_SYMBOLS SET_DIAGRAM_AXIS SET_TRUE_MANUAL_SCALING
MAKE_EXPERIMENTAL_DATAFI SET_DIAGRAM_TYPE SUSPEND_PHASE_IN_PLOT
MODIFY_LABEL_TEXT SET_FONT TABULATE
POST: @@ The command to set axis for the diagram is SET-DIAGRAM-AXIS
POST: s-d-a x
... the command in full is SET_DIAGRAM_AXIS
VARIABLE : ?
FILE SYSTEM ERROR IN FILHLP
 ERROR 1717 READING HELP FILE
VARIABLE : ac
FOR COMPONENT : c
POST: set-title example 1d
POST:
POST: plot
... the command in full is PLOT_DIAGRAM

POST:
POST:
POST:
POST: @@ The diagram stops at unit activity which represent graphite.
POST: @@ The area labels disappear when one sets a new diagram axis because they
POST: @@ are relative to the axis values, not the axis quantities.
POST: @@
POST:Hit RETURN to continue
POST:
POST: @@ The metastable diagram, with cementite, can also be calculated but then
POST: @@ one must do some manipulations in POLY. We can use the data
POST: @@ we already retrieved from the database.
POST: back
Current database: Steels/Fe-Alloys v11.0
VA /- DEFINED
DICTRA_FCC_A1 REJECTED
14:31:16,257 [Thread-0] INFO StandaloneLicenseController: Releasing license for: Thermo-Calc
SYS: go p-3
... the command in full is GOTO_MODULE
14:31:16,258 [Thread-0] INFO StandaloneLicenseController: Checking out license for: Thermo-Calc
POLY:
POLY: @@ The BIN module has used the poly-3 workspace to calculate the
POLY: @@ diagram. We have all data available here. The workspace has been
POLY: @@ saved on a file and we can read this back with the command READ.
POLY:
POLY: read,,,
... the command in full is READ_WORKSPACES
POLY:
POLY: @@ There are many commands in the POLY module. This enables you
POLY: @@ to calculate almost any kind of equilibrium and diagram.
POLY: @@ With the ? you can list all commands
POLY:Hit RETURN to continue
POLY: ?
... the command in full is HELP
ADD_INITIAL_EQUILIBRIUM GOTO_MODULE REINITIATE_MODULE
ADVANCED_OPTIONS HELP SAVE_WORKSPACES
AMEND_STORED_EQUILIBRIA INFORMATION SELECT_EQUILIBRIUM
BACK LIST_AXIS_VARIABLE SET_ALL_START_VALUES
CHANGE_STATUS LIST_CONDITIONS SET_AXIS_VARIABLE
COMPUTE_EQUILIBRIUM LIST_EQUILIBRIUM SET_CONDITION
COMPUTE_TRANSITION LIST_INITIAL_EQUILIBRIA SET_INPUT_AMOUNTS
CREATE_NEW_EQUILIBRIUM LIST_STATUS SET_INTERACTIVE
DEFINE_COMPONENTS LIST_SYMBOLS SET_NUMERICAL_LIMITS
DEFINE_DIAGRAM LOAD_INITIAL_EQUILIBRIUM SET_REFERENCE_STATE
DEFINE_MATERIAL MACRO_FILE_OPEN SET_START_CONSTITUTION
DELETE_INITIAL_EQUILIB MAKE_COMPONENT_ENTERED SET_START_VALUE
DELETE_SYMBOL MAKE_COMPONENT_SUSPENDED SHOW_VALUE
ENTER_SYMBOL MAP STEP_WITH_OPTIONS
EVALUATE_FUNCTIONS POST TABULATE
EXIT READ_WORKSPACES
POLY:
POLY:Hit RETURN to continue
POLY: @@ Get more command information with the HELP command
POLY: help
COMMAND: list-status
*** ERROR 37 IN FILDOC: FILE SYSTEM ERROR
POLY:Hit RETURN to continue
POLY: @@ General information can be obtained using the INFORMATION command
POLY: INFO
... the command in full is INFORMATION
FILE SYSTEM ERROR 37
POLY:
POLY: ?
... the command in full is HELP
ADD_INITIAL_EQUILIBRIUM GOTO_MODULE REINITIATE_MODULE
ADVANCED_OPTIONS HELP SAVE_WORKSPACES
AMEND_STORED_EQUILIBRIA INFORMATION SELECT_EQUILIBRIUM
BACK LIST_AXIS_VARIABLE SET_ALL_START_VALUES
CHANGE_STATUS LIST_CONDITIONS SET_AXIS_VARIABLE
COMPUTE_EQUILIBRIUM LIST_EQUILIBRIUM SET_CONDITION
COMPUTE_TRANSITION LIST_INITIAL_EQUILIBRIA SET_INPUT_AMOUNTS
CREATE_NEW_EQUILIBRIUM LIST_STATUS SET_INTERACTIVE
 DEFINE_COMPONENTS LIST_SYMBOLS SET_NUMERICAL_LIMITS
DEFINE_DIAGRAM LOAD_INITIAL_EQUILIBRIUM SET_REFERENCE_STATE
DEFINE_MATERIAL MACRO_FILE_OPEN SET_START_CONSTITUTION
DELETE_INITIAL_EQUILIB MAKE_COMPONENT_ENTERED SET_START_VALUE
DELETE_SYMBOL MAKE_COMPONENT_SUSPENDED SHOW_VALUE
ENTER_SYMBOL MAP STEP_WITH_OPTIONS
EVALUATE_FUNCTIONS POST TABULATE
EXIT READ_WORKSPACES
POLY: state
No such command: state. Use ? for list of available commands
POLY:
POLY:Hit RETURN to continue
POLY: @@ List the current equilibrium by
POLY: l-e
... the command in full is LIST_EQUILIBRIUM
OUTPUT TO SCREEN OR FILE /SCREEN/:
Options /VWCS/: ?
FILE SYSTEM ERROR IN FILHLP
Options /VWCS/:
Output from POLY-3, equilibrium = 1, label A0 , database: TCBIN
Conditions:
N=1, P=100000, X(FE)=0.99, T=1100
DEGREES OF FREEDOM 0
Temperature 1100.00 K ( 826.85 C), Pressure 1.000000E+05
Number of moles of components 1.00000E+00, Mass in grams 5.54086E+01
Total Gibbs energy -4.90502E+04, Enthalpy 3.18534E+04, Volume 0.00000E+00
Component Moles W-Fraction Activity Potential Ref.stat
C 1.0000E-02 2.1677E-03 1.8555E-01 -1.5406E+04 GRAPHITE
FE 9.9000E-01 9.9783E-01 9.9957E-01 -3.9762E+00 BCC_A2
FCC_A1 Status ENTERED Driving force 0.0000E+00
Moles 9.2463E-01, Mass 5.1201E+01, Volume fraction 0.0000E+00 Mass fractions:
FE 9.97662E-01 C 2.33819E-03
BCC_A2 Status ENTERED Driving force 0.0000E+00
Moles 7.5373E-02, Mass 4.2079E+00, Volume fraction 0.0000E+00 Mass fractions:
FE 9.99907E-01 C 9.33835E-05
POLY:Hit RETURN to continue
POLY: @@ The actual conditions are listed by the list-equil command but
POLY: @@ can be obtained also by
POLY: l-c
... the command in full is LIST_CONDITIONS
N=1, P=100000, X(FE)=0.99, T=1100
DEGREES OF FREEDOM 0
POLY:
POLY:Hit RETURN to continue
POLY: @@ The meaning of the state variables T, P, X, N and many others
POLY: @@ are explained by the INFO command
POLY: INFO
... the command in full is INFORMATION
FILE SYSTEM ERROR 37
POLY: state
No such command: state. Use ? for list of available commands
POLY:
POLY:Hit RETURN to continue
POLY: @@ The use of state variables as conditions is the key to the
POLY: @@ flexibility of Thermo-Calc. Each condition is set independently and
POLY: @@ any condition can be set as an axis variable.
POLY: @@
POLY: @@ Now we just want to take away the graphite in order to calculate the
POLY: @@ metastable Fe-C diagram with cementite. We can list all phases with the
POLY: @@ LIST_STATUS command
POLY: l-st
... the command in full is LIST_STATUS
Option /CPS/:
*** STATUS FOR ALL COMPONENTS
COMPONENT STATUS REF. STATE T(K) P(Pa)
VA ENTERED SER
C ENTERED GRAPHITE_A9 * 100000
FE ENTERED BCC_A2 * 100000
*** STATUS FOR ALL PHASES
PHASE STATUS DRIVING FORCE MOLES
FCC_A1 ENTERED 0.000000E+00 9.246266E-01
BCC_A2 ENTERED 0.000000E+00 7.537335E-02
D011_CEMENTITE ENTERED -4.153716E-01 0.000000E+00
LIQUID ENTERED -4.668963E-01 0.000000E+00
GRAPHITE_A9 ENTERED -1.684424E+00 0.000000E+00
DIAMOND_A4 ENTERED -2.386932E+00 0.000000E+00
*** STATUS FOR ALL SPECIES
C ENTERED C3 ENTERED FE ENTERED VA ENTERED
C1 ENTERED C4 ENTERED FE+2 ENTERED VA-2 ENTERED
C2 ENTERED C5 ENTERED FE+3 ENTERED VA-4 ENTERED
POLY:Hit RETURN to continue
POLY: @@ The status is changed with the CHANGE_STATUS command
POLY: ch-st
... the command in full is CHANGE_STATUS
For phases, species or components? /PHASES/:
Phase name(s): ?
FILE SYSTEM ERROR IN FILHLP
Phase name(s): gra
Status: /ENTERED/: sus
POLY: l-st
... the command in full is LIST_STATUS
Option /CPS/:
*** STATUS FOR ALL COMPONENTS
COMPONENT STATUS REF. STATE T(K) P(Pa)
VA ENTERED SER
C ENTERED GRAPHITE_A9 * 100000
FE ENTERED BCC_A2 * 100000
*** STATUS FOR ALL PHASES
PHASE STATUS DRIVING FORCE MOLES
FCC_A1 ENTERED 0.000000E+00 9.246266E-01
BCC_A2 ENTERED 0.000000E+00 7.537335E-02
D011_CEMENTITE ENTERED -4.153716E-01 0.000000E+00
LIQUID ENTERED -4.668963E-01 0.000000E+00
DIAMOND_A4 ENTERED -2.386932E+00 0.000000E+00
SUSPENDED PHASES:
GRAPHITE_A9
*** STATUS FOR ALL SPECIES
C ENTERED C3 ENTERED FE ENTERED VA ENTERED
C1 ENTERED C4 ENTERED FE+2 ENTERED VA-2 ENTERED
 C2 ENTERED C5 ENTERED FE+3 ENTERED VA-4 ENTERED
POLY:Hit RETURN to continue
POLY: @@ Note that the graphite is listed as suspended this time.
POLY: @@ Now try to calculate the equilibrium without graphite.
POLY: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Using global minimization procedure
Calculated 629 grid points in 0 s
Found the set of lowest grid points in 0 s
Calculated POLY solution 0 s, total time 0 s
POLY: @@ A number of ,,, after a command means to accept default values.
POLY: l-e,,,,
... the command in full is LIST_EQUILIBRIUM
Output from POLY-3, equilibrium = 1, label A0 , database: TCBIN
Conditions:
N=1, P=100000, X(FE)=0.99, T=1100
DEGREES OF FREEDOM 0
Temperature 1100.00 K ( 826.85 C), Pressure 1.000000E+05
Number of moles of components 1.00000E+00, Mass in grams 5.54086E+01
Total Gibbs energy -4.90502E+04, Enthalpy 3.18534E+04, Volume 0.00000E+00
Component Moles W-Fraction Activity Potential Ref.stat
C 1.0000E-02 2.1677E-03 1.8555E-01 -1.5406E+04 GRAPHITE
FE 9.9000E-01 9.9783E-01 9.9957E-01 -3.9762E+00 BCC_A2
FCC_A1 Status ENTERED Driving force 0.0000E+00
Moles 9.2463E-01, Mass 5.1201E+01, Volume fraction 0.0000E+00 Mass fractions:
FE 9.97662E-01 C 2.33819E-03
BCC_A2 Status ENTERED Driving force 0.0000E+00
Moles 7.5373E-02, Mass 4.2079E+00, Volume fraction 0.0000E+00 Mass fractions:
FE 9.99907E-01 C 9.33835E-05
POLY:Hit RETURN to continue
POLY: @@ It may seem surprising that diamond is stable but the total mole fraction
POLY: @@ of iron is less than 0.5, so we are on the carbon rich side
POLY: @@ of cementite, and it is reasonable.
POLY:
POLY: @@ Now try to map the metastable diagram
POLY: map
Version S mapping is selected
Generating start equilibrium 1
Generating start equilibrium 2
Generating start equilibrium 3
Generating start equilibrium 4
Generating start equilibrium 5
Generating start equilibrium 6
Generating start equilibrium 7
Generating start equilibrium 8
Generating start equilibrium 9
Generating start equilibrium 10
Generating start equilibrium 11
Generating start equilibrium 12
Organizing start points
Using ADDED start equilibria
Generating start point 1
Generating start point 2
Generating start point 3
Generating start point 4
Generating start point 5
Generating start point 6
Generating start point 7
Generating start point 8
Generating start point 9
Generating start point 10
Working hard
Generating start point 11
Generating start point 12
Generating start point 13
Generating start point 14
Generating start point 15
Generating start point 16
Generating start point 17
Generating start point 18
Generating start point 19
Generating start point 20
Working hard
Generating start point 21
Generating start point 22
Generating start point 23
Generating start point 24
Generating start point 25
Generating start point 26
Generating start point 27
Generating start point 28
Generating start point 29
Generating start point 30
Working hard
Generating start point 31
Generating start point 32
Phase region boundary 1 at: 5.000E-01 3.100E+02
BCC_A2
** DIAMOND_A4
Calculated.. 2 equilibria
Terminating at axis limit.
Phase region boundary 2 at: 5.000E-01 3.000E+02
BCC_A2
** DIAMOND_A4
Calculated. 24 equilibria
Phase region boundary 3 at: 4.999E-01 8.605E+02
BCC_A2
** D011_CEMENTITE
** DIAMOND_A4
Phase region boundary 4 at: 8.749E-01 8.605E+02
BCC_A2
** D011_CEMENTITE
Calculated. 7 equilibria
Phase region boundary 5 at: 8.746E-01 9.998E+02
BCC_A2
** D011_CEMENTITE
** FCC_A1
Phase region boundary 6 at: 9.823E-01 9.998E+02
BCC_A2
** FCC_A1
Calculated 23 equilibria
Phase region boundary 7 at: 8.578E-01 9.998E+02
D011_CEMENTITE
** FCC_A1
Calculated. 18 equilibria
Phase region boundary 8 at: 8.354E-01 1.422E+03
** LIQUID
D011_CEMENTITE
** FCC_A1
Phase region boundary 9 at: 7.872E-01 1.422E+03
** LIQUID
D011_CEMENTITE
Calculated. 5 equilibria
Phase region boundary 10 at: 7.657E-01 1.484E+03
** LIQUID
D011_CEMENTITE
** DIAMOND_A4
Phase region boundary 11 at: 3.750E-01 1.484E+03
D011_CEMENTITE
** DIAMOND_A4
Calculated. 26 equilibria
Terminating at known equilibrium
Phase region boundary 12 at: 3.907E-01 1.484E+03
LIQUID
** DIAMOND_A4
Calculated.. 42 equilibria
Terminating at axis limit.
Phase region boundary 13 at: 8.678E-01 1.422E+03
** LIQUID
FCC_A1
Calculated. 15 equilibria
Phase region boundary 14 at: 9.840E-01 1.768E+03
** LIQUID
** BCC_A2
FCC_A1
Phase region boundary 15 at: 9.939E-01 1.768E+03
** BCC_A2
FCC_A1
Calculated 25 equilibria
Phase region boundary 16 at: 9.858E-01 1.768E+03
LIQUID
** BCC_A2
Calculated 20 equilibria
Phase region boundary 17 at: 5.000E-01 3.100E+02
BCC_A2
** DIAMOND_A4
Calculated. 24 equilibria
Terminating at known equilibrium
Phase region boundary 18 at: 5.000E-01 3.100E+02
BCC_A2
** DIAMOND_A4
Calculated.. 2 equilibria
Terminating at known equilibrium
Terminating at axis limit.
Phase region boundary 19 at: 5.000E-01 3.100E+02
BCC_A2
** DIAMOND_A4
Calculated. 24 equilibria
Terminating at known equilibrium
Phase region boundary 20 at: 5.000E-01 3.100E+02
BCC_A2
** DIAMOND_A4
Calculated.. 2 equilibria
Terminating at known equilibrium
Terminating at axis limit.
Phase region boundary 21 at: 5.000E-01 3.100E+02
BCC_A2
** DIAMOND_A4
Calculated. 24 equilibria
Terminating at known equilibrium
Phase region boundary 22 at: 5.000E-01 3.100E+02
BCC_A2
** DIAMOND_A4
Calculated.. 2 equilibria
Terminating at known equilibrium
Terminating at axis limit.
Phase region boundary 23 at: 5.000E-01 3.100E+02
BCC_A2
** DIAMOND_A4
Calculated. 24 equilibria
Terminating at known equilibrium
Phase region boundary 24 at: 5.000E-01 3.100E+02
BCC_A2
** DIAMOND_A4
Calculated.. 2 equilibria
Terminating at known equilibrium
Terminating at axis limit.
Phase region boundary 25 at: 5.000E-01 3.100E+02
 BCC_A2
** DIAMOND_A4
Calculated. 24 equilibria
Terminating at known equilibrium
Phase region boundary 26 at: 5.000E-01 3.100E+02
BCC_A2
** DIAMOND_A4
Calculated.. 2 equilibria
Terminating at known equilibrium
Terminating at axis limit.
Phase region boundary 27 at: 5.000E-01 3.100E+02
BCC_A2
** DIAMOND_A4
Calculated. 24 equilibria
Terminating at known equilibrium
Phase region boundary 28 at: 3.750E-01 1.037E+03
** D011_CEMENTITE
DIAMOND_A4
Calculated. 9 equilibria
Terminating at known equilibrium
Phase region boundary 29 at: 3.750E-01 1.037E+03
** D011_CEMENTITE
DIAMOND_A4
Calculated. 19 equilibria
Terminating at known equilibrium
Phase region boundary 30 at: 9.877E-01 1.037E+03
BCC_A2
** FCC_A1
Calculated. 3 equilibria
Terminating at known equilibrium
Phase region boundary 31 at: 9.877E-01 1.037E+03
BCC_A2
** FCC_A1
Calculated 23 equilibria
Phase region boundary 32 at: 3.754E-01 1.763E+03
LIQUID
** DIAMOND_A4
Calculated. 13 equilibria
Terminating at known equilibrium
Phase region boundary 33 at: 3.754E-01 1.763E+03
LIQUID
** DIAMOND_A4
Calculated.. 31 equilibria
Terminating at known equilibrium
Terminating at axis limit.
Phase region boundary 34 at: 9.820E-01 1.763E+03
LIQUID
** FCC_A1
Calculated. 15 equilibria
Terminating at known equilibrium
Phase region boundary 35 at: 9.820E-01 1.763E+03
LIQUID
** FCC_A1
Calculated. 2 equilibria
Terminating at known equilibrium
Phase region boundary 36 at: 3.306E-01 2.490E+03
LIQUID
** DIAMOND_A4
Calculated. 42 equilibria
Terminating at known equilibrium
Phase region boundary 37 at: 3.306E-01 2.490E+03
LIQUID
** DIAMOND_A4
Calculated.. 2 equilibria
Terminating at known equilibrium
Terminating at axis limit.
Phase region boundary 38 at: 3.306E-01 2.490E+03
LIQUID
** DIAMOND_A4
Calculated. 42 equilibria
Terminating at known equilibrium
Phase region boundary 39 at: 3.306E-01 2.490E+03
LIQUID
** DIAMOND_A4
Calculated.. 2 equilibria
Terminating at known equilibrium
Terminating at axis limit.
Phase region boundary 40 at: 3.306E-01 2.490E+03
LIQUID
** DIAMOND_A4
Calculated. 42 equilibria
Terminating at known equilibrium
Phase region boundary 41 at: 3.306E-01 2.490E+03
LIQUID
** DIAMOND_A4
Calculated.. 2 equilibria
Terminating at known equilibrium
Terminating at axis limit.
Phase region boundary 42 at: 3.317E-01 2.475E+03
LIQUID
** DIAMOND_A4
Calculated.. 2 equilibria
Terminating at known equilibrium
Terminating at axis limit.
Phase region boundary 43 at: 3.317E-01 2.475E+03
LIQUID
** DIAMOND_A4
Calculated. 41 equilibria
 Terminating at known equilibrium
Phase region boundary 44 at: 3.306E-01 2.490E+03
LIQUID
** DIAMOND_A4
Calculated. 42 equilibria
Terminating at known equilibrium
Phase region boundary 45 at: 3.306E-01 2.490E+03
LIQUID
** DIAMOND_A4
Calculated.. 2 equilibria
Terminating at known equilibrium
Terminating at axis limit.
Phase region boundary 46 at: 9.941E-01 1.794E+03
LIQUID
** BCC_A2
Calculated. 2 equilibria
Terminating at known equilibrium
Phase region boundary 47 at: 9.941E-01 1.794E+03
LIQUID
** BCC_A2
Calculated 12 equilibria
*** BUFFER SAVED ON FILE: C:\Users\azureuser\AppData\Local\Temp\BINARY_002.POLY3
CPU time for mapping 3 seconds
POLY:
POLY: post
POST: s-d-a y t
... the command in full is SET_DIAGRAM_AXIS
POST: s-d-a x m-f C
... the command in full is SET_DIAGRAM_AXIS
POST: set-tieline
... the command in full is SET_TIELINE_STATUS
PLOTTING EVERY TIE-LINE NO /5/: 5
POST:
POST: set-title example 1e
POST:
POST: plot
... the command in full is PLOT_DIAGRAM

POST:
POST:
POST:Hit RETURN to continue
POST: @@ The previous stable diagram is also plotted. The reason is that
POST: @@ we never removed it from the workspace. (It can be done with a SAVE
POST: @@ command. Search the online help to read more about this command).
POST:
POST: @@ It may be surprising to find that diamond is more stable than
POST: @@ cementite at low temperatures. However, diamonds are never
POST: @@ found in steel as graphite forms first.
POST:
POST: @@ Now change the axis to composition, use weight-percent of carbon
POST: s-d-a x
... the command in full is SET_DIAGRAM_AXIS
VARIABLE : ?
FILE SYSTEM ERROR IN FILHLP
ERROR 1717 READING HELP FILE
VARIABLE : w-p
FOR COMPONENT : c
POST: set-title example 1f
POST:
POST: plot
... the command in full is PLOT_DIAGRAM
POST:
POST:
POST:Hit RETURN to continue
POST: @@ The tie-lines now obscure the diagram. Remove these and
POST: @@ also change the scale of the x and y axis
POST: s-t-s 0
... the command in full is SET_TIELINE_STATUS
POST: s-s x n 0 5
... the command in full is SET_SCALING_STATUS
POST: s-s y n 600 1600
... the command in full is SET_SCALING_STATUS
POST: set-title example 1g
POST:
POST: plot
... the command in full is PLOT_DIAGRAM

POST:
POST:
POST:Hit RETURN to continue
POST: @@ Finally add some labels
POST: set-lab n
... the command in full is SET_LABEL_CURVE_OPTION
POST: add 2 1250
... the command in full is ADD_LABEL_TEXT
Automatic phase labels? /Y/:
Automatic labelling not always possible
Using global minimization procedure
Calculated 629 grid points in 0 s
Found the set of lowest grid points in 0 s
Calculated POLY solution 0 s, total time 0 s
Stable phases are: D011_CEMENTITE+FCC_A1
Text size: /.36/:
POST: set-title example 1h
POST:
POST: plot
... the command in full is PLOT_DIAGRAM
POST:
POST:
POST:Hit RETURN to continue
POST: add 1.5 900
... the command in full is ADD_LABEL_TEXT
Automatic phase labels? /Y/:
Automatic labelling not always possible
Using global minimization procedure
Calculated 629 grid points in 0 s
Found the set of lowest grid points in 0 s
Calculated POLY solution 0 s, total time 0 s
Stable phases are: BCC_A2+D011_CEMENTITE
Text size: /.36/:
POST: add 1.5 700
... the command in full is ADD_LABEL_TEXT
Automatic phase labels? /Y/:
Automatic labelling not always possible
Using global minimization procedure
Calculated 629 grid points in 0 s
Found the set of lowest grid points in 0 s
Calculated POLY solution 0 s, total time 0 s
Stable phases are: BCC_A2+DIAMOND_A4
Text size: /.36/:
POST: add .2 1500
... the command in full is ADD_LABEL_TEXT
Automatic phase labels? /Y/:
Automatic labelling not always possible
Using global minimization procedure
Calculated 629 grid points in 0 s
Found the set of lowest grid points in 0 s
Calculated POLY solution 0 s, total time 0 s
Stable phases are: FCC_A1
Text size: /.36/:
POST: set-title example 1i
POST:
POST: plot
... the command in full is PLOT_DIAGRAM

POST:
POST:
POST:Hit RETURN to continue
POST: @@ As graphite is suspended, cementite is the stable carbide
POST: @@ so that is the phase that is listed in the two-phase regions.
POST: @@ The label for the FCC region is a bit too high, move it down
POST: modify
... the command in full is MODIFY_LABEL_TEXT
These labels are defined
No 1 at 2.00000E+00 1.25000E+03 : D011_CEMENTITE+FCC_A1
No 2 at 1.50000E+00 9.00000E+02 : BCC_A2+D011_CEMENTITE
 No 3 at 1.50000E+00 7.00000E+02 : BCC_A2+DIAMOND_A4
No 4 at 2.00000E-01 1.50000E+03 : FCC_A1
Which label to modify? /4/:
New X coordinate /.2/: .2
New Y coordinate /1500/: 1300
New text /FCC_A1/:
POST: set-title example 1j
POST:
POST: plot
... the command in full is PLOT_DIAGRAM

POST:
POST: set-inter
... the command in full is SET_INTERACTIVE_MODE
POST:
tcex02

SYS:About

Thermo-Calc / DICTRA is software package for calculation of phase diagrams,

simulation of phase transformation kinetics and much more.

Copyright Foundation for Computational Thermodynamics,

Stockholm, Sweden

Software running on Windows 64-bit wordlength

Compiler: unknown compiler
License library version: 9.7.0.0036
Linked: Tue Oct 15 12:24:46 2024

SYS:SYS:MACRO
SYS: set-echo
SYS: @@
SYS: @@ Plotting thermodynamic functions
SYS:
SYS: @@ This example shows how to plot thermodynamic
SYS: @@ functions in unary, binary and ternary systems.
SYS: @@ It also involves working with partial derivatives
SYS: @@ and partial quantities.
SYS:
SYS: set-log ex02,,
SYS:
SYS: go da
... the command in full is GOTO_MODULE
14:32:22,285 [Thread-0] INFO LicenseManager: Initializing user: [email protected]
14:32:22,299 [Thread-0] INFO LicenseController: Running License Spring in DEV environment.
14:32:23,543 [Thread-0] INFO LicenseManager: There is an activated standalone license for [email protected] for TC-
Application
THERMODYNAMIC DATABASE module
Database folder:
C:\jenkins\workspace\dev_pipeline\generate_console_examples\databases\data
Current database: Steels/Fe-Alloys v11.0

VA /- DEFINED
DICTRA_FCC_A1 REJECTED
TDB_TCFE11: sw ssol6
... the command in full is SWITCH_DATABASE
Current database: SGTE Alloy Solutions v6.0
VA DEFINED
BCC_B2 FCC_L12 FCC_COV
FCC_AUCU HCP_ORD REJECTED
GAS:G REJECTED
*** WARNING: This database cannot be used with GES6, temporarily reverting to G
ES5
TDB_SSOL6: @@ Pure Fe is selected as a unary system
TDB_SSOL6: d-sys fe
... the command in full is DEFINE_SYSTEM
FE DEFINED
TDB_SSOL6: get
... the command in full is GET_DATA
REINITIATING GES .....
ELEMENTS .....
SPECIES ......
PHASES .......
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
PARAMETERS ...
FUNCTIONS ....
Use the command LIST_REFERENCES to see the list of references for assessed data

-OK-
TDB_SSOL6:
TDB_SSOL6: go p-3
... the command in full is GOTO_MODULE
14:32:25,812 [Thread-0] INFO StandaloneLicenseController: Checking out license for: Thermo-Calc
POLY version 3.32
POLY: @@ In POLY-3 first define a single equilibrium
POLY: s-c t=300,p=1e5,n=1
... the command in full is SET_CONDITION
POLY: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Using global minimization procedure
Calculated 21 grid points in 0 s
POLY: l-e,,,,
... the command in full is LIST_EQUILIBRIUM
Output from POLY-3, equilibrium = 1, label A0 , database: SSOL6

Conditions:
T=300, P=100000, N=1
DEGREES OF FREEDOM 0
Temperature 300.00 K ( 26.85 C), Pressure 1.000000E+05
Number of moles of components 1.00000E+00, Mass in grams 5.58470E+01
Total Gibbs energy -8.18407E+03, Enthalpy 4.59751E+01, Volume 0.00000E+00
Component Moles W-Fraction Activity Potential Ref.stat
FE 1.0000E+00 1.0000E+00 3.7589E-02 -8.1841E+03 SER
BCC_A2 Status ENTERED Driving force 0.0000E+00
Moles 1.0000E+00, Mass 5.5847E+01, Volume fraction 0.0000E+00 Mass fractions:
FE 1.00000E+00
POLY:
POLY:Hit RETURN to continue
POLY: @@ Set T as an axis variable
POLY: s-a-v
... the command in full is SET_AXIS_VARIABLE
Axis number: /1/: 1
Condition /NONE/: t
Min value /0/: 300
Max value /1/: 2000
Increment /42.5/: 42.5
POLY: @@ Save the macro to be able to come back to this point
POLY: save tcex02a y
... the command in full is SAVE_WORKSPACES
POLY: @@ Step along the axis
POLY: step
... the command in full is STEP_WITH_OPTIONS
Option? /NORMAL/: NORMAL
No initial equilibrium, using default
Step will start from axis value 300.000
...OK
Phase Region from 300.000 for:
BCC_A2
Global test at 3.80000E+02 .... OK
Global test at 4.80000E+02 .... OK
Global test at 5.80000E+02 .... OK
Global test at 6.80000E+02 .... OK
Global test at 7.80000E+02 .... OK
Global test at 8.80000E+02 .... OK
Global test at 9.80000E+02 .... OK
Global test at 1.08000E+03 .... OK
Global test at 1.18000E+03 .... OK
Global check of adding phase at 1.18481E+03
Calculated 91 equilibria
Phase Region from 1184.81 for:
BCC_A2
FCC_A1
Calculated 2 equilibria
Phase Region from 1184.81 for:
FCC_A1
Global test at 1.26000E+03 .... OK
Global test at 1.36000E+03 .... OK
Global test at 1.46000E+03 .... OK
Global test at 1.56000E+03 .... OK
Global test at 1.66000E+03 .... OK
Global check of adding phase at 1.66747E+03
Calculated 51 equilibria
Phase Region from 1667.47 for:
BCC_A2
FCC_A1
Calculated 2 equilibria
Phase Region from 1667.47 for:
BCC_A2
Global test at 1.74000E+03 .... OK
Global check of adding phase at 1.81095E+03
Calculated 18 equilibria
Phase Region from 1810.95 for:
LIQUID
BCC_A2
Calculated 2 equilibria
Phase Region from 1810.95 for:
LIQUID
Global test at 1.89000E+03 .... OK
Global test at 1.99000E+03 .... OK
Terminating at 2000.00
Calculated 22 equilibria
*** Buffer saved on file: c:\jenkins\workspace\dev_pipeline\generate_console_examples\examples\tcex02\tcex02a.POLY3
POLY: @@ Post processing (plotting) is the essential part of this example
POLY: @@ We will plot Gm, Hm and Cp for some phases
POLY: post
POLY-3 POSTPROCESSOR VERSION 3.2
Setting automatic diagram axes
POST:
POST:
POST: @@ The x-axis is the temperature in Kelvin
POST: s-d-a x
... the command in full is SET_DIAGRAM_AXIS
VARIABLE : ?
FILE SYSTEM ERROR IN FILHLP
ERROR 1717 READING HELP FILE
VARIABLE : t-k
POST: @@ The phases for which Gm shall be plotted must be defined
POST: @@ in a table
POST: ent tab
... the command in full is ENTER_SYMBOL
Name: g1
Variable(s): gm(bcc_a2) gm(fcc_a1) gm(liq) gm(hcp_a3)
&
POST:
POST: @@ The table is set as the y-axis and all columns are included
POST: @@ by using *
POST: s-d-a y g1
... the command in full is SET_DIAGRAM_AXIS
COLUMN NUMBER /*/: *
POST: set-title example 2a
POST:
POST: SET_EXP_FILE_FORMAT 5
POST: MAKE c:\jenkins\workspace\dev_pipeline\generate_console_examples/unite/distribution\macroResult.exp Y
... the command in full is MAKE_EXPERIMENTAL_DATAFI
POST: SET_EXP_FILE_FORMAT 10
POST:
POST: plot
... the command in full is PLOT_DIAGRAM
POST:
POST:Hit RETURN to continue
POST: @@
POST:
POST:
POST: @@ The magnitude makes it difficult to see anything. Enter
POST: @@ functions for the differences with respect to bcc
POST: ent fun dgf=gm(fcc_a1)-gm(bcc_a2);
... the command in full is ENTER_SYMBOL
POST: ent fun dgl=gm(liq)-gm(bcc_a2);
... the command in full is ENTER_SYMBOL
POST: ent fun dgh=gm(hcp_a3)-gm(bcc_a2);
... the command in full is ENTER_SYMBOL
POST: @@ and enter a new table and set it as the y-axis
POST: ent tab g2
... the command in full is ENTER_SYMBOL
Variable(s): dgf dgl dgh;
POST: s-d-a y g2
... the command in full is SET_DIAGRAM_AXIS
COLUMN NUMBER /*/: *
POST: set-title example 2b
POST:
POST:
POST: SET_EXP_FILE_FORMAT 5
POST: MAKE c:\jenkins\workspace\dev_pipeline\generate_console_examples/unite/distribution\macroResult.exp Y
... the command in full is MAKE_EXPERIMENTAL_DATAFI
POST: SET_EXP_FILE_FORMAT 10
POST:
POST: plot
... the command in full is PLOT_DIAGRAM

POST:
POST:Hit RETURN to continue
POST: @@ In order to have some identification on the lines
POST: @@ use the command Set_Label
POST: s-lab
... the command in full is SET_LABEL_CURVE_OPTION
CURVE LABEL OPTION (A, B, C, D, E, F OR N) /N/: D
POST: set-title example 2c
POST:
POST:
POST: SET_EXP_FILE_FORMAT 5
POST: MAKE c:\jenkins\workspace\dev_pipeline\generate_console_examples/unite/distribution\macroResult.exp Y
... the command in full is MAKE_EXPERIMENTAL_DATAFI
POST: SET_EXP_FILE_FORMAT 10
POST:
POST: plot
... the command in full is PLOT_DIAGRAM
POST:
POST:Hit RETURN to continue
POST: @@ Now plot enthalpies
POST: ent tab h1
... the command in full is ENTER_SYMBOL
Variable(s): hm(bcc_a2) hm(fcc_a1) hm(liq) hm(hcp_a3);
POST: s-d-a y h1
... the command in full is SET_DIAGRAM_AXIS
COLUMN NUMBER /*/: *
POST: set-title example 2d
POST:
POST:
POST: SET_EXP_FILE_FORMAT 5
POST: MAKE c:\jenkins\workspace\dev_pipeline\generate_console_examples/unite/distribution\macroResult.exp Y
... the command in full is MAKE_EXPERIMENTAL_DATAFI
POST: SET_EXP_FILE_FORMAT 10
POST:
POST: plot
... the command in full is PLOT_DIAGRAM

POST:
POST:Hit RETURN to continue
POST: @@ And finally plot heat capacities
POST: ent fun cpb=hm(bcc_a2).t;
... the command in full is ENTER_SYMBOL
POST: ent fun cpf=hm(fcc_a1).t;
... the command in full is ENTER_SYMBOL
POST: ent fun cpl=hm(liq).t;
... the command in full is ENTER_SYMBOL
POST: ent fun cph=hm(hcp_a3).t;
... the command in full is ENTER_SYMBOL
POST: ent tab cp1
... the command in full is ENTER_SYMBOL
Variable(s): t cpb cpf cpl cph;
POST: s-d-a y
... the command in full is SET_DIAGRAM_AXIS
VARIABLE : cp1
COLUMN NUMBER /*/: 2-5
POST: s-d-a x cp1 1
... the command in full is SET_DIAGRAM_AXIS
POST: set-title example 2e
POST:
POST:
POST: SET_EXP_FILE_FORMAT 5
POST: MAKE c:\jenkins\workspace\dev_pipeline\generate_console_examples/unite/distribution\macroResult.exp Y
... the command in full is MAKE_EXPERIMENTAL_DATAFI
POST: SET_EXP_FILE_FORMAT 10
POST:
POST: plot
... the command in full is PLOT_DIAGRAM

POST:
POST:Hit RETURN to continue
POST:
POST: @@ The next example plots functions for a binary system
POST:
POST: ba
... the command in full is BACK
POLY: go da
... the command in full is GOTO_MODULE
TDB_SSOL6: rej sys
... the command in full is REJECT
VA DEFINED
BCC_B2 FCC_L12 FCC_COV
FCC_AUCU HCP_ORD REJECTED
GAS:G REJECTED
REINITIATING GES .....
TDB_SSOL6: @@ Select the Cu-Fe system and only
TDB_SSOL6: @@ the fcc, bcc, liquid and hcp phases
TDB_SSOL6: d-sys fe cu
... the command in full is DEFINE_SYSTEM
FE CU DEFINED
TDB_SSOL6: rej ph /all
... the command in full is REJECT
LIQUID:L FCC_A1 BCC_A2
HCP_A3 HCP_ZN TETRAGONAL_U
CBCC_A12 CUB_A13 ORTHORHOMBIC_A20
LAVES_C14 LAVES_C15 LAVES_C36
M4N ALCU_ETA ALCU_EPSILON
ALCUZN_GAMMA_H AL5FE4 CUPD_B2
CUTI CU4TI CU6Y
CUZN_GAMMA D_GAMMA FEPD
FEPD3 FESB FEU6
FE2U FEUZR_DELTA FEZR2
FEZR3 REJECTED
TDB_SSOL6: rest ph fcc_a1 bcc_a2 liq hcp_a3
... the command in full is RESTORE
FCC_A1 BCC_A2 LIQUID:L
HCP_A3 RESTORED
TDB_SSOL6: l-sys
... the command in full is LIST_SYSTEM
ELEMENTS, SPECIES, PHASES OR CONSTITUENTS: /CONSTITUENT/: CONSTITUENT
LIQUID:L :CU FE:
FCC_A1 :CU FE:VA:
BCC_A2 :CU FE:VA:
HCP_A3 :CU FE:VA:
TDB_SSOL6: get
... the command in full is GET_DATA
REINITIATING GES .....
ELEMENTS .....
SPECIES ......
PHASES .......
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
PARAMETERS ...
FUNCTIONS ....
Use the command LIST_REFERENCES to see the list of references for assessed data
-OK-
TDB_SSOL6: go p-3
... the command in full is GOTO_MODULE
POLY version 3.32
POLY: @@ Set conditions for a single equilibrium
POLY: s-c t=1000,p=1e5,n=1,w(cu)=.01
... the command in full is SET_CONDITION
POLY: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Using global minimization procedure
Calculated 836 grid points in 0 s
Found the set of lowest grid points in 0 s
Calculated POLY solution 0 s, total time 0 s
POLY: @@ Select the fraction of Cu as the axis variable
POLY: s-a-v 1
... the command in full is SET_AXIS_VARIABLE
Condition /NONE/: w(cu)
Min value /0/: 0
Max value /1/: 1
Increment /.025/: .025
POLY: @@ Remember to Save
POLY: save tcex02b y
... the command in full is SAVE_WORKSPACES
POLY: @@ Now a special STEP option is selected because the NORMAL
POLY: @@ option only calculates the stable phases. The option
POLY: @@ SEPARATE means that all entered phases are calculated
POLY: @@ separately.
POLY: step
... the command in full is STEP_WITH_OPTIONS
Option? /NORMAL/: ?
The following options are available:
NORMAL Stepping with given conditions
INITIAL_EQUILIBRIA An initial equilibrium stored at every step
EVALUATE Specified variables evaluated after each step
SEPARATE_PHASES Each phase calculated separately
T-ZERO T0 line calculation
PARAEQUILIBRIUM Paraequilibrium diagram
MIXED_SCHEIL Scheil with fast diffusing elements
ONE_PHASE_AT_TIME One phase at a time
Option? /NORMAL/: sep

Phase Region from 0.529789 for:

LIQUID
BCC_A2
FCC_A1
HCP_A3
Phase Region from 0.529789 for:
LIQUID
BCC_A2
FCC_A1
HCP_A3
*** Buffer saved on file *** c:\jenkins\workspace\dev_pipeline\generate_console_examples\examples\tcex02\tcex02b.POLY3
POLY: @@ Now plot the results in various ways
POLY: post
POLY-3 POSTPROCESSOR VERSION 3.2
POST: @@ Set the Gm of all phases on the y-axis
POST: s-d-a y gm(*)
... the command in full is SET_DIAGRAM_AXIS
COLUMN NUMBER /*/: *
POST: @@ and the mole percent of Cu on the x-axis
POST: s-d-a x x(cu)
... the command in full is SET_DIAGRAM_AXIS
POST: set-lab d
... the command in full is SET_LABEL_CURVE_OPTION
POST:
POST: set-title example 2f
POST:
POST:
POST: SET_EXP_FILE_FORMAT 5
POST: MAKE c:\jenkins\workspace\dev_pipeline\generate_console_examples/unite/distribution\macroResult.exp Y
... the command in full is MAKE_EXPERIMENTAL_DATAFI
POST: SET_EXP_FILE_FORMAT 10
POST:
POST: plot
... the command in full is PLOT_DIAGRAM

POST:
POST:Hit RETURN to continue
POST: @@ Now plot the enthalpy
POST: s-d-a y hm(*)
... the command in full is SET_DIAGRAM_AXIS
COLUMN NUMBER /*/: *
POST: set-title example 2g
POST:
POST:
POST: SET_EXP_FILE_FORMAT 5
POST: MAKE c:\jenkins\workspace\dev_pipeline\generate_console_examples/unite/distribution\macroResult.exp Y
... the command in full is MAKE_EXPERIMENTAL_DATAFI
POST: SET_EXP_FILE_FORMAT 10
POST:
POST: plot
... the command in full is PLOT_DIAGRAM
POST:
POST:Hit RETURN to continue
POST: @@ and finally the entropy
POST: s-d-a y sm(*)
... the command in full is SET_DIAGRAM_AXIS
COLUMN NUMBER /*/: *
POST: set-title example 2h
POST:
POST:
POST: SET_EXP_FILE_FORMAT 5
POST: MAKE c:\jenkins\workspace\dev_pipeline\generate_console_examples/unite/distribution\macroResult.exp Y
... the command in full is MAKE_EXPERIMENTAL_DATAFI
POST: SET_EXP_FILE_FORMAT 10
POST:
POST: plot
... the command in full is PLOT_DIAGRAM

POST:
POST:Hit RETURN to continue
POST: @@ The last example plots the Fe-V-C ternary system.
POST: @@ Calculate and plot Gm from the iron corner to VC
POST: ba
... the command in full is BACK
POLY: go da
... the command in full is GOTO_MODULE
TDB_SSOL6: rej sys
... the command in full is REJECT
VA DEFINED
BCC_B2 FCC_L12 FCC_COV
FCC_AUCU HCP_ORD REJECTED
GAS:G REJECTED
REINITIATING GES .....
TDB_SSOL6: d-sys fe v c
... the command in full is DEFINE_SYSTEM
FE V C
DEFINED
TDB_SSOL6: rej ph / all
... the command in full is REJECT
LIQUID:L FCC_A1 BCC_A2
HCP_A3 HCP_ZN DIAMOND_A4
TETRAGONAL_U CBCC_A12 CUB_A13
ORTHORHOMBIC_A20 SIGMA GRAPHITE
LAVES_C14 LAVES_C15 LAVES_C36
CEMENTITE KSI_CARBIDE M23C6
M7C3 M3C2 V3C2
M5C2 MC_ETA M4N
FECN_CHI ALM_D019 AL5FE4
ALTA_SIGMA ALTI FEPD
FEPD3 FESB FEU6
 FE2U FEUZR_DELTA FEZR2
FEZR3 V3SI REJECTED
TDB_SSOL6: rest ph fcc_a1 bcc_a2 hcp_a3 liq
... the command in full is RESTORE
FCC_A1 BCC_A2 HCP_A3
LIQUID:L RESTORED
TDB_SSOL6: get
... the command in full is GET_DATA
REINITIATING GES .....
ELEMENTS .....
SPECIES ......
PHASES .......
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
Creating a new composition set FCC_A1#2
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
Creating a new composition set HCP_A3#2
PARAMETERS ...
FUNCTIONS ....
Use the command LIST_REFERENCES to see the list of references for assessed data
-OK-
TDB_SSOL6: go p-3
... the command in full is GOTO_MODULE
POLY version 3.32
POLY: @@ Set conditions for a single equilibrium
POLY: s-c t=1000,p=1e5,n=1,w(v)=.0015,x(c)=.001
... the command in full is SET_CONDITION
POLY: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Using global minimization procedure
Calculated 7821 grid points in 0 s
Found the set of lowest grid points in 0 s
Calculated POLY solution 0 s, total time 0 s
POLY: l-e,,,,
... the command in full is LIST_EQUILIBRIUM
Output from POLY-3, equilibrium = 1, label A0 , database: SSOL6
Conditions:
T=1000, P=100000, N=1, W(V)=1.5E-3, X(C)=1E-3
DEGREES OF FREEDOM 0
Temperature 1000.00 K ( 726.85 C), Pressure 1.000000E+05
Number of moles of components 1.00000E+00, Mass in grams 5.57951E+01
Total Gibbs energy -4.23963E+04, Enthalpy 2.45646E+04, Volume 0.00000E+00
Component Moles W-Fraction Activity Potential Ref.stat
C 1.0000E-03 2.1527E-04 3.4515E-02 -2.7990E+04 SER
FE 9.9736E-01 9.9828E-01 6.1891E-03 -4.2279E+04 SER
V 1.6429E-03 1.5000E-03 4.0605E-07 -1.2236E+05 SER
BCC_A2 Status ENTERED Driving force 0.0000E+00
Moles 9.9814E-01, Mass 5.5735E+01, Volume fraction 0.0000E+00 Mass fractions:
FE 9.99368E-01 V 6.07213E-04 C 2.49276E-05
FCC_A1#2 Status ENTERED Driving force 0.0000E+00
Moles 1.8638E-03, Mass 6.0520E-02, Volume fraction 0.0000E+00 Mass fractions:
V 8.23694E-01 C 1.75507E-01 FE 7.99487E-04
POLY:Hit RETURN to continue
POLY: l-st p
... the command in full is LIST_STATUS
*** STATUS FOR ALL PHASES
PHASE STATUS DRIVING FORCE MOLES
FCC_A1#2 ENTERED 0.000000E+00 1.863776E-03
BCC_A2 ENTERED 0.000000E+00 9.981362E-01
FCC_A1#1 ENTERED -3.462152E-02 0.000000E+00
HCP_A3#2 ENTERED -2.875358E-01 0.000000E+00
HCP_A3#1 ENTERED -2.875358E-01 0.000000E+00
LIQUID ENTERED -6.510578E-01 0.000000E+00
POLY:Hit RETURN to continue
POLY: @@ Note we have several composition sets because fcc
POLY: @@ (and possibly hcp) can exist both as metallic and
POLY: @@ as carbide. However, in this case it is unnecessary
POLY: @@ as we are only interested in the value of the
POLY: @@ thermodynamic functions, not the equilibrium, and therefore
POLY: @@ we suspend them
POLY:
POLY: c-s p hcp_a3#2
... the command in full is CHANGE_STATUS
Status: /ENTERED/: sus
POLY: l-c
... the command in full is LIST_CONDITIONS
T=1000, P=100000, N=1, W(V)=1.5E-3, X(C)=1E-3
DEGREES OF FREEDOM 0
POLY: @@ We would like to calculate the Gibbs energy from
POLY: @@ pure Fe to the corner VC. Select a line with equal
POLY: @@ fraction of V and C
POLY: s-c x(v)-x(c)=0
... the command in full is SET_CONDITION
POLY: s-c w(v)=none
... the command in full is SET_CONDITION
POLY: l-c
... the command in full is LIST_CONDITIONS
T=1000, P=100000, N=1, X(C)=1E-3, X(V)-X(C)=0
DEGREES OF FREEDOM 0
POLY: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Normal POLY minimization, not global
Testing POLY result by global minimization procedure
10 ITS, CPU TIME USED 0 SECONDS
POLY: l-e,,,,
... the command in full is LIST_EQUILIBRIUM
Output from POLY-3, equilibrium = 1, label A0 , database: SSOL6
Conditions:
T=1000, P=100000, N=1, X(C)=1E-3, X(V)-X(C)=0
DEGREES OF FREEDOM 0
Temperature 1000.00 K ( 726.85 C), Pressure 1.000000E+05
Number of moles of components 1.00000E+00, Mass in grams 5.57983E+01
 Total Gibbs energy -4.23424E+04, Enthalpy 2.46245E+04, Volume 0.00000E+00
Component Moles W-Fraction Activity Potential Ref.stat
C 1.0000E-03 2.1526E-04 9.5381E-02 -1.9538E+04 SER
FE 9.9800E-01 9.9887E-01 6.1904E-03 -4.2277E+04 SER
V 1.0000E-03 9.1295E-04 1.6021E-07 -1.3010E+05 SER
BCC_A2 Status ENTERED Driving force 0.0000E+00
Moles 9.9858E-01, Mass 5.5752E+01, Volume fraction 0.0000E+00 Mass fractions:
FE 9.99691E-01 V 2.40126E-04 C 6.83917E-05
FCC_A1#2 Status ENTERED Driving force 0.0000E+00
Moles 1.4208E-03, Mass 4.5810E-02, Volume fraction 0.0000E+00 Mass fractions:
V 8.19759E-01 C 1.78955E-01 FE 1.28625E-03
POLY:Hit RETURN to continue
POLY: @@ Set the fraction of C as the axis
POLY: @@ The fraction of V will be the same
POLY: s-a-v
... the command in full is SET_AXIS_VARIABLE
Axis number: /1/: 1
Condition /NONE/: x(c)
Min value /0/: 0
Max value /1/: .5
Increment /.0125/: .0125
POLY: save tcex02c y
... the command in full is SAVE_WORKSPACES
POLY: @@ step along the axis
POLY: step
... the command in full is STEP_WITH_OPTIONS
Option? /NORMAL/: sep

Phase Region from 0.330065 for:

LIQUID
BCC_A2
FCC_A1#1
FCC_A1#2
Phase Region from 0.330065 for:
LIQUID
BCC_A2
FCC_A1#1
FCC_A1#2
Phase Region from 0.480604E-02 for:
HCP_A3#1
Phase Region from 0.480604E-02 for:
HCP_A3#1
*** Buffer saved on file *** c:\jenkins\workspace\dev_pipeline\generate_console_examples\examples\tcex02\tcex02c.POLY3
POLY: post
POLY-3 POSTPROCESSOR VERSION 3.2
POST: @@ plot the Gm versus carbon content
POST: l-p-s
... the command in full is LIST_PLOT_SETTINGS
GRAPHIC DEVICE: TC-UNITE Driver ( #22) PLOTFILE: SCREEN
FONT: (# 1) Arial Bold
AXIS PLOT YES
RASTER PLOT : NO
TRIANGULAR PLOT : NO
AUTOMATIC SCALING
AUTOMATIC AXIS TEXT
AXIS VARIABLES
POST: s-d-a x x(c)
... the command in full is SET_DIAGRAM_AXIS
POST: s-d-a y gm(*)
... the command in full is SET_DIAGRAM_AXIS
COLUMN NUMBER /*/: *
POST:
POST: set-lab d
... the command in full is SET_LABEL_CURVE_OPTION
POST: set-title example 2i
POST:
POST:
POST: SET_EXP_FILE_FORMAT 5
POST: MAKE c:\jenkins\workspace\dev_pipeline\generate_console_examples/unite/distribution\macroResult.exp Y
... the command in full is MAKE_EXPERIMENTAL_DATAFI
POST: SET_EXP_FILE_FORMAT 10
POST:
POST: plot
... the command in full is PLOT_DIAGRAM
POST:
POST:Hit RETURN to continue
POST: @@ This example is about more partial derivatives
POST: back
POLY: go da
... the command in full is GOTO_MODULE
TDB_SSOL6: rej sys
... the command in full is REJECT
VA DEFINED
BCC_B2 FCC_L12 FCC_COV
FCC_AUCU HCP_ORD REJECTED
GAS:G REJECTED
REINITIATING GES .....
TDB_SSOL6: def-sys al cu
... the command in full is DEFINE_SYSTEM
AL CU DEFINED
TDB_SSOL6: get
... the command in full is GET_DATA
REINITIATING GES .....
ELEMENTS .....
SPECIES ......
PHASES .......
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
PARAMETERS ...
FUNCTIONS ....
Use the command LIST_REFERENCES to see the list of references for assessed data
-OK-
TDB_SSOL6: go p-3
... the command in full is GOTO_MODULE
POLY version 3.32
POLY: s-c t=1400 p=1e5 n=1 x(al)=.1
... the command in full is SET_CONDITION
POLY: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Using global minimization procedure
Calculated 11669 grid points in 0 s
Found the set of lowest grid points in 0 s
Calculated POLY solution 0 s, total time 0 s
POLY: l-e,,,,
... the command in full is LIST_EQUILIBRIUM
Output from POLY-3, equilibrium = 1, label A0 , database: SSOL6
Conditions:
T=1400, P=100000, N=1, X(AL)=0.1
DEGREES OF FREEDOM 0
Temperature 1400.00 K ( 1126.85 C), Pressure 1.000000E+05
Number of moles of components 1.00000E+00, Mass in grams 5.98896E+01
Total Gibbs energy -8.53069E+04, Enthalpy 3.62263E+04, Volume 0.00000E+00
Component Moles W-Fraction Activity Potential Ref.stat
AL 1.0000E-01 4.5053E-02 1.3593E-06 -1.5724E+05 SER
CU 9.0000E-01 9.5495E-01 1.3045E-03 -7.7314E+04 SER
LIQUID Status ENTERED Driving force 0.0000E+00
Moles 1.0000E+00, Mass 5.9890E+01, Volume fraction 0.0000E+00 Mass fractions:
CU 9.54947E-01 AL 4.50529E-02
POLY:Hit RETURN to continue
POLY: @@ Check the activity of aluminum
POLY: show acr(al)
... the command in full is SHOW_VALUE
ACR(AL)=1.359263E-6
POLY: @@ This activity value is referred to fcc Al at 298.15 K.
POLY: @@ Set the proper reference state for activities
POLY: set-ref-state al
... the command in full is SET_REFERENCE_STATE
Reference phase: liq
Temperature /*/:
Pressure /1E5/:
POLY:
POLY: set-ref-state cu
... the command in full is SET_REFERENCE_STATE
Reference phase: liq
Temperature /*/:
Pressure /1E5/:
POLY:
POLY: show acr(al)
... the command in full is SHOW_VALUE
ACR(AL)=8.0990275E-4
POLY: @@ This value is better. The corresponding chemical potential is
POLY: show mur(al)
... the command in full is SHOW_VALUE
MUR(AL)=-82862.697
POLY: @@ The relation is simply that acr(al)=exp(mur(al)/RT). Check that
POLY: enter fun test
... the command in full is ENTER_SYMBOL
Function: exp(mur(al)/8.31451/T);
POLY: show test
... the command in full is SHOW_VALUE
TEST=8.0990275E-4
POLY:Hit RETURN to continue
POLY: @@ POLY allows the calculation of partial derivatives of thermodynamic
POLY: @@ quantities of original reference state with respect to fractions
POLY: @@ that are conditions. For example
POLY: show gm.x(al)
... the command in full is SHOW_VALUE
GM.X(AL)=-79930.097
POLY: @@ This is not the same as the chemical potential. It actually
POLY: @@ is equal to the so-called diffusion potential: mu(al)-mu(cu).
POLY:
POLY: ent fun diffmu=mu(al)-mu(cu);
... the command in full is ENTER_SYMBOL
POLY: show diffmu
... the command in full is SHOW_VALUE
DIFFMU=-79930.097
POLY: @@ The relation between the chemical potential and the partial derivative is
POLY: @@ mu(al) = gm + gm.x(al) - x(al)*gm.x(al)
POLY:
POLY: @@ We can also enter this as a function.
POLY: enter fun dgdx=gm+gm.x(al)-x(al)*gm.x(al);
... the command in full is ENTER_SYMBOL
POLY: sh dgdx
... the command in full is SHOW_VALUE
DGDX=-157243.97
POLY: sh mu(al)
... the command in full is SHOW_VALUE
MU(AL)=-157243.97
POLY: @@ Partial entropy is the negative of mu(al).t
POLY: ent fun ps=-mu(al).t;
... the command in full is ENTER_SYMBOL
POLY: sh ps
... the command in full is SHOW_VALUE
PS=95.218667
POLY: @@ Partial enthalpy is h = g + s*t
POLY: enter fun ph=mu(al)+ps*t;
... the command in full is ENTER_SYMBOL
POLY: sh ph
... the command in full is SHOW_VALUE
PH=-23937.838
POLY: @@ Partial enthalpy can also be calculated in a similar way as chemical
POLY: @@ potential
POLY: @@ partial enthalpy = hm + hm.x(al) - x(al)*hm.x(al)
POLY: ent fun ph1=hm+hm.x(al)-x(al)*hm.x(al);
... the command in full is ENTER_SYMBOL
POLY: sh ph1
... the command in full is SHOW_VALUE
PH1=-23937.838
POLY: @@ As can be seen, ph1 = ph.
POLY: @@ Another useful quantity is mu(al).x(al). That is related to
POLY: @@ the thermodynamic factor and part of the diffusion coefficient.
POLY: show mu(al).x(al)
... the command in full is SHOW_VALUE
MU(AL).X(AL)=324789.82
POLY:
POLY: set-inter
... the command in full is SET_INTERACTIVE
POLY:
tcex03

SYS:About

Thermo-Calc / DICTRA is software package for calculation of phase diagrams,

simulation of phase transformation kinetics and much more.

Copyright Foundation for Computational Thermodynamics,

Stockholm, Sweden

Software running on Windows 64-bit wordlength

Compiler: unknown compiler
License library version: 9.7.0.0036
Linked: Tue Oct 15 12:24:46 2024

SYS:SYS:MACRO
SYS: set-echo
SYS:
SYS: @@ Calculating an isothermal section using the Ternary module
SYS:
SYS: set-log ex03,,
SYS:
SYS: go tern
... the command in full is GOTO_MODULE
14:33:32,404 [Thread-0] INFO LicenseManager: Initializing user: [email protected]
14:33:32,417 [Thread-0] INFO LicenseController: Running License Spring in DEV environment.
14:33:33,705 [Thread-0] INFO LicenseManager: There is an activated standalone license for [email protected] for TC-
Application
14:33:33,706 [Thread-0] INFO StandaloneLicenseController: Checking out license for: Thermo-Calc

Quick ternary phase diagram calculation module

THERMODYNAMIC DATABASE module

Database folder:
C:\jenkins\workspace\dev_pipeline\generate_console_examples\databases\data
Current database: Steels/Fe-Alloys v11.0

VA /- DEFINED
DICTRA_FCC_A1 REJECTED
Current database: Iron Demo Database v5.0

VA /- DEFINED
Database: /FEDEMO/: FEDEMO
First element: ?
No list of assessed systems in this database
First element: fe
Second element: c
Third element: cr
Phase Diagram, Monovariants, or Liquidus Surface: /Phase_Diagram/: Phase_Diagram
Temperature (C /1000/: 1200
Global minimization on: /Y/: Y
VA /- DEFINED
REINITIATING GES .....
C CR FE
DEFINED
**********************************************************
* WARNING: This database has no list of assessed systems *
* The diagram may be wrong. *
**********************************************************
Quit? /Y/: N
14:33:34,955 [Thread-0] INFO JavaWrapper: *** Invoking Gibbs Energy System v6 ***
ELEMENTS .....
SPECIES ......
PHASES .......
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
Creating a new composition set FCC_A1#2
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
PARAMETERS ...
FUNCTIONS ....
Use the command LIST_REFERENCES to see the list of references for assessed data

-OK-
The condition X(CR)=.1234 created
The condition X(FE)=.1234 created
Version S mapping is selected
Generating start equilibrium 1
Generating start equilibrium 2
Generating start equilibrium 3
Generating start equilibrium 4
Generating start equilibrium 5
Generating start equilibrium 6
Generating start equilibrium 7
Generating start equilibrium 8
Generating start equilibrium 9

Organizing start points

Using ADDED start equilibria

Generating start point 1

Generating start point 2
Generating start point 3
Generating start point 4
Generating start point 5
Generating start point 6
Generating start point 7
Generating start point 8
Generating start point 9
Generating start point 10
Working hard
Generating start point 11
Generating start point 12
Generating start point 13
Generating start point 14
Generating start point 15
Generating start point 16
Generating start point 17
Generating start point 18
Generating start point 19
Generating start point 20
Generating start point 21
Phase region boundary 1 at: 1.750E-01 1.750E-01
** GRAPHITE
M7C3
Calculated. 11 equilibria
Phase region boundary 2 at: 2.652E-01 8.482E-02
** GRAPHITE
** M3C2
M7C3
Phase region boundary 3 at: 5.652E-01 8.482E-02
** M3C2
M7C3
Calculated 20 equilibria
Phase region boundary 4 at: 3.000E-01 0.000E+00
GRAPHITE
** M3C2
Phase region boundary 5 at: 2.652E-01 8.482E-02
** GRAPHITE
M7C3
Calculated. 18 equilibria
Phase region boundary 6 at: 9.822E-02 2.518E-01
** CEMENTITE
** GRAPHITE
M7C3
Phase region boundary 7 at: 1.457E-01 5.793E-01
** CEMENTITE
M7C3
Calculated. 3 equilibria
Phase region boundary 8 at: 1.610E-01 5.640E-01
** LIQUID
** CEMENTITE
M7C3
Phase region boundary 9 at: 1.414E-01 6.131E-01
** LIQUID
M7C3
Calculated. 7 equilibria
Phase region boundary 10 at: 1.820E-01 5.842E-01
** LIQUID
** FCC_A1#2
M7C3
Phase region boundary 11 at: 1.646E-01 6.458E-01
** FCC_A1#1
M7C3
Calculated. 28 equilibria
Phase region boundary 12 at: 3.658E-01 4.629E-01
** FCC_A1#1
** M23C6
M7C3
Phase region boundary 13 at: 5.141E-01 2.324E-01
** M23C6
M7C3
Calculated 33 equilibria
Phase region boundary 14 at: 3.369E-01 5.455E-01
FCC_A1#1
** M23C6
Calculated. 2 equilibria
Phase region boundary 15 at: 3.450E-01 5.382E-01
** BCC_A2
FCC_A1#1
** M23C6
Phase region boundary 16 at: 2.028E-01 7.787E-01
** BCC_A2
FCC_A1#1
Calculated 21 equilibria
Phase region boundary 17 at: 3.620E-01 5.294E-01
** BCC_A2
M23C6
Calculated 65 equilibria
Phase region boundary 18 at: 6.933E-02 8.073E-01
LIQUID
** FCC_A1#1
Calculated 26 equilibria
Phase region boundary 19 at: 8.694E-02 6.926E-01
** LIQUID
CEMENTITE
Calculated. 5 equilibria
Phase region boundary 20 at: 6.004E-02 7.169E-01
** LIQUID
CEMENTITE
** GRAPHITE
Phase region boundary 21 at: 3.674E-02 3.383E-01
CEMENTITE
** GRAPHITE
Calculated. 3 equilibria
Terminating at known equilibrium
Phase region boundary 22 at: 2.330E-02 3.787E-01
LIQUID
** GRAPHITE
Calculated 19 equilibria
Phase region boundary 23 at: 1.750E-01 1.750E-01
 ** GRAPHITE
M7C3
Calculated. 9 equilibria
Terminating at known equilibrium
Phase region boundary 24 at: 1.750E-01 1.750E-01
** GRAPHITE
M7C3
Calculated. 11 equilibria
Terminating at known equilibrium
Phase region boundary 25 at: 1.750E-01 1.750E-01
** GRAPHITE
M7C3
Calculated. 9 equilibria
Terminating at known equilibrium
Phase region boundary 26 at: 3.000E-01 0.000E+00
GRAPHITE
** M3C2
Phase region boundary 27 at: 2.652E-01 8.482E-02
** GRAPHITE
M7C3
Calculated. 18 equilibria
Terminating at known equilibrium
Phase region boundary 28 at: 5.652E-01 8.482E-02
** M3C2
M7C3
Calculated 31 equilibria
Phase region boundary 29 at: 6.432E-01 6.818E-03
** M3C2
M7C3
Calculated 15 equilibria
Phase region boundary 30 at: 6.432E-01 6.818E-03
** M3C2
M7C3
Calculated. 9 equilibria
Terminating at known equilibrium
Phase region boundary 31 at: 8.930E-01 3.418E-03
BCC_A2
** M23C6
Calculated 12 equilibria
Phase region boundary 32 at: 8.930E-01 3.418E-03
BCC_A2
** M23C6
Calculated. 54 equilibria
Terminating at known equilibrium
Phase region boundary 33 at: 1.172E-02 3.947E-01
LIQUID
** GRAPHITE
Calculated. 3 equilibria
Terminating at known equilibrium
Phase region boundary 34 at: 1.172E-02 3.947E-01
LIQUID
** GRAPHITE
Calculated 22 equilibria
Phase region boundary 35 at: 6.068E-03 4.025E-01
LIQUID
** GRAPHITE
Calculated. 4 equilibria
Terminating at known equilibrium
Phase region boundary 36 at: 6.068E-03 4.025E-01
LIQUID
** GRAPHITE
Calculated 9 equilibria
Phase region boundary 37 at: 1.262E-02 8.673E-01
** LIQUID
FCC_A1#1
Calculated 10 equilibria
Phase region boundary 38 at: 1.262E-02 8.673E-01
** LIQUID
FCC_A1#1
Calculated. 7 equilibria
Terminating at known equilibrium
Phase region boundary 39 at: 4.578E-01 4.348E-01
BCC_A2
** M23C6
Calculated 57 equilibria
Phase region boundary 40 at: 4.578E-01 4.348E-01
BCC_A2
** M23C6
Calculated. 11 equilibria
Terminating at known equilibrium
Phase region boundary 41 at: 6.789E-01 2.163E-01
BCC_A2
** M23C6
Calculated 30 equilibria
Phase region boundary 42 at: 6.789E-01 2.163E-01
BCC_A2
** M23C6
Calculated. 33 equilibria
Terminating at known equilibrium
*** BUFFER SAVED ON FILE: C:\Users\azureuser\AppData\Local\Temp\ISOTHER_002.POLY3
CPU time for mapping 9 seconds
POSTPROCESSOR VERSION 3.2
Setting automatic diagram axes
POSTPROCESSOR VERSION 3.2
 Setting automatic diagram axes

POST:
POST: set-title example 3a
POST:
POST: SET_EXP_FILE_FORMAT 5
POST: MAKE c:\jenkins\workspace\dev_pipeline\generate_console_examples/unite/distribution\macroResult.exp Y
... the command in full is MAKE_EXPERIMENTAL_DATAFI
POST: SET_EXP_FILE_FORMAT 10
POST:
POST: plot
... the command in full is PLOT_DIAGRAM

POST:
POST:Hit RETURN to continue
POST: @@ Add some labels
POST: add .35 .3
... the command in full is ADD_LABEL_TEXT
Automatic phase labels? /Y/:
Automatic labelling not always possible
Using global minimization procedure
Using already calculated grid
Found the set of lowest grid points in 0 s
Calculated POLY solution 0 s, total time 0 s
Stable phases are: GRAPHITE+M7C3
Text size: /.36/:
POST: add .05 .15
... the command in full is ADD_LABEL_TEXT
Automatic phase labels? /Y/:
Automatic labelling not always possible
Using global minimization procedure
Using already calculated grid
Found the set of lowest grid points in 0 s
Calculated POLY solution 0 s, total time 0 s
Stable phases are: FCC_A1+M7C3
Text size: /.36/:
POST: set-title example 3b
POST:
POST:
POST: SET_EXP_FILE_FORMAT 5
POST: MAKE c:\jenkins\workspace\dev_pipeline\generate_console_examples/unite/distribution\macroResult.exp Y
... the command in full is MAKE_EXPERIMENTAL_DATAFI
POST: SET_EXP_FILE_FORMAT 10
POST:
POST: plot
... the command in full is PLOT_DIAGRAM
POST:
POST:Hit RETURN to continue
POST: add .3 .01
... the command in full is ADD_LABEL_TEXT
Automatic phase labels? /Y/:
Automatic labelling not always possible
Using global minimization procedure
Using already calculated grid
Found the set of lowest grid points in 0 s
Calculated POLY solution 0 s, total time 0 s
Stable phases are: LIQUID+GRAPHITE
Text size: /.36/:
POST: add .35 .1
... the command in full is ADD_LABEL_TEXT
Automatic phase labels? /Y/:
Automatic labelling not always possible
Using global minimization procedure
Using already calculated grid
Found the set of lowest grid points in 0 s
Calculated POLY solution 0 s, total time 0 s
Stable phases are: CEMENTITE+GRAPHITE+M7C3
Text size: /.36/:
POST: add .02 .5
... the command in full is ADD_LABEL_TEXT
Automatic phase labels? /Y/:
Automatic labelling not always possible
Using global minimization procedure
Using already calculated grid
Found the set of lowest grid points in 0 s
Calculated POLY solution 0 s, total time 0 s
Stable phases are: BCC_A2+M23C6
Text size: /.36/:
POST: set-title example 3c
POST:
POST:
POST: SET_EXP_FILE_FORMAT 5
POST: MAKE c:\jenkins\workspace\dev_pipeline\generate_console_examples/unite/distribution\macroResult.exp Y
... the command in full is MAKE_EXPERIMENTAL_DATAFI
POST: SET_EXP_FILE_FORMAT 10
POST:
POST: plot
... the command in full is PLOT_DIAGRAM

POST:
POST:Hit RETURN to continue
POST: @@ We can try the same exercise as in TCEX_01 which uses
POST: @@ carbon activity on one axis
POST: s-d-a x ac c
... the command in full is SET_DIAGRAM_AXIS
POST: set-title example 3d
POST:
POST:
POST: SET_EXP_FILE_FORMAT 5
POST: MAKE c:\jenkins\workspace\dev_pipeline\generate_console_examples/unite/distribution\macroResult.exp Y
... the command in full is MAKE_EXPERIMENTAL_DATAFI
POST: SET_EXP_FILE_FORMAT 10
POST:
POST: plot
... the command in full is PLOT_DIAGRAM

POST:
POST:Hit RETURN to continue
POST: @@ With these axes it is better to have a square diagram.
POST: s-dia-type
... the command in full is SET_DIAGRAM_TYPE
TRIANGULAR DIAGRAM (Y OR N) /N/: N
CREATE TETRAHEDRON WRML FILE (Y OR N) /N/:
POST:
POST: set-title example 3e
POST:
POST:
POST: SET_EXP_FILE_FORMAT 5
POST: MAKE c:\jenkins\workspace\dev_pipeline\generate_console_examples/unite/distribution\macroResult.exp Y
... the command in full is MAKE_EXPERIMENTAL_DATAFI
POST: SET_EXP_FILE_FORMAT 10
POST:
POST: plot
... the command in full is PLOT_DIAGRAM

POST:
POST:Hit RETURN to continue
POST: @@ The activity axis is probably better as logarithmic
POST: s-a-ty x
... the command in full is SET_AXIS_TYPE
AXIS TYPE /LINEAR/: log
POST: set-title example 3f
POST:
POST:
POST: SET_EXP_FILE_FORMAT 5
POST: MAKE c:\jenkins\workspace\dev_pipeline\generate_console_examples/unite/distribution\macroResult.exp Y
... the command in full is MAKE_EXPERIMENTAL_DATAFI
POST: SET_EXP_FILE_FORMAT 10
POST:
POST: plot
... the command in full is PLOT_DIAGRAM
POST:
POST:Hit RETURN to continue
POST: @@ In order for pure graphite to have activity one, the reference
POST: @@ state of C should be set to graphite. In addition,
POST: @@ the solubility lines now cross. Is the diagram wrong?
POST: @@ No, in this case one should not use the mole fraction of Cr
POST: @@ but the metallic fraction. This can be fixed by setting
POST: @@ the status of C to "special". All species set as special
POST: @@ are excluded from the summation of fractions.
POST: @@ The special status is set in the POLY module
POST: ba
... the command in full is BACK
14:34:11,515 [Thread-0] INFO StandaloneLicenseController: Releasing license for: Thermo-Calc
SYS: go p-3
... the command in full is GOTO_MODULE
14:34:11,516 [Thread-0] INFO StandaloneLicenseController: Checking out license for: Thermo-Calc
POLY:
POLY: s-r-s
... the command in full is SET_REFERENCE_STATE
Component: c
Reference phase: gra
Temperature /*/:
Pressure /1E5/:
POLY: ch-st
... the command in full is CHANGE_STATUS
For phases, species or components? /PHASES/: c
Name(s): c
Status: /ENTERED/: ?
FILE SYSTEM ERROR IN FILHLP
ERROR 1717 READING HELP FILE
Status: /ENTERED/: special
POLY:
POLY: post
POST:
POST: set-title example 3g
POST:
POST:
POST: SET_EXP_FILE_FORMAT 5
POST: MAKE c:\jenkins\workspace\dev_pipeline\generate_console_examples/unite/distribution\macroResult.exp Y
... the command in full is MAKE_EXPERIMENTAL_DATAFI
POST: SET_EXP_FILE_FORMAT 10
POST:
POST: plot
... the command in full is PLOT_DIAGRAM

POST:
POST:Hit RETURN to continue
POST: @@ Finally scale
POST: s-s x n .001 1
... the command in full is SET_SCALING_STATUS
POST: set-title example 3h
POST:
POST:
POST: SET_EXP_FILE_FORMAT 5
POST: MAKE c:\jenkins\workspace\dev_pipeline\generate_console_examples/unite/distribution\macroResult.exp Y
... the command in full is MAKE_EXPERIMENTAL_DATAFI
POST: SET_EXP_FILE_FORMAT 10
POST:
POST: plot
... the command in full is PLOT_DIAGRAM

POST:
POST:Hit RETURN to continue
POST: @@ This kind of diagram is useful to understand diffusion paths.
POST:
POST: @@ The phase labels were lost when we changed axis
POST: @@ To add them back
POST: add .05 .3
... the command in full is ADD_LABEL_TEXT
Automatic phase labels? /Y/:
Automatic labelling not always possible
Testing POLY result by global minimization procedure
Stable phases are: FCC_A1+M7C3
Text size: /.36/:
POST: set-title example 3i
POST:
POST:
POST: SET_EXP_FILE_FORMAT 5
POST: MAKE c:\jenkins\workspace\dev_pipeline\generate_console_examples/unite/distribution\macroResult.exp Y
... the command in full is MAKE_EXPERIMENTAL_DATAFI
POST: SET_EXP_FILE_FORMAT 10
POST:
POST: plot
... the command in full is PLOT_DIAGRAM

POST:
POST: set-inter
... the command in full is SET_INTERACTIVE_MODE
POST:
tcex04

SYS:About

Thermo-Calc / DICTRA is software package for calculation of phase diagrams,

simulation of phase transformation kinetics and much more.

Copyright Foundation for Computational Thermodynamics,

Stockholm, Sweden

Software running on Windows 64-bit wordlength

Compiler: unknown compiler
License library version: 9.7.0.0036
Linked: Tue Oct 15 12:24:46 2024

SYS:SYS:MACRO
SYS: set-echo
SYS:
SYS: @@ Calculating the miscibility gap in the Fe-Cr system.
SYS:
SYS: set-log ex04,,,
SYS:
SYS: go data
... the command in full is GOTO_MODULE
14:35:11,356 [Thread-0] INFO LicenseManager: Initializing user: [email protected]
14:35:11,370 [Thread-0] INFO LicenseController: Running License Spring in DEV environment.
14:35:12,759 [Thread-0] INFO LicenseManager: There is an activated standalone license for [email protected] for TC-
Application
THERMODYNAMIC DATABASE module
Database folder:
C:\jenkins\workspace\dev_pipeline\generate_console_examples\databases\data
Current database: Steels/Fe-Alloys v11.0

VA /- DEFINED
DICTRA_FCC_A1 REJECTED
TDB_TCFE11: sw FEDEMO
... the command in full is SWITCH_DATABASE
Current database: Iron Demo Database v5.0

VA /- DEFINED
TDB_FEDEMO: def-sys
... the command in full is DEFINE_SYSTEM
ELEMENTS: fe cr
FE CR DEFINED
TDB_FEDEMO: l-sys
... the command in full is LIST_SYSTEM
ELEMENTS, SPECIES, PHASES OR CONSTITUENTS: /CONSTITUENT/:
BCC_A2 :CR FE:VA:
#Body-Centered Cubic (W, A2, bcc) #cI2 #Im-3m # #602e7f15105f8553a825b4e4
CBCC_A12 :CR FE:VA:
#alpha-Mn (A12) #cI58 #I-43m # #602e7f15105f8553a825b4dc
CHI_A12 :CR FE:CR:CR FE:
#alpha-Mn (A12) #cI58 #I-43m # #602e7f15105f8553a825b4dc
CUB_A13 :CR FE:VA:
#beta-Mn (A13) #cP20 #P4_132 # #602e7f15105f8553a825b4dd
FCC_A1 :CR FE:VA:
#Face-Centered Cubic (Cu, A1, fcc) #cF4 #Fm-3m # #602e7f15105f8553a825b4d9
GAS:G :CR CR2 FE FE2:
#Gas # # # #6038cfcf41046d48150aa2e6
HCP_A3 :CR FE:VA:
#Hexagonal Close Packed (Mg, A3, hcp) #hP2 #P6_3/mmc #
#602e7f15105f8553a825b4e6
LAVES_PHASE_C14 :CR FE:CR FE:
#MgZn2 Hexagonal Laves (C14) #hP12 #P6_3/mmc # #602e7f15105f8553a825b52b
LIQUID:L :CR FE:
#Liquid # # # #6038cfda41046d48150aa2e7
SIGMA :CR FE:CR:CR FE:
#sigma-CrFe (D8b) #tP30 #P4_2/mnm # #602e7f15105f8553a825b5b9
TDB_FEDEMO: rej ph /all
... the command in full is REJECT
BCC_A2 CBCC_A12 CHI_A12
CUB_A13 FCC_A1 GAS:G
HCP_A3 LAVES_PHASE_C14 LIQUID:L
SIGMA REJECTED
TDB_FEDEMO: rest ph liquid fcc_a1 bcc_a2 sigma
... the command in full is RESTORE
LIQUID:L FCC_A1 BCC_A2
SIGMA RESTORED
TDB_FEDEMO: get
... the command in full is GET_DATA
14:35:13,768 [Thread-0] INFO JavaWrapper: *** Invoking Gibbs Energy System v6 ***
REINITIATING GES .....
ELEMENTS .....
SPECIES ......
PHASES .......
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
PARAMETERS ...
FUNCTIONS ....

Use the command LIST_REFERENCES to see the list of references for assessed data
-OK-
TDB_FEDEMO: go p-3
... the command in full is GOTO_MODULE
14:35:14,251 [Thread-0] INFO StandaloneLicenseController: Checking out license for: Thermo-Calc

POLY version 3.32

POLY: l-st
... the command in full is LIST_STATUS
Option /CPS/:
*** STATUS FOR ALL COMPONENTS
COMPONENT STATUS REF. STATE T(K) P(Pa)
VA ENTERED SER
CR ENTERED SER
FE ENTERED SER
*** STATUS FOR ALL PHASES
PHASE STATUS DRIVING FORCE MOLES
SIGMA ENTERED 0.000000E+00 0.000000E+00
FCC_A1 ENTERED 0.000000E+00 0.000000E+00
BCC_A2 ENTERED 0.000000E+00 0.000000E+00
LIQUID ENTERED 0.000000E+00 0.000000E+00
*** STATUS FOR ALL SPECIES
 CR ENTERED CR2 ENTERED FE ENTERED FE2 ENTERED VA ENTERED
POLY:Hit RETURN to continue
POLY: @@ There is a miscibility gap in BCC Fe-Cr.
POLY: @@ Let us first calculate the low temperature region.
POLY: s-c x(cr)=.6 t=700 p=101325 n=1
... the command in full is SET_CONDITION
POLY: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Using global minimization procedure
Calculated 2579 grid points in 1 s
Found the set of lowest grid points in 0 s
Creating a new composition set BCC_A2#2
Calculated POLY solution 1 s, total time 2 s
Creating a new composition set BCC_A2#3
POLY: l-e
... the command in full is LIST_EQUILIBRIUM
OUTPUT TO SCREEN OR FILE /SCREEN/:
Options /VWCS/:
Output from POLY-3, equilibrium = 1, label A0 , database: FEDEMO
Conditions:
X(CR)=0.6, T=700, P=101325, N=1
DEGREES OF FREEDOM 0
Temperature 700.00 K ( 426.85 C), Pressure 1.013250E+05
Number of moles of components 1.00000E+00, Mass in grams 5.35364E+01
Total Gibbs energy -2.30658E+04, Enthalpy 1.31801E+04, Volume 7.26548E-06
Component Moles W-Fraction Activity Potential Ref.stat
CR 6.0000E-01 5.8274E-01 2.3703E-02 -2.1780E+04 SER
FE 4.0000E-01 4.1726E-01 1.3643E-02 -2.4995E+04 SER
BCC_A2#3 Status ENTERED Driving force 0.0000E+00
Moles 6.0116E-01, Mass 3.1437E+01, Volume fraction 6.0322E-01 Mass fractions:
CR 9.17514E-01 FE 8.24857E-02
BCC_A2#1 Status ENTERED Driving force 0.0000E+00
Moles 3.9884E-01, Mass 2.2100E+01, Volume fraction 3.9678E-01 Mass fractions:
FE 8.93487E-01 CR 1.06513E-01
POLY:Hit RETURN to continue
POLY: @@ Now make a calculation at a higher temperature
POLY: s-c t=900
... the command in full is SET_CONDITION
POLY: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Using global minimization procedure
Calculated 2579 grid points in 0 s
Found the set of lowest grid points in 0 s
Calculated POLY solution 0 s, total time 0 s
POLY: l-e
... the command in full is LIST_EQUILIBRIUM
OUTPUT TO SCREEN OR FILE /SCREEN/:
Options /VWCS/:
Output from POLY-3, equilibrium = 1, label A0 , database: FEDEMO
Conditions:
X(CR)=0.6, T=900, P=101325, N=1
DEGREES OF FREEDOM 0
Temperature 900.00 K ( 626.85 C), Pressure 1.013250E+05
Number of moles of components 1.00000E+00, Mass in grams 5.35364E+01
Total Gibbs energy -3.49346E+04, Enthalpy 2.36851E+04, Volume 7.26372E-06
Component Moles W-Fraction Activity Potential Ref.stat
CR 6.0000E-01 5.8274E-01 1.2779E-02 -3.2626E+04 SER
FE 4.0000E-01 4.1726E-01 5.9087E-03 -3.8398E+04 SER
SIGMA Status ENTERED Driving force 0.0000E+00
Moles 6.4237E-01, Mass 3.4605E+01, Volume fraction 6.3941E-01 Mass fractions:
FE 5.04665E-01 CR 4.95335E-01
BCC_A2#3 Status ENTERED Driving force 0.0000E+00
Moles 3.5763E-01, Mass 1.8932E+01, Volume fraction 3.6059E-01 Mass fractions:
CR 7.42495E-01 FE 2.57505E-01
POLY:Hit RETURN to continue
POLY: @@ The Fe-Cr phase diagram has three non-connected two-phase regions.
POLY:
POLY: s-a-v 1 x(cr)
... the command in full is SET_AXIS_VARIABLE
Min value /0/: 0
Max value /1/: 1
Increment /.025/:
POLY: s-a-v 2
... the command in full is SET_AXIS_VARIABLE
Condition /NONE/: t
Min value /0/: 600
Max value /1/: 2200
Increment /40/:
POLY: @@ Always use a SAVE command before MAP (or STEP) otherewise unless
POLY: @@ you want to overlay this calculation with an earlier one
POLY: save tcex04 y
... the command in full is SAVE_WORKSPACES
POLY: map
Version S mapping is selected
Generating start equilibrium 1
Generating start equilibrium 2
Generating start equilibrium 3
Generating start equilibrium 4
Generating start equilibrium 5
Generating start equilibrium 6
Generating start equilibrium 7
Generating start equilibrium 8
Generating start equilibrium 9
Generating start equilibrium 10
Generating start equilibrium 11
Generating start equilibrium 12
Organizing start points
Using ADDED start equilibria
Generating start point 1
Generating start point 2
Generating start point 3
Generating start point 4
Generating start point 5
Generating start point 6
Generating start point 7
Generating start point 8
Generating start point 9
Generating start point 10
Working hard
Generating start point 11
Generating start point 12
Generating start point 13
Generating start point 14
Generating start point 15
Generating start point 16
Generating start point 17
Generating start point 18
Generating start point 19
Generating start point 20
Working hard
Working hard
Phase region boundary 1 at: 1.067E-02 1.169E+03
BCC_A2#1
** FCC_A1
Calculated 12 equilibria
Phase region boundary 2 at: 1.067E-02 1.169E+03
BCC_A2#1
** FCC_A1
Calculated 42 equilibria
Phase region boundary 3 at: 5.119E-01 6.100E+02
** BCC_A2#1
BCC_A2#2
Calculated.. 2 equilibria
Terminating at axis limit.
Phase region boundary 4 at: 5.112E-01 6.000E+02
BCC_A2#1
** BCC_A2#2
Calculated. 10 equilibria
Phase region boundary 5 at: 5.192E-01 7.875E+02
BCC_A2#1
** BCC_A2#2
** SIGMA
Phase region boundary 6 at: 6.762E-01 7.875E+02
BCC_A2#1
** SIGMA
Calculated.. 54 equilibria
Calculated 54 equilibria
Phase region boundary 7 at: 6.762E-01 7.875E+02
BCC_A2#1
** SIGMA
Calculated. 58 equilibria
Terminating at known equilibrium
Phase region boundary 8 at: 5.119E-01 6.100E+02
** BCC_A2#1
BCC_A2#2
Calculated. 9 equilibria
Terminating at known equilibrium
Phase region boundary 9 at: 5.119E-01 6.100E+02
** BCC_A2#1
BCC_A2#2
Calculated.. 2 equilibria
Terminating at known equilibrium
Terminating at axis limit.
Phase region boundary 10 at: 5.119E-01 6.100E+02
** BCC_A2#1
BCC_A2#2
Calculated. 9 equilibria
Terminating at known equilibrium
Phase region boundary 11 at: 4.325E-02 1.137E+03
BCC_A2#1
** FCC_A1
Calculated 49 equilibria
Phase region boundary 12 at: 4.325E-02 1.137E+03
BCC_A2#1
** FCC_A1
Calculated 14 equilibria
Phase region boundary 13 at: 1.006E-01 1.137E+03
BCC_A2#1
** FCC_A1
Calculated 25 equilibria
Phase region boundary 14 at: 1.006E-01 1.137E+03
BCC_A2#1
** FCC_A1
Calculated 34 equilibria
Phase region boundary 15 at: 1.224E-02 1.663E+03
** BCC_A2#1
FCC_A1
Calculated 43 equilibria
Phase region boundary 16 at: 1.224E-02 1.663E+03
** BCC_A2#1
FCC_A1
Calculated 12 equilibria
Phase region boundary 17 at: 9.640E-03 1.809E+03
LIQUID
** BCC_A2#1
Calculated 11 equilibria
Phase region boundary 18 at: 9.640E-03 1.809E+03
LIQUID
** BCC_A2#1
 Calculated 93 equilibria
Phase region boundary 19 at: 3.471E-01 1.807E+03
LIQUID
** BCC_A2#1
Calculated 38 equilibria
Phase region boundary 20 at: 3.471E-01 1.807E+03
LIQUID
** BCC_A2#1
Calculated 64 equilibria
Phase region boundary 21 at: 6.881E-01 2.007E+03
LIQUID
** BCC_A2#1
Calculated 68 equilibria
Phase region boundary 22 at: 6.881E-01 2.007E+03
LIQUID
** BCC_A2#1
Calculated 39 equilibria
Phase region boundary 23 at: 9.910E-01 2.176E+03
LIQUID
** BCC_A2#1
Calculated 90 equilibria
Phase region boundary 24 at: 9.910E-01 2.176E+03
LIQUID
** BCC_A2#1
Calculated 12 equilibria
*** BUFFER SAVED ON FILE: c:\jenkins\workspace\dev_pipeline\generate_console_examples\examples\tcex04\tcex04.POLY3
CPU time for mapping 8 seconds
POLY:
POLY: post
POLY-3 POSTPROCESSOR VERSION 3.2
Setting automatic diagram axes
POST:
POST: s-t-s 6
... the command in full is SET_TIELINE_STATUS
POST: set_title example 4a
POST:
POST: SET_EXP_FILE_FORMAT 5
POST: MAKE c:\jenkins\workspace\dev_pipeline\generate_console_examples/unite/distribution\macroResult.exp Y
... the command in full is MAKE_EXPERIMENTAL_DATAFI
POST: SET_EXP_FILE_FORMAT 10
POST:
POST: plot
... the command in full is PLOT_DIAGRAM

POST:
POST: set-inter
... the command in full is SET_INTERACTIVE_MODE
POST:
tcex05

SYS:About

Thermo-Calc / DICTRA is software package for calculation of phase diagrams,

simulation of phase transformation kinetics and much more.

Copyright Foundation for Computational Thermodynamics,

Stockholm, Sweden

Software running on Windows 64-bit wordlength

Compiler: unknown compiler
License library version: 9.7.0.0036
Linked: Tue Oct 15 12:24:46 2024

SYS:SYS:MACRO
SYS: set-echo
SYS:
SYS: @@ Calculating a vertical section in the Al-Cu-Si system
SYS:
SYS: @@ This example calculates a vertical section in the Al-Cu-Si
SYS: @@ system and of a vertical section from Al to 10% Cu2Si.
SYS:
SYS: set-log ex05,,
SYS: go da
... the command in full is GOTO_MODULE
14:36:16,648 [Thread-0] INFO LicenseManager: Initializing user: [email protected]
14:36:16,676 [Thread-0] INFO LicenseController: Running License Spring in DEV environment.
14:36:17,988 [Thread-0] INFO LicenseManager: There is an activated standalone license for [email protected] for TC-
Application
THERMODYNAMIC DATABASE module
Database folder:
C:\jenkins\workspace\dev_pipeline\generate_console_examples\databases\data
Current database: Steels/Fe-Alloys v11.0

VA /- DEFINED
DICTRA_FCC_A1 REJECTED
TDB_TCFE11: sw ALDEMO
... the command in full is SWITCH_DATABASE
Current database: Aluminum Demo Database v5.0
VA /- DEFINED
TDB_ALDEMO: def-sys al Cu si
... the command in full is DEFINE_SYSTEM
AL CU SI
DEFINED
TDB_ALDEMO: get
... the command in full is GET_DATA
14:36:18,913 [Thread-0] INFO JavaWrapper: *** Invoking Gibbs Energy System v6 ***
REINITIATING GES .....
ELEMENTS .....
SPECIES ......
PHASES .......
PARAMETERS ...
FUNCTIONS ....
Use the command LIST_REFERENCES to see the list of references for assessed data
-OK-
TDB_ALDEMO: go p-3
... the command in full is GOTO_MODULE
14:36:19,526 [Thread-0] INFO StandaloneLicenseController: Checking out license for: Thermo-Calc

POLY version 3.32

POLY: s-c t=1000,p=1e5,n=1
... the command in full is SET_CONDITION
POLY: @@ We shall calculate along a line where the Cu content is twice
POLY: @@ that of the Si content. This can be used as a condition.
POLY: @@ Note that the whole equation must be given before the equal sign.
POLY: @@ It is wrong to write s-c x(cu)=2*x(si).
POLY: s-c x(cu)-2*x(si)=0
... the command in full is SET_CONDITION
POLY: l-c
... the command in full is LIST_CONDITIONS
T=1000, P=100000, N=1, X(CU)-2*X(SI)=0
DEGREES OF FREEDOM 1
POLY: s-c w(si)=0.05
... the command in full is SET_CONDITION
POLY: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Normal POLY minimization, not global
Testing POLY result by global minimization procedure
Calculated 17676 grid points in 1 s
38 ITS, CPU TIME USED 3 SECONDS
POLY: l-e
... the command in full is LIST_EQUILIBRIUM
OUTPUT TO SCREEN OR FILE /SCREEN/:
Options /VWCS/: VWCS
Output from POLY-3, equilibrium = 1, label A0 , database: ALDEMO
Conditions:
T=1000, P=100000, N=1, X(CU)-2*X(SI)=0, W(SI)=5E-2
DEGREES OF FREEDOM 0
Temperature 1000.00 K ( 726.85 C), Pressure 1.000000E+05
Number of moles of components 1.00000E+00, Mass in grams 3.10908E+01
Total Gibbs energy -5.01533E+04, Enthalpy 2.90243E+04, Volume 1.09580E-05
Component Moles W-Fraction Activity Potential Ref.stat
AL 8.3395E-01 7.2374E-01 4.7926E-03 -4.4405E+04 SER
CU 1.1070E-01 2.2626E-01 9.6970E-06 -9.5980E+04 SER
SI 5.5351E-02 5.0000E-02 4.4065E-03 -4.5103E+04 SER

LIQUID Status ENTERED Driving force 0.0000E+00

Moles 1.0000E+00, Mass 3.1091E+01, Volume fraction 1.0000E+00 Mass fractions:
AL 7.23737E-01 CU 2.26263E-01 SI 5.00000E-02
POLY:@?<Hit_return_to_continue>
POLY: ?
... the command in full is HELP
ADD_INITIAL_EQUILIBRIUM GOTO_MODULE REINITIATE_MODULE
ADVANCED_OPTIONS HELP SAVE_WORKSPACES
AMEND_STORED_EQUILIBRIA INFORMATION SELECT_EQUILIBRIUM
 BACK LIST_AXIS_VARIABLE SET_ALL_START_VALUES
CHANGE_STATUS LIST_CONDITIONS SET_AXIS_VARIABLE
COMPUTE_EQUILIBRIUM LIST_EQUILIBRIUM SET_CONDITION
COMPUTE_TRANSITION LIST_INITIAL_EQUILIBRIA SET_INPUT_AMOUNTS
CREATE_NEW_EQUILIBRIUM LIST_STATUS SET_INTERACTIVE
DEFINE_COMPONENTS LIST_SYMBOLS SET_NUMERICAL_LIMITS
DEFINE_DIAGRAM LOAD_INITIAL_EQUILIBRIUM SET_REFERENCE_STATE
DEFINE_MATERIAL MACRO_FILE_OPEN SET_START_CONSTITUTION
DELETE_INITIAL_EQUILIB MAKE_COMPONENT_ENTERED SET_START_VALUE
DELETE_SYMBOL MAKE_COMPONENT_SUSPENDED SHOW_VALUE
ENTER_SYMBOL MAP STEP_WITH_OPTIONS
EVALUATE_FUNCTIONS POST TABULATE
EXIT READ_WORKSPACES
POLY: s-a-v 1
... the command in full is SET_AXIS_VARIABLE
Condition /NONE/: w(si)
Min value /0/: 0
Max value /1/: .1
Increment /.0025/: .0025
POLY: s-a-v 2
... the command in full is SET_AXIS_VARIABLE
Condition /NONE/: t
Min value /0/: 500
Max value /1/: 1300
Increment /20/: 10
POLY: l-a-v
... the command in full is LIST_AXIS_VARIABLE
Axis No 1: W(SI) Min: 0 Max: 0.1 Inc: 2.5E-3
Axis No 2: T Min: 500 Max: 1300 Inc: 10
POLY:@?<Hit_return_to_continue>
POLY: save tcex05 y
... the command in full is SAVE_WORKSPACES
POLY: map
Version S mapping is selected
Generating start equilibrium 1
Generating start equilibrium 2
Generating start equilibrium 3
Generating start equilibrium 4
Generating start equilibrium 5
Generating start equilibrium 6
Generating start equilibrium 7
Generating start equilibrium 8
Generating start equilibrium 9
Generating start equilibrium 10
Generating start equilibrium 11
Generating start equilibrium 12
Organizing start points
Using ADDED start equilibria
Tie-lines not in the plane of calculation
Generating start point 1
Generating start point 2
Generating start point 3
Generating start point 4
Generating start point 5
Generating start point 6
Generating start point 7
Generating start point 8
Generating start point 9
Generating start point 10
Working hard
Generating start point 11
Generating start point 12
Generating start point 13
Generating start point 14
Generating start point 15
Generating start point 16
Generating start point 17
Generating start point 18
Generating start point 19
Generating start point 20
Working hard
Working hard
Phase region boundary 1 at: 2.500E-03 6.461E+02
** AL2CU_C16
DIAMOND_A4
FCC_A1
Calculated.. 16 equilibria
Terminating at axis limit.
Phase region boundary 2 at: 3.656E-04 5.000E+02
** AL2CU_C16
DIAMOND_A4
FCC_A1
Calculated. 31 equilibria
Phase region boundary 3 at: 1.067E-02 7.948E+02
** LIQUID
** AL2CU_C16
DIAMOND_A4
FCC_A1
Phase region boundary 4 at: 5.846E-02 7.948E+02
LIQUID
AL2CU_C16
** DIAMOND_A4
Calculated. 2 equilibria
Phase region boundary 5 at: 6.069E-02 8.026E+02
LIQUID
** AL2CU_C16
** DIAMOND_A4
Phase region boundary 6 at: 6.069E-02 8.026E+02
LIQUID
** DIAMOND_A4
Calculated.. 18 equilibria
Terminating at axis limit.
Phase region boundary 7 at: 6.069E-02 8.026E+02
LIQUID
** AL2CU_C16
Calculated. 3 equilibria
Phase region boundary 8 at: 5.704E-02 7.964E+02
LIQUID
** AL2CU_C16
** FCC_A1
Phase region boundary 9 at: 5.704E-02 7.964E+02
LIQUID
** AL2CU_C16
FCC_A1
Calculated. 17 equilibria
Terminating at known equilibrium
Phase region boundary 10 at: 5.704E-02 7.964E+02
LIQUID
** FCC_A1
Calculated 41 equilibria
Phase region boundary 11 at: 5.704E-02 7.964E+02
LIQUID
AL2CU_C16
** FCC_A1
Calculated. 2 equilibria
Terminating at known equilibrium
Phase region boundary 12 at: 6.069E-02 8.026E+02
LIQUID
** AL2CU_C16
DIAMOND_A4
Calculated. 22 equilibria
Phase region boundary 13 at: 9.890E-02 8.509E+02
LIQUID
** AL2CU_C16
** ALCU_ETA
DIAMOND_A4
Phase region boundary 14 at: 1.058E-01 8.509E+02
** LIQUID
AL2CU_C16
DIAMOND_A4
Phase region boundary 15 at: 9.890E-02 8.509E+02
LIQUID
** ALCU_ETA
DIAMOND_A4
Calculated.. 2 equilibria
Terminating at axis limit.
Phase region boundary 16 at: 1.350E-01 8.509E+02
** LIQUID
ALCU_ETA
DIAMOND_A4
Phase region boundary 17 at: 1.058E-01 8.509E+02
AL2CU_C16
** ALCU_ETA
DIAMOND_A4
Phase region boundary 18 at: 1.350E-01 8.509E+02
** AL2CU_C16
ALCU_ETA
DIAMOND_A4
Phase region boundary 19 at: 1.036E-01 7.948E+02
** LIQUID
AL2CU_C16
DIAMOND_A4
Phase region boundary 20 at: 1.669E-02 7.948E+02
LIQUID
** DIAMOND_A4
FCC_A1
Calculated. 4 equilibria
Phase region boundary 21 at: 1.013E-02 7.966E+02
** LIQUID
** DIAMOND_A4
FCC_A1
Phase region boundary 22 at: 1.013E-02 7.966E+02
** DIAMOND_A4
FCC_A1
Calculated.. 31 equilibria
Terminating at axis limit.
Phase region boundary 23 at: 1.013E-02 7.966E+02
** LIQUID
FCC_A1
Calculated 26 equilibria
Phase region boundary 24 at: 1.013E-02 7.966E+02
** LIQUID
DIAMOND_A4
FCC_A1
Calculated. 2 equilibria
Terminating at known equilibrium
Phase region boundary 25 at: 1.036E-01 7.948E+02
AL2CU_C16
DIAMOND_A4
** FCC_A1
Phase region boundary 26 at: 2.500E-03 6.461E+02
** AL2CU_C16
DIAMOND_A4
FCC_A1
Calculated. 16 equilibria
Terminating at known equilibrium
Phase region boundary 27 at: 3.417E-02 7.948E+02
** LIQUID
AL2CU_C16
DIAMOND_A4
FCC_A1
Calculated. 11 equilibria
Terminating at known equilibrium
Phase region boundary 28 at: 3.417E-02 7.948E+02
** LIQUID
AL2CU_C16
DIAMOND_A4
FCC_A1
Calculated.. 28 equilibria
Terminating at known equilibrium
Terminating at axis limit.
Phase region boundary 29 at: 6.583E-02 7.948E+02
** LIQUID
AL2CU_C16
DIAMOND_A4
FCC_A1
Calculated. 24 equilibria
Terminating at known equilibrium
Phase region boundary 30 at: 6.583E-02 7.948E+02
** LIQUID
AL2CU_C16
DIAMOND_A4
FCC_A1
Calculated.. 15 equilibria
Terminating at known equilibrium
Terminating at axis limit.
Phase region boundary 31 at: 9.750E-02 7.948E+02
** LIQUID
AL2CU_C16
DIAMOND_A4
FCC_A1
Calculated. 36 equilibria
Terminating at known equilibrium
Phase region boundary 32 at: 9.750E-02 7.948E+02
** LIQUID
AL2CU_C16
DIAMOND_A4
FCC_A1
Calculated.. 3 equilibria
Terminating at known equilibrium
Terminating at axis limit.
Phase region boundary 33 at: 7.899E-03 7.700E+02
** DIAMOND_A4
FCC_A1
Calculated.. 29 equilibria
Terminating at known equilibrium
Terminating at axis limit.
Phase region boundary 34 at: 7.899E-03 7.700E+02
** DIAMOND_A4
FCC_A1
Calculated. 4 equilibria
Terminating at known equilibrium
Phase region boundary 35 at: 8.449E-03 7.700E+02
** AL2CU_C16
DIAMOND_A4
FCC_A1
Calculated.. 29 equilibria
Terminating at known equilibrium
Terminating at axis limit.
Phase region boundary 36 at: 8.449E-03 7.700E+02
** AL2CU_C16
DIAMOND_A4
FCC_A1
Calculated. 4 equilibria
Terminating at known equilibrium
Phase region boundary 37 at: 2.500E-03 9.291E+02
LIQUID
** FCC_A1
Calculated 18 equilibria
Phase region boundary 38 at: 2.500E-03 9.291E+02
LIQUID
** FCC_A1
Calculated. 23 equilibria
Terminating at known equilibrium

Phase region boundary 39 at: 3.417E-02 8.648E+02

LIQUID
** FCC_A1
Calculated 26 equilibria
Phase region boundary 40 at: 3.417E-02 8.648E+02
LIQUID
** FCC_A1
Calculated. 11 equilibria
Terminating at known equilibrium
Phase region boundary 41 at: 6.583E-02 8.227E+02
LIQUID
** DIAMOND_A4
Calculated. 4 equilibria
Terminating at known equilibrium
Phase region boundary 42 at: 6.583E-02 8.227E+02
LIQUID
** DIAMOND_A4
Calculated.. 20 equilibria
Terminating at known equilibrium
Terminating at axis limit.
Phase region boundary 43 at: 9.750E-02 9.579E+02
LIQUID
** DIAMOND_A4
Calculated. 20 equilibria
Terminating at known equilibrium
Phase region boundary 44 at: 9.750E-02 9.579E+02
 LIQUID
** DIAMOND_A4
Calculated.. 4 equilibria
Terminating at known equilibrium
Terminating at axis limit.
*** BUFFER SAVED ON FILE: c:\jenkins\workspace\dev_pipeline\generate_console_examples\examples\tcex05\tcex05.POLY3
CPU time for mapping 16 seconds
POLY:
POLY: post
POLY-3 POSTPROCESSOR VERSION 3.2
Setting automatic diagram axes
POST: s-lab
... the command in full is SET_LABEL_CURVE_OPTION
CURVE LABEL OPTION (A, B, C, D, E, F OR N) /N/: b
POST:
POST:
POST: set-title example 5a
POST:
POST: SET_EXP_FILE_FORMAT 5
POST: MAKE c:\jenkins\workspace\dev_pipeline\generate_console_examples/unite/distribution\macroResult.exp Y
... the command in full is MAKE_EXPERIMENTAL_DATAFI
POST: SET_EXP_FILE_FORMAT 10
POST:
POST: plot
... the command in full is PLOT_DIAGRAM

POST:
POST:@?<Hit_return_to_continue>
POST: s-s y n 700 1100
... the command in full is SET_SCALING_STATUS
POST: @@ Note that the three-phase region LIQ-Si-Al2Cu is an area and not
POST: @@ a single line as in a binary system. This is called a pseudo-binary section
POST: add .05 1000
... the command in full is ADD_LABEL_TEXT
Automatic phase labels? /Y/:
Automatic labelling not always possible
Stable phases are: LIQUID
Text size: /.36/:
POST: add .02 840
... the command in full is ADD_LABEL_TEXT
Automatic phase labels? /Y/:
Automatic labelling not always possible
Testing POLY result by global minimization procedure
Calculated 17676 grid points in 0 s
Stable phases are: LIQUID+FCC_A1
Text size: /.36/:
POST: add .04 750
... the command in full is ADD_LABEL_TEXT
Automatic phase labels? /Y/:
Automatic labelling not always possible
Testing POLY result by global minimization procedure
Calculated 17676 grid points in 0 s
Stable phases are: AL2CU_C16+DIAMOND_A4+FCC_A1
Text size: /.36/:
POST: add .07 800
... the command in full is ADD_LABEL_TEXT
Automatic phase labels? /Y/:
Automatic labelling not always possible
Testing POLY result by global minimization procedure
Calculated 17676 grid points in 0 s
Stable phases are: LIQUID+AL2CU_C16+DIAMOND_A4
Text size: /.36/:
POST:
POST: set-title example 5b
POST:
POST: SET_EXP_FILE_FORMAT 5
POST: MAKE c:\jenkins\workspace\dev_pipeline\generate_console_examples/unite/distribution\macroResult.exp Y
... the command in full is MAKE_EXPERIMENTAL_DATAFI
POST: SET_EXP_FILE_FORMAT 10
POST:
POST: plot
... the command in full is PLOT_DIAGRAM
POST:
POST: set-inter
... the command in full is SET_INTERACTIVE_MODE
POST:
tcex06

SYS:About

Thermo-Calc / DICTRA is software package for calculation of phase diagrams,

simulation of phase transformation kinetics and much more.

Copyright Foundation for Computational Thermodynamics,

Stockholm, Sweden

Software running on Windows 64-bit wordlength

Compiler: unknown compiler
License library version: 9.7.0.0036
Linked: Tue Oct 15 12:24:46 2024

SYS:SYS:MACRO
SYS: set-echo
SYS:
SYS: @@ Calculation of an isopleth in low alloyed
SYS: @@ Fe-Mn-Si-Cr-Ni-C steel.
SYS:
SYS: @@ This example calculates a multicomponent phase diagram using
SYS: @@ the Define_Material command in POLY and the TCFE steel
SYS: @@ database. Note that TCFE database license is required to run the
SYS: @@ example.
SYS:Hit RETURN to continue
SYS: set-log ex06,,
SYS: go p-3
... the command in full is GOTO_MODULE
14:37:31,750 [Thread-0] INFO LicenseManager: Initializing user: [email protected]
14:37:31,762 [Thread-0] INFO LicenseController: Running License Spring in DEV environment.
14:37:33,085 [Thread-0] INFO LicenseManager: There is an activated standalone license for [email protected] for TC-
Application
14:37:33,085 [Thread-0] INFO StandaloneLicenseController: Checking out license for: Thermo-Calc

POLY version 3.32

POLY:
POLY: @@ The material contains 1.5 %Cr + 0.4 %Mn + 3.5 %Ni + 0.3 %Si and 1 %C
POLY: @@ (by weight). These conditions are set by the command and in
POLY: @@ addition the temperature. Hidden commands set the pressure to 1 bar
POLY: @@ and that iron is "the rest".
POLY: @@ After calculating the first equilibrium we calculate a phase diagram
POLY: @@ with one axis variable as temperature and the other as the
POLY: @@ carbon content
POLY:
POLY: def-mat
... the command in full is DEFINE_MATERIAL
THERMODYNAMIC DATABASE module
Database folder:
C:\jenkins\workspace\dev_pipeline\generate_console_examples\databases\data
Current database: Steels/Fe-Alloys v11.0

VA /- DEFINED
DICTRA_FCC_A1 REJECTED
Database /TCFE11/: tcfe11
Major element or alloy: ?
FILE SYSTEM ERROR IN FILHLP
ERROR 1717 READING HELP FILE
Major element or alloy: fe
Composition input in mass (weight) percent? /Y/: y
1st alloying element: c
Mass (weight) percent /1/: 1
2nd alloying element: si .3
Next alloying element: mn .4
Next alloying element: ni 3.5
Next alloying element: cr 1.5
Next alloying element:
Temperature (C) /1000/: 1000
VA /- DEFINED
DICTRA_FCC_A1 REJECTED
REINITIATING GES .....
... the command in full is DEFINE_ELEMENTS
FE DEFINED
... the command in full is DEFINE_ELEMENTS
C DEFINED
... the command in full is DEFINE_ELEMENTS
SI DEFINED
... the command in full is DEFINE_ELEMENTS
MN DEFINED
... the command in full is DEFINE_ELEMENTS
NI DEFINED
... the command in full is DEFINE_ELEMENTS
CR DEFINED

This database has following phases for the defined system

GAS:G LIQUID:L BCC_A2

A2_BCC BCC_B2 FCC_A1
A1_FCC FCC_L12 HCP_A3
CBCC_A12 CUB_A13 DIAMOND_A4
GRAPHITE_A9 CEMENTITE_D011 M23C6_D84
M7C3_D101 M5C2 M3C2_D510
KSI_CARBIDE FE4N_LP1 SIGMA_D8B
HIGH_SIGMA CHI_A12 C14_LAVES
C15_LAVES M3SI MN9SI2
MN11SI19 MN6SI G_PHASE
CR3SI_A15 FESI2_H FESI2_L
MSI_B20 M5SI3_D88 NBNI3_D0A
NI3TI_D024 NB5SI3_D8L MSI2_C40
M11SI8 M6SI5 AL4C3_D71
FE8SI2C SIC_B3 MN5SIC
CRZN17 CUZN_EPSILON NIZN_B2
NIZN_L10 NI2ZN11_D82 AL5FE4
MNP_B31 M2P_C22 M4SI1_G3
NI31SI12 CO2SI_C37 M2SI_TETA
NISI_B31 NI3SI2 CR5SI3_D8M
Reject phase(s) /NONE/: NONE
Restore phase(s): /NONE/: NONE

........................................................
 The following phases are retained in this system:
GAS:G LIQUID:L BCC_A2
A2_BCC BCC_B2 FCC_A1
A1_FCC FCC_L12 HCP_A3
CBCC_A12 CUB_A13 DIAMOND_A4
GRAPHITE_A9 CEMENTITE_D011 M23C6_D84
M7C3_D101 M5C2 M3C2_D510
KSI_CARBIDE FE4N_LP1 SIGMA_D8B
HIGH_SIGMA CHI_A12 C14_LAVES
C15_LAVES M3SI MN9SI2
MN11SI19 MN6SI G_PHASE
CR3SI_A15 FESI2_H FESI2_L
MSI_B20 M5SI3_D88 NBNI3_D0A
NI3TI_D024 NB5SI3_D8L MSI2_C40
M11SI8 M6SI5 AL4C3_D71
FE8SI2C SIC_B3 MN5SIC
CRZN17 CUZN_EPSILON NIZN_B2
NIZN_L10 NI2ZN11_D82 AL5FE4
MNP_B31 M2P_C22 M4SI1_G3
NI31SI12 CO2SI_C37 M2SI_TETA
NISI_B31 NI3SI2 CR5SI3_D8M
........................................................
OK? /Y/: Y
14:37:35,480 [Thread-0] INFO JavaWrapper: *** Invoking Gibbs Energy System v6 ***
ELEMENTS .....
SPECIES ......
PHASES .......
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
Creating a new composition set FCC_A1#2
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
Creating a new composition set HCP_A3#2
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
PARAMETERS ...
FUNCTIONS ....
Use the command LIST_REFERENCES to see the list of references for assessed data
-OK-
Should any phase have a miscibility gap check? /N/: N
Using global minimization procedure
Calculated 45065 grid points in 8 s
Found the set of lowest grid points in 0 s
Calculated POLY solution 3 s, total time 11 s
POLY:
POLY: l-e
... the command in full is LIST_EQUILIBRIUM
OUTPUT TO SCREEN OR FILE /SCREEN/:
Options /VWCS/: VWCS
Output from POLY-3, equilibrium = 1, label A0 , database: TCFE11
Conditions:
T=1273.15, W(C)=1E-2, W(SI)=3E-3, W(MN)=4E-3, W(NI)=3.5E-2, W(CR)=1.5E-2,
P=100000, N=1
DEGREES OF FREEDOM 0
Temperature 1273.15 K ( 1000.00 C), Pressure 1.000000E+05
Number of moles of components 1.00000E+00, Mass in grams 5.37536E+01
Total Gibbs energy -6.46661E+04, Enthalpy 3.76396E+04, Volume 7.13974E-06
Component Moles W-Fraction Activity Potential Ref.stat
C 4.4754E-02 1.0000E-02 8.5166E-02 -2.6074E+04 SER
CR 1.5507E-02 1.5000E-02 1.3307E-04 -9.4473E+04 SER
FE 8.9803E-01 9.3300E-01 2.4799E-03 -6.3509E+04 SER
MN 3.9138E-03 4.0000E-03 3.3252E-06 -1.3353E+05 SER
NI 3.2056E-02 3.5000E-02 5.8057E-05 -1.0325E+05 SER
SI 5.7419E-03 3.0000E-03 4.4487E-09 -2.0357E+05 SER
FCC_A1#1 Status ENTERED Driving force 0.0000E+00
Moles 1.0000E+00, Mass 5.3754E+01, Volume fraction 1.0000E+00 Mass fractions:
FE 9.33000E-01 CR 1.50000E-02 MN 4.00000E-03
NI 3.50000E-02 C 1.00000E-02 SI 3.00000E-03
POLY:Hit RETURN to continue
POLY: @@ Note that values now must be set in fractions and Kelvin.
POLY: s-a-v 1 w(c)
... the command in full is SET_AXIS_VARIABLE
Min value /0/: 0
Max value /1/: .01
Increment /2.5E-04/: 1E-4
POLY: s-a-v 2 t
... the command in full is SET_AXIS_VARIABLE
Min value /0/: 700
Max value /1/: 1300
Increment /15/:
POLY: save tcex06 y
... the command in full is SAVE_WORKSPACES
POLY: map
Version S mapping is selected
Generating start equilibrium 1
Generating start equilibrium 2
Generating start equilibrium 3
Generating start equilibrium 4
Generating start equilibrium 5
Generating start equilibrium 6
Generating start equilibrium 7
Generating start equilibrium 8
Generating start equilibrium 9
Generating start equilibrium 10
Generating start equilibrium 11
Generating start equilibrium 12
Organizing start points
Using ADDED start equilibria
Tie-lines not in the plane of calculation
Generating start point 1
Generating start point 2
Generating start point 3
Generating start point 4
Generating start point 5
Generating start point 6
Generating start point 7
Generating start point 8
Generating start point 9
Generating start point 10
Working hard
Generating start point 11
Generating start point 12
Generating start point 13
Generating start point 14
Generating start point 15
Generating start point 16
Generating start point 17
Generating start point 18
Generating start point 19
Generating start point 20
Working hard
Generating start point 21
Generating start point 22
Generating start point 23
Generating start point 24
Generating start point 25
Generating start point 26
Generating start point 27
Generating start point 28
Phase region boundary 1 at: 1.348E-03 7.100E+02
BCC_A2
FCC_A1#1
** M3C2_D510
M7C3_D101
Calculated.. 2 equilibria
Terminating at axis limit.
Phase region boundary 2 at: 1.356E-03 7.000E+02
BCC_A2
FCC_A1#1
** M3C2_D510
M7C3_D101
Calculated. 22 equilibria
Phase region boundary 3 at: 2.413E-03 7.877E+02
BCC_A2
FCC_A1#1
** GRAPHITE_A9
** M3C2_D510
M7C3_D101
Phase region boundary 4 at: 2.413E-03 7.877E+02
BCC_A2
FCC_A1#1
GRAPHITE_A9
** M3C2_D510
M7C3_D101
Calculated.. 78 equilibria
Terminating at axis limit.
Phase region boundary 5 at: 2.413E-03 7.877E+02
BCC_A2
FCC_A1#1
** GRAPHITE_A9
M7C3_D101
Calculated. 7 equilibria
Phase region boundary 6 at: 2.693E-03 8.693E+02
BCC_A2
** CEMENTITE_D011
FCC_A1#1
** GRAPHITE_A9
M7C3_D101
Phase region boundary 7 at: 2.693E-03 8.693E+02
BCC_A2
CEMENTITE_D011
FCC_A1#1
** GRAPHITE_A9
M7C3_D101
Calculated. 22 equilibria
Phase region boundary 8 at: 4.767E-03 8.798E+02
BCC_A2
CEMENTITE_D011
FCC_A1#1
** GRAPHITE_A9
** M7C3_D101
Phase region boundary 9 at: 4.767E-03 8.798E+02
BCC_A2
CEMENTITE_D011
FCC_A1#1
** GRAPHITE_A9
Calculated.. 55 equilibria
Terminating at axis limit.
Phase region boundary 10 at: 4.767E-03 8.798E+02
BCC_A2
CEMENTITE_D011
FCC_A1#1
** M7C3_D101
Calculated. 27 equilibria
Phase region boundary 11 at: 5.567E-03 9.868E+02
** BCC_A2
CEMENTITE_D011
FCC_A1#1
** M7C3_D101
Phase region boundary 12 at: 5.567E-03 9.868E+02
 CEMENTITE_D011
FCC_A1#1
** M7C3_D101
Calculated. 7 equilibria
Phase region boundary 13 at: 5.692E-03 1.066E+03
** CEMENTITE_D011
FCC_A1#1
** M7C3_D101
Phase region boundary 14 at: 5.692E-03 1.066E+03
FCC_A1#1
** M7C3_D101
Calculated. 27 equilibria
Phase region boundary 15 at: 3.176E-03 9.980E+02
** BCC_A2
FCC_A1#1
** M7C3_D101
Phase region boundary 16 at: 3.176E-03 9.980E+02
BCC_A2
FCC_A1#1
** M7C3_D101
Calculated.. 51 equilibria
Terminating at axis limit.
Phase region boundary 17 at: 3.176E-03 9.980E+02
** BCC_A2
FCC_A1#1
Calculated 38 equilibria
Phase region boundary 18 at: 3.176E-03 9.980E+02
** BCC_A2
FCC_A1#1
M7C3_D101
Calculated. 19 equilibria
Phase region boundary 19 at: 4.977E-03 9.872E+02
** BCC_A2
** CEMENTITE_D011
FCC_A1#1
M7C3_D101
Phase region boundary 20 at: 4.977E-03 9.872E+02
** BCC_A2
CEMENTITE_D011
FCC_A1#1
M7C3_D101
Calculated. 7 equilibria
Terminating at known equilibrium
Phase region boundary 21 at: 4.977E-03 9.872E+02
** CEMENTITE_D011
FCC_A1#1
M7C3_D101
Calculated. 12 equilibria
Terminating at known equilibrium
Phase region boundary 22 at: 4.977E-03 9.872E+02
BCC_A2
** CEMENTITE_D011
FCC_A1#1
M7C3_D101
Calculated. 38 equilibria
Terminating at known equilibrium
Phase region boundary 23 at: 5.692E-03 1.066E+03
** CEMENTITE_D011
FCC_A1#1
Calculated.. 46 equilibria
Terminating at axis limit.
Phase region boundary 24 at: 5.567E-03 9.868E+02
** BCC_A2
CEMENTITE_D011
FCC_A1#1
Calculated.. 47 equilibria
Terminating at axis limit.
Phase region boundary 25 at: 4.767E-03 8.798E+02
BCC_A2
CEMENTITE_D011
FCC_A1#1
GRAPHITE_A9
** M7C3_D101
Calculated.. 55 equilibria
Terminating at axis limit.
Phase region boundary 26 at: 2.693E-03 8.693E+02
BCC_A2
** CEMENTITE_D011
FCC_A1#1
GRAPHITE_A9
M7C3_D101
Calculated.. 76 equilibria
Terminating at axis limit.
Phase region boundary 27 at: 2.413E-03 7.877E+02
BCC_A2
FCC_A1#1
** GRAPHITE_A9
M3C2_D510
M7C3_D101
Calculated. 5 equilibria
Phase region boundary 28 at: 2.078E-03 7.585E+02
BCC_A2
FCC_A1#1
** GRAPHITE_A9
M3C2_D510
** M7C3_D101
Phase region boundary 29 at: 2.078E-03 7.585E+02
BCC_A2
FCC_A1#1
 ** GRAPHITE_A9
M3C2_D510
Calculated.. 5 equilibria
Terminating at axis limit.
Phase region boundary 30 at: 2.078E-03 7.585E+02
BCC_A2
FCC_A1#1
M3C2_D510
** M7C3_D101
Calculated.. 29 equilibria
Terminating at axis limit.
Phase region boundary 31 at: 2.078E-03 7.585E+02
BCC_A2
FCC_A1#1
GRAPHITE_A9
M3C2_D510
** M7C3_D101
Calculated.. 82 equilibria
Terminating at axis limit.
Phase region boundary 32 at: 1.348E-03 7.100E+02
BCC_A2
FCC_A1#1
** M3C2_D510
M7C3_D101
Calculated. 23 equilibria
Terminating at known equilibrium
Phase region boundary 33 at: 1.000E-04 9.392E+02
BCC_A2
FCC_A1#1
** M7C3_D101
Calculated.. 18 equilibria
Terminating at known equilibrium
Terminating at axis limit.
Phase region boundary 34 at: 1.000E-04 9.392E+02
BCC_A2
FCC_A1#1
** M7C3_D101
Calculated. 32 equilibria
Terminating at known equilibrium
Phase region boundary 35 at: 3.367E-03 7.586E+02
BCC_A2
FCC_A1#1
GRAPHITE_A9
M3C2_D510
** M7C3_D101
Calculated. 14 equilibria
Terminating at known equilibrium
Phase region boundary 36 at: 3.367E-03 7.586E+02
BCC_A2
FCC_A1#1
GRAPHITE_A9
M3C2_D510
** M7C3_D101
Calculated.. 69 equilibria
Terminating at known equilibrium
Terminating at axis limit.
Phase region boundary 37 at: 6.633E-03 7.586E+02
BCC_A2
FCC_A1#1
GRAPHITE_A9
M3C2_D510
** M7C3_D101
Calculated. 47 equilibria
Terminating at known equilibrium
Phase region boundary 38 at: 6.633E-03 7.586E+02
BCC_A2
FCC_A1#1
GRAPHITE_A9
M3C2_D510
** M7C3_D101
Calculated.. 36 equilibria
Terminating at known equilibrium
Terminating at axis limit.
Phase region boundary 39 at: 2.166E-03 7.100E+02
BCC_A2
FCC_A1#1
** GRAPHITE_A9
M3C2_D510
Calculated.. 2 equilibria
Terminating at known equilibrium
Terminating at axis limit.
Phase region boundary 40 at: 2.166E-03 7.100E+02
BCC_A2
FCC_A1#1
** GRAPHITE_A9
M3C2_D510
Calculated. 5 equilibria
Terminating at known equilibrium
Phase region boundary 41 at: 9.900E-03 7.586E+02
BCC_A2
FCC_A1#1
GRAPHITE_A9
M3C2_D510
** M7C3_D101
Calculated. 80 equilibria
Terminating at known equilibrium
Phase region boundary 42 at: 9.900E-03 7.586E+02
BCC_A2
FCC_A1#1
GRAPHITE_A9
M3C2_D510
** M7C3_D101
Calculated.. 4 equilibria
 Terminating at known equilibrium
Terminating at axis limit.
Phase region boundary 43 at: 2.556E-03 9.033E+02
BCC_A2
** CEMENTITE_D011
FCC_A1#1
M7C3_D101
Calculated. 6 equilibria
Terminating at known equilibrium
Phase region boundary 44 at: 2.556E-03 9.033E+02
BCC_A2
** CEMENTITE_D011
FCC_A1#1
M7C3_D101
Calculated. 31 equilibria
Terminating at known equilibrium
Phase region boundary 45 at: 5.545E-03 9.033E+02
BCC_A2
CEMENTITE_D011
FCC_A1#1
** GRAPHITE_A9
Calculated. 9 equilibria
Terminating at known equilibrium
Phase region boundary 46 at: 5.545E-03 9.033E+02
BCC_A2
CEMENTITE_D011
FCC_A1#1
** GRAPHITE_A9
Calculated.. 47 equilibria
Terminating at known equilibrium
Terminating at axis limit.
Phase region boundary 47 at: 6.691E-03 1.097E+03
** CEMENTITE_D011
FCC_A1#1
Calculated. 11 equilibria
Terminating at known equilibrium
Phase region boundary 48 at: 6.691E-03 1.097E+03
** CEMENTITE_D011
FCC_A1#1
Calculated.. 36 equilibria
Terminating at known equilibrium
Terminating at axis limit.
Phase region boundary 49 at: 6.691E-03 1.097E+03
** CEMENTITE_D011
FCC_A1#1
Calculated. 11 equilibria
Terminating at known equilibrium
Phase region boundary 50 at: 6.691E-03 1.097E+03
** CEMENTITE_D011
FCC_A1#1
Calculated.. 36 equilibria
Terminating at known equilibrium
Terminating at axis limit.
Phase region boundary 51 at: 1.000E-04 1.050E+03
** BCC_A2
FCC_A1#1
Calculated 22 equilibria
Phase region boundary 52 at: 1.000E-04 1.050E+03
** BCC_A2
FCC_A1#1
Calculated. 32 equilibria
Terminating at known equilibrium
Phase region boundary 53 at: 3.367E-03 1.004E+03
FCC_A1#1
** M7C3_D101
Calculated. 3 equilibria
Terminating at known equilibrium
Phase region boundary 54 at: 3.367E-03 1.004E+03
FCC_A1#1
** M7C3_D101
Calculated. 25 equilibria
Terminating at known equilibrium
Phase region boundary 55 at: 6.633E-03 1.095E+03
** CEMENTITE_D011
FCC_A1#1
Calculated. 11 equilibria
Terminating at known equilibrium
Phase region boundary 56 at: 6.633E-03 1.095E+03
** CEMENTITE_D011
FCC_A1#1
Calculated.. 36 equilibria
Terminating at known equilibrium
Terminating at axis limit.
Phase region boundary 57 at: 9.900E-03 1.189E+03
** CEMENTITE_D011
FCC_A1#1
Calculated. 44 equilibria
Terminating at known equilibrium
Phase region boundary 58 at: 9.900E-03 1.189E+03
** CEMENTITE_D011
FCC_A1#1
Calculated.. 4 equilibria
Terminating at known equilibrium
Terminating at axis limit.
*** BUFFER SAVED ON FILE: c:\jenkins\workspace\dev_pipeline\generate_console_examples\examples\tcex06\tcex06.POLY3
CPU time for mapping 61 seconds
POLY: post
POLY-3 POSTPROCESSOR VERSION 3.2
Setting automatic diagram axes
POST:
POST:
POST: set-title example 6a
POST:
POST: SET_EXP_FILE_FORMAT 5
POST: MAKE c:\jenkins\workspace\dev_pipeline\generate_console_examples/unite/distribution\macroResult.exp Y
... the command in full is MAKE_EXPERIMENTAL_DATAFI
POST: SET_EXP_FILE_FORMAT 10
POST:
POST: plot
... the command in full is PLOT_DIAGRAM

POST:
POST:Hit RETURN to continue
POST: @@ Use more practical quantities in the plot and
POST: @@ label the curves
POST: s-d-a x w-p c
... the command in full is SET_DIAGRAM_AXIS
POST: s-d-a y t-c
... the command in full is SET_DIAGRAM_AXIS
POST: s-s x n 0 1
... the command in full is SET_SCALING_STATUS
POST:
POST: s-s y n 600 900
... the command in full is SET_SCALING_STATUS
POST:
POST: s-lab b
... the command in full is SET_LABEL_CURVE_OPTION
POST: set-title example 6b
POST:
POST:
POST: SET_EXP_FILE_FORMAT 5
POST: MAKE c:\jenkins\workspace\dev_pipeline\generate_console_examples/unite/distribution\macroResult.exp Y
... the command in full is MAKE_EXPERIMENTAL_DATAFI
POST: SET_EXP_FILE_FORMAT 10
POST:
POST: plot
... the command in full is PLOT_DIAGRAM

POST:
POST:Hit RETURN to continue
POST: @@ Determine the phase region at the iron rich side
POST: add .2 850
... the command in full is ADD_LABEL_TEXT
Automatic phase labels? /Y/:
Automatic labelling not always possible
Using global minimization procedure
Calculated 45065 grid points in 0 s
Found the set of lowest grid points in 0 s
Calculated POLY solution 1 s, total time 1 s
Stable phases are: FCC_A1
Text size: /.36/:
POST: @@ Knowing that only FCC (or austenite) is stable in that region and
POST: @@ which phase is stable along each line, one can determine the phases
POST: @@ in each region. For example at 0.3 % C and 630 degree C one should
POST: @@ have FCC+BCC+M7C3+CEMENTITE.
POST: @@ Check by adding a label
POST:
POST: add .3 630
... the command in full is ADD_LABEL_TEXT
Automatic phase labels? /Y/:
Automatic labelling not always possible
Using global minimization procedure
Calculated 45065 grid points in 0 s
Found the set of lowest grid points in 0 s
Calculated POLY solution 0 s, total time 0 s
Stable phases are: BCC_A2+CEMENTITE_D011+FCC_A1+M7C3_D101
Text size: /.36/: @@ We remove the labels again.
*** ERROR 1034 IN GETREL: NO DIGIT
POST:
POST: s-lab n
... the command in full is SET_LABEL_CURVE_OPTION
POST: set-title example 6c
POST:
POST:
POST: SET_EXP_FILE_FORMAT 5
POST: MAKE c:\jenkins\workspace\dev_pipeline\generate_console_examples/unite/distribution\macroResult.exp Y
... the command in full is MAKE_EXPERIMENTAL_DATAFI
POST: SET_EXP_FILE_FORMAT 10
POST:
POST: plot
... the command in full is PLOT_DIAGRAM

POST:
POST: set-inter
... the command in full is SET_INTERACTIVE_MODE
POST:
tcex07

SYS:About

Thermo-Calc / DICTRA is software package for calculation of phase diagrams,

simulation of phase transformation kinetics and much more.

Copyright Foundation for Computational Thermodynamics,

Stockholm, Sweden

Software running on Windows 64-bit wordlength

Compiler: unknown compiler
License library version: 9.7.0.0036
Linked: Tue Oct 15 12:24:46 2024

SYS:SYS:MACRO
SYS: set-echo
SYS:
SYS: @@ Calculating single equilibria in low alloyed
SYS: @@ Fe-Mn-Si-Cr-Ni-C steel
SYS:
SYS: @@ There are 2 common ways to perform a single equilibrium
SYS: @@ calculation.
SYS:
SYS: @@ 1) Get data from database, then in POLY use SET_CONDITION
SYS: @@ and COMPUTE_EQUILIBRIUM.
SYS: @@ 2) Go directly to POLY and use DEFINE_MATERIAL.
SYS:
SYS: @@ The COMPUTE_TRANSITION command is also used to determine the
SYS: @@ temperature or composition where one phase forms or
SYS: @@ disappears. It is the same as the CHANGE_STATUS -->
SYS: @@ SET_CONDITION --> COMPUTE_EQUILIBRIUM sequence of commands.
SYS: @@ Note that a TCFE database license is required to run the
SYS: @@ example.
SYS:Hit RETURN to continue
SYS:
SYS: set-log ex07,,
SYS: @@ The alloy composition is 1 wt% Cr, 0.3 wt% Si, 0.3wt% Mn,
SYS: @@ 2.8 wt% Ni and 0.55 wt% C
SYS: go p-3
... the command in full is GOTO_MODULE
14:39:45,810 [Thread-0] INFO LicenseManager: Initializing user: [email protected]
14:39:45,822 [Thread-0] INFO LicenseController: Running License Spring in DEV environment.
14:39:47,001 [Thread-0] INFO LicenseManager: There is an activated standalone license for [email protected] for TC-
Application
14:39:47,002 [Thread-0] INFO StandaloneLicenseController: Checking out license for: Thermo-Calc

POLY version 3.32

POLY: def-mat
... the command in full is DEFINE_MATERIAL
THERMODYNAMIC DATABASE module
Database folder:
C:\jenkins\workspace\dev_pipeline\generate_console_examples\databases\data
Current database: Steels/Fe-Alloys v11.0

VA /- DEFINED
DICTRA_FCC_A1 REJECTED
Database /TCFE11/: tcfe11
Major element or alloy: fe
Composition input in mass (weight percent? /Y/:
1st alloying element: c .55
2nd alloying element: cr 1
Next alloying element: mn .3 ni 2.8 si .3
Next alloying element:
Temperature (C /1000/: 600
VA /- DEFINED
DICTRA_FCC_A1 REJECTED
REINITIATING GES .....
... the command in full is DEFINE_ELEMENTS
FE DEFINED
... the command in full is DEFINE_ELEMENTS
C DEFINED
... the command in full is DEFINE_ELEMENTS
CR DEFINED
... the command in full is DEFINE_ELEMENTS
MN DEFINED
... the command in full is DEFINE_ELEMENTS
NI DEFINED
... the command in full is DEFINE_ELEMENTS
SI DEFINED

This database has following phases for the defined system

GAS:G LIQUID:L BCC_A2
A2_BCC BCC_B2 FCC_A1
A1_FCC FCC_L12 HCP_A3
CBCC_A12 CUB_A13 DIAMOND_A4
GRAPHITE_A9 CEMENTITE_D011 M23C6_D84
M7C3_D101 M5C2 M3C2_D510
KSI_CARBIDE FE4N_LP1 SIGMA_D8B
HIGH_SIGMA CHI_A12 C14_LAVES
C15_LAVES M3SI MN9SI2
MN11SI19 MN6SI G_PHASE
CR3SI_A15 FESI2_H FESI2_L
MSI_B20 M5SI3_D88 NBNI3_D0A
NI3TI_D024 NB5SI3_D8L MSI2_C40
M11SI8 M6SI5 AL4C3_D71
FE8SI2C SIC_B3 MN5SIC
CRZN17 CUZN_EPSILON NIZN_B2
NIZN_L10 NI2ZN11_D82 AL5FE4
MNP_B31 M2P_C22 M4SI1_G3
NI31SI12 CO2SI_C37 M2SI_TETA
NISI_B31 NI3SI2 CR5SI3_D8M
Reject phase(s) /NONE/:
Restore phase(s): /NONE/:

........................................................

The following phases are retained in this system:

GAS:G LIQUID:L BCC_A2
 A2_BCC BCC_B2 FCC_A1
A1_FCC FCC_L12 HCP_A3
CBCC_A12 CUB_A13 DIAMOND_A4
GRAPHITE_A9 CEMENTITE_D011 M23C6_D84
M7C3_D101 M5C2 M3C2_D510
KSI_CARBIDE FE4N_LP1 SIGMA_D8B
HIGH_SIGMA CHI_A12 C14_LAVES
C15_LAVES M3SI MN9SI2
MN11SI19 MN6SI G_PHASE
CR3SI_A15 FESI2_H FESI2_L
MSI_B20 M5SI3_D88 NBNI3_D0A
NI3TI_D024 NB5SI3_D8L MSI2_C40
M11SI8 M6SI5 AL4C3_D71
FE8SI2C SIC_B3 MN5SIC
CRZN17 CUZN_EPSILON NIZN_B2
NIZN_L10 NI2ZN11_D82 AL5FE4
MNP_B31 M2P_C22 M4SI1_G3
NI31SI12 CO2SI_C37 M2SI_TETA
NISI_B31 NI3SI2 CR5SI3_D8M
........................................................
OK? /Y/: Y
14:39:48,947 [Thread-0] INFO JavaWrapper: *** Invoking Gibbs Energy System v6 ***
ELEMENTS .....
SPECIES ......
PHASES .......
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
Creating a new composition set FCC_A1#2
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
Creating a new composition set HCP_A3#2
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
PARAMETERS ...
FUNCTIONS ....
Use the command LIST_REFERENCES to see the list of references for assessed data
-OK-
Should any phase have a miscibility gap check? /N/: N
Using global minimization procedure
Calculated 45065 grid points in 7 s
Found the set of lowest grid points in 0 s
Calculated POLY solution 3 s, total time 10 s
POLY:
POLY: @@ The first equilibrium is calculated automatically
POLY: l-e
... the command in full is LIST_EQUILIBRIUM
OUTPUT TO SCREEN OR FILE /SCREEN/:
Options /VWCS/: VWCS
Output from POLY-3, equilibrium = 1, label A0 , database: TCFE11
Conditions:
T=873.15, W(C)=5.5E-3, W(CR)=1E-2, W(MN)=3E-3, W(NI)=2.8E-2, W(SI)=3E-3,
P=100000, N=1
DEGREES OF FREEDOM 0
Temperature 873.15 K ( 600.00 C), Pressure 1.000000E+05
Number of moles of components 1.00000E+00, Mass in grams 5.46196E+01
Total Gibbs energy -3.56755E+04, Enthalpy 1.80441E+04, Volume 7.19873E-06
Component Moles W-Fraction Activity Potential Ref.stat
C 2.5011E-02 5.5000E-03 2.6153E-01 -9.7369E+03 SER
CR 1.0505E-02 1.0000E-02 3.0144E-04 -5.8855E+04 SER
FE 9.2961E-01 9.5050E-01 8.6912E-03 -3.4451E+04 SER
MN 2.9826E-03 3.0000E-03 2.7817E-05 -7.6155E+04 SER
NI 2.6058E-02 2.8000E-02 3.2474E-04 -5.8314E+04 SER
SI 5.8344E-03 3.0000E-03 2.1186E-11 -1.7843E+05 SER
BCC_A2 Status ENTERED Driving force 0.0000E+00
Moles 9.4807E-01, Mass 5.2841E+01, Volume fraction 9.5831E-01 Mass fractions:
FE 9.63018E-01 SI 3.10097E-03 MN 2.01890E-03
NI 2.88252E-02 CR 3.01634E-03 C 2.00700E-05
CEMENTITE_D011 Status ENTERED Driving force 0.0000E+00
Moles 2.4898E-02, Mass 1.1032E+00, Volume fraction 2.0766E-02 Mass fractions:
FE 7.19940E-01 C 6.77718E-02 NI 4.39878E-03
CR 1.71965E-01 MN 3.59240E-02 SI 4.75407E-13
M7C3_D101 Status ENTERED Driving force 0.0000E+00
Moles 1.1910E-02, Mass 4.9370E-01, Volume fraction 9.6222E-03 Mass fractions:
FE 4.75579E-01 C 8.69279E-02 NI 2.71291E-03
CR 3.99236E-01 MN 3.55437E-02 SI 2.83764E-12
GRAPHITE_A9 Status ENTERED Driving force 0.0000E+00
Moles 1.5125E-02, Mass 1.8167E-01, Volume fraction 1.1300E-02 Mass fractions:
C 1.00000E+00 NI 0.00000E+00 FE 0.00000E+00
SI 0.00000E+00 MN 0.00000E+00 CR 0.00000E+00
POLY: ?
... the command in full is HELP
ADD_INITIAL_EQUILIBRIUM GOTO_MODULE REINITIATE_MODULE
ADVANCED_OPTIONS HELP SAVE_WORKSPACES
AMEND_STORED_EQUILIBRIA INFORMATION SELECT_EQUILIBRIUM
BACK LIST_AXIS_VARIABLE SET_ALL_START_VALUES
CHANGE_STATUS LIST_CONDITIONS SET_AXIS_VARIABLE
COMPUTE_EQUILIBRIUM LIST_EQUILIBRIUM SET_CONDITION
COMPUTE_TRANSITION LIST_INITIAL_EQUILIBRIA SET_INPUT_AMOUNTS
CREATE_NEW_EQUILIBRIUM LIST_STATUS SET_INTERACTIVE
DEFINE_COMPONENTS LIST_SYMBOLS SET_NUMERICAL_LIMITS
DEFINE_DIAGRAM LOAD_INITIAL_EQUILIBRIUM SET_REFERENCE_STATE
DEFINE_MATERIAL MACRO_FILE_OPEN SET_START_CONSTITUTION
DELETE_INITIAL_EQUILIB MAKE_COMPONENT_ENTERED SET_START_VALUE
DELETE_SYMBOL MAKE_COMPONENT_SUSPENDED SHOW_VALUE
ENTER_SYMBOL MAP STEP_WITH_OPTIONS
EVALUATE_FUNCTIONS POST TABULATE
EXIT READ_WORKSPACES
POLY:Hit RETURN to continue
POLY: @@ Increase Cr until all Graphite disappears. Calculate this
POLY: @@ directly using the COMPUTE-TRANSITION command. You
POLY: @@ must release the Cr content
POLY: c-t
... the command in full is COMPUTE_TRANSITION
This command is a combination of CHANGE_STATUS and SET_CONDITION
to calculate directly when a phase may form by releasing one condition.
Phase to form: grap
You must release one of these conditions
T=873.15, W(C)=5.5E-3, W(CR)=1E-2, W(MN)=3E-3, W(NI)=2.8E-2, W(SI)=3E-3,
P=100000, N=1 DEGREES OF FREEDOM 0
Give the state variable to be removed /T/: w(cr)
Testing POLY result by global minimization procedure
Using already calculated grid
To form GRAP the condition is set to W(CR)=.0287719523467
POLY: l-e
... the command in full is LIST_EQUILIBRIUM
OUTPUT TO SCREEN OR FILE /SCREEN/:
Options /VWCS/: VWCS
Output from POLY-3, equilibrium = 1, label A0 , database: TCFE11
Conditions:
T=873.15, W(C)=5.5E-3, W(CR)=2.877195235E-2, W(MN)=3E-3, W(NI)=2.8E-2,
W(SI)=3E-3, P=100000, N=1
DEGREES OF FREEDOM 0
Temperature 873.15 K ( 600.00 C), Pressure 1.000000E+05
Number of moles of components 1.00000E+00, Mass in grams 5.45454E+01
Total Gibbs energy -3.61530E+04, Enthalpy 1.78811E+04, Volume 7.15509E-06
Component Moles W-Fraction Activity Potential Ref.stat
C 2.4977E-02 5.5000E-03 2.6153E-01 -9.7369E+03 SER
CR 3.0183E-02 2.8772E-02 3.0842E-04 -5.8689E+04 SER
FE 9.1001E-01 9.3173E-01 8.6876E-03 -3.4454E+04 SER
MN 2.9786E-03 3.0000E-03 2.0228E-05 -7.8467E+04 SER
NI 2.6023E-02 2.8000E-02 3.3357E-04 -5.8119E+04 SER
SI 5.8265E-03 3.0000E-03 2.1648E-11 -1.7827E+05 SER
BCC_A2 Status ENTERED Driving force 0.0000E+00
Moles 9.1702E-01, Mass 5.1108E+01, Volume fraction 9.3254E-01 Mass fractions:
FE 9.62515E-01 SI 3.20176E-03 MN 1.47289E-03
NI 2.96997E-02 CR 3.09060E-03 C 1.98381E-05
M7C3_D101 Status ENTERED Driving force 0.0000E+00
Moles 8.2976E-02, Mass 3.4372E+00, Volume fraction 6.7456E-02 Mass fractions:
FE 4.73949E-01 C 8.69853E-02 NI 2.72688E-03
CR 4.10632E-01 MN 2.57069E-02 SI 2.90090E-12
GRAPHITE_A9 Status ENTERED Driving force 0.0000E+00
Moles 0.0000E+00, Mass 0.0000E+00, Volume fraction 0.0000E+00 Mass fractions:
C 1.00000E+00 NI 0.00000E+00 FE 0.00000E+00
SI 0.00000E+00 MN 0.00000E+00 CR 0.00000E+00
POLY:Hit RETURN to continue
POLY: @@ Graphite disappears when we have this chromium content 2.89 w/o
POLY: @@ The amount of Cr can be obtained directly with a Show command
POLY: show w(cr)
... the command in full is SHOW_VALUE
W(CR)=2.8771952E-2
POLY: @@ This is automatically set as a new condition by the C-T command
POLY: @@ and the amount of graphite is zero.
POLY: l-st ph
... the command in full is LIST_STATUS
*** STATUS FOR ALL PHASES
PHASE STATUS DRIVING FORCE MOLES
M7C3_D101 ENTERED 0.000000E+00 8.297554E-02
GRAPHITE_A9 ENTERED 0.000000E+00 0.000000E+00
BCC_A2 ENTERED 0.000000E+00 9.170245E-01
BCC_B2 ENTERED -1.377319E-04 0.000000E+00
CEMENTITE_D011 ENTERED -4.665913E-03 0.000000E+00
FCC_A1#1 ENTERED -1.129409E-02 0.000000E+00
FCC_A1#2 ENTERED -1.129409E-02 0.000000E+00
FCC_L12 ENTERED -1.143122E-02 0.000000E+00
M23C6_D84 ENTERED -8.127100E-02 0.000000E+00
M3C2_D510 ENTERED -1.346313E-01 0.000000E+00
HCP_A3#2 ENTERED -2.666922E-01 0.000000E+00
HCP_A3#1 ENTERED -2.666922E-01 0.000000E+00
M5C2 ENTERED -2.780639E-01 0.000000E+00
ENTERED PHASES WITH DRIVING FORCE LESS THAN -5.489230E-01
CUB_A13 M4SI1_G3 FE4N_LP1 LIQUID NBNI3_D0A CHI_A12 SIGMA_D8B DIAMOND_A4
CBCC_A12 C14_LAVES C15_LAVES AL5FE4 KSI_CARBIDE NI3TI_D024 CRZN17 FE8SI2C
NI31SI12 G_PHASE M3SI CO2SI_C37 M2SI_TETA M2P_C22 CR3SI_A15 NI2ZN11_D82
NI3SI2 M5SI3_D88 NIZN_L10 NIZN_B2 MN5SIC HIGH_SIGMA CR5SI3_D8M MN6SI MSI_B20
CUZN_EPSILON MN9SI2 NISI_B31 MNP_B31 SIC_B3 M6SI5 FESI2_L AL4C3_D71 MN11SI19
MSI2_C40 FESI2_H M11SI8 NB5SI3_D8L GAS
POLY: @@ Now determine the maximum temperature with no Austenite (FCC_A1),
POLY: @@ i.e. A1 temperature.
POLY: @@ Use the command COMPUTE-TRANSITION again
POLY: c-t
... the command in full is COMPUTE_TRANSITION
This command is a combination of CHANGE_STATUS and SET_CONDITION
to calculate directly when a phase may form by releasing one condition.
Phase to form: fcc_a1
You must release one of these conditions
T=873.15, W(C)=5.5E-3, W(CR)=2.877195235E-2, W(MN)=3E-3, W(NI)=2.8E-2,
W(SI)=3E-3, P=100000, N=1 DEGREES OF FREEDOM 0
Give the state variable to be removed /T/: t
Testing POLY result by global minimization procedure
Calculated 45065 grid points in 0 s
To form FCC_A1 the condition is set to T=910.926169574
POLY: l-c
... the command in full is LIST_CONDITIONS
T=910.9261696, W(C)=5.5E-3, W(CR)=2.877195235E-2, W(MN)=3E-3, W(NI)=2.8E-2,
W(SI)=3E-3, P=100000, N=1
DEGREES OF FREEDOM 0
POLY: @@ This command does the same as Change-Status/Set-Cond/Compute-Equil sequence.
POLY: @@ Notice that the temperature is set back as condition with the new value.
POLY: @@ If we want temperatures in Celsius enter a function.
POLY: ent fun tc=t-273;
... the command in full is ENTER_SYMBOL
POLY: sh tc
... the command in full is SHOW_VALUE
TC=637.92617
POLY:Hit RETURN to continue
POLY:
POLY: l-e
... the command in full is LIST_EQUILIBRIUM
OUTPUT TO SCREEN OR FILE /SCREEN/:
Options /VWCS/: VWCS
Output from POLY-3, equilibrium = 1, label A0 , database: TCFE11
Conditions:
T=910.9261696, W(C)=5.5E-3, W(CR)=2.877195235E-2, W(MN)=3E-3, W(NI)=2.8E-2,
W(SI)=3E-3, P=100000, N=1
DEGREES OF FREEDOM 0
Temperature 910.93 K ( 637.78 C), Pressure 1.000000E+05
Number of moles of components 1.00000E+00, Mass in grams 5.45454E+01
Total Gibbs energy -3.85270E+04, Enthalpy 1.95997E+04, Volume 7.16809E-06
Component Moles W-Fraction Activity Potential Ref.stat
C 2.4977E-02 5.5000E-03 2.1677E-01 -1.1580E+04 SER
CR 3.0183E-02 2.8772E-02 3.1863E-04 -6.0981E+04 SER
FE 9.1001E-01 9.3173E-01 7.7657E-03 -3.6794E+04 SER
MN 2.9786E-03 3.0000E-03 1.7785E-05 -8.2837E+04 SER
NI 2.6023E-02 2.8000E-02 2.7915E-04 -6.1983E+04 SER
SI 5.8265E-03 3.0000E-03 4.2177E-11 -1.8093E+05 SER
BCC_A2 Status ENTERED Driving force 0.0000E+00
Moles 9.1675E-01, Mass 5.1087E+01, Volume fraction 9.3232E-01 Mass fractions:
FE 9.61370E-01 CR 3.99660E-03 MN 1.69140E-03
NI 2.97053E-02 SI 3.20309E-03 C 3.31203E-05
M7C3_D101 Status ENTERED Driving force 0.0000E+00
Moles 8.0497E-02, Mass 3.3366E+00, Volume fraction 6.5375E-02 Mass fractions:
FE 4.85354E-01 C 8.69306E-02 NI 2.74957E-03
CR 4.02641E-01 MN 2.23247E-02 SI 6.70624E-12
CEMENTITE_D011 Status ENTERED Driving force 0.0000E+00
Moles 2.7483E-03, Mass 1.2174E-01, Volume fraction 2.3072E-03 Mass fractions:
FE 7.26713E-01 C 6.77895E-02 NI 4.43780E-03
CR 1.78567E-01 MN 2.24927E-02 SI 4.75531E-13
FCC_A1#1 Status ENTERED Driving force 0.0000E+00
Moles 0.0000E+00, Mass 0.0000E+00, Volume fraction 0.0000E+00 Mass fractions:
FE 8.44258E-01 MN 1.10217E-02 CR 5.80937E-03
NI 1.27409E-01 SI 9.74493E-03 C 1.75747E-03
POLY: l-st
... the command in full is LIST_STATUS
Option /CPS/: cps
*** STATUS FOR ALL COMPONENTS
COMPONENT STATUS REF. STATE T(K) P(Pa)
VA ENTERED SER
C ENTERED SER
CR ENTERED SER
FE ENTERED SER
MN ENTERED SER
NI ENTERED SER
SI ENTERED SER
*** STATUS FOR ALL PHASES
PHASE STATUS DRIVING FORCE MOLES
M7C3_D101 ENTERED 0.000000E+00 8.049708E-02
FCC_A1#2 ENTERED 0.000000E+00 0.000000E+00
FCC_A1#1 ENTERED 0.000000E+00 0.000000E+00
CEMENTITE_D011 ENTERED 0.000000E+00 2.748313E-03
BCC_A2 ENTERED 0.000000E+00 9.167546E-01
FCC_L12 ENTERED -1.309646E-04 0.000000E+00
BCC_B2 ENTERED -1.320120E-04 0.000000E+00
M23C6_D84 ENTERED -6.812021E-02 0.000000E+00
GRAPHITE_A9 ENTERED -1.334968E-01 0.000000E+00
M3C2_D510 ENTERED -1.866450E-01 0.000000E+00
HCP_A3#2 ENTERED -2.563175E-01 0.000000E+00
HCP_A3#1 ENTERED -2.563175E-01 0.000000E+00
M5C2 ENTERED -2.766353E-01 0.000000E+00
CUB_A13 ENTERED -5.142755E-01 0.000000E+00
FE4N_LP1 ENTERED -5.394909E-01 0.000000E+00
ENTERED PHASES WITH DRIVING FORCE LESS THAN -5.870182E-01
M4SI1_G3 LIQUID CHI_A12 NBNI3_D0A SIGMA_D8B CBCC_A12 C14_LAVES C15_LAVES
DIAMOND_A4 AL5FE4 KSI_CARBIDE CRZN17 NI3TI_D024 FE8SI2C NI31SI12 G_PHASE M3SI
CO2SI_C37 M2SI_TETA M2P_C22 CR3SI_A15 NI2ZN11_D82 M5SI3_D88 NI3SI2 NIZN_L10
NIZN_B2 MN5SIC HIGH_SIGMA CR5SI3_D8M MSI_B20 MN6SI CUZN_EPSILON MN9SI2
NISI_B31 MNP_B31 SIC_B3 M6SI5 FESI2_L AL4C3_D71 MN11SI19 MSI2_C40 FESI2_H
M11SI8 NB5SI3_D8L GAS
*** STATUS FOR ALL SPECIES
C ENTERED C60 ENTERED FE+2 ENTERED MN+3 ENTERED SI ENTERED
C2 ENTERED CR ENTERED FE+3 ENTERED MN+4 ENTERED SI+4 ENTERED
C3 ENTERED CR+2 ENTERED FE+4 ENTERED NI ENTERED VA ENTERED
C4 ENTERED CR+3 ENTERED MN ENTERED NI+2 ENTERED
C5 ENTERED FE ENTERED MN+2 ENTERED NI+3 ENTERED
POLY: @@ Now determine maximum temperature where no Ferrite (BCC_A2) exists
POLY: @@ Use
POLY: c-t
... the command in full is COMPUTE_TRANSITION
This command is a combination of CHANGE_STATUS and SET_CONDITION
to calculate directly when a phase may form by releasing one condition.
Phase to form: bcc_a2
You want to find when the current major phase is formed, please give
New major phase: fcc_a1
You must release one of these conditions
T=910.9261696, W(C)=5.5E-3, W(CR)=2.877195235E-2, W(MN)=3E-3, W(NI)=2.8E-2,
W(SI)=3E-3, P=100000, N=1 DEGREES OF FREEDOM 0
Give the state variable to be removed /T/: t
Testing POLY result by global minimization procedure
Calculated 45065 grid points in 1 s
To form BCC_A2 the condition is set to T=1008.10465885
POLY:
POLY: show tc
... the command in full is SHOW_VALUE
TC=735.10466
POLY:Hit RETURN to continue
POLY: @@ Check how this varies with the carbon content
POLY: ch-st phase fcc_a1
... the command in full is CHANGE_STATUS
Status: /ENTERED/: ent
Start value, number of mole formula units /0/: 1
POLY: ch-st phase bcc_a2
... the command in full is CHANGE_STATUS
Status: /ENTERED/: fix
Number of mole formula units /0/: 0
POLY:
POLY: s-c t=none
... the command in full is SET_CONDITION
POLY:
POLY: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Normal POLY minimization, not global
Testing POLY result by global minimization procedure
7 ITS, CPU TIME USED 1 SECONDS
POLY: l-e,,,
... the command in full is LIST_EQUILIBRIUM
Output from POLY-3, equilibrium = 1, label A0 , database: TCFE11
Conditions:
W(C)=5.5E-3, W(CR)=2.877195235E-2, W(MN)=3E-3, W(NI)=2.8E-2, W(SI)=3E-3,
P=100000, N=1
FIXED PHASES
BCC_A2=0
DEGREES OF FREEDOM 0
Temperature 1008.10 K ( 734.95 C), Pressure 1.000000E+05
Number of moles of components 1.00000E+00, Mass in grams 5.45454E+01
Total Gibbs energy -4.50693E+04, Enthalpy 2.77195E+04, Volume 7.08502E-06
Component Moles W-Fraction Activity Potential Ref.stat
C 2.4977E-02 5.5000E-03 8.7621E-02 -2.0408E+04 SER
CR 3.0183E-02 2.8772E-02 5.0980E-04 -6.3547E+04 SER
FE 9.1001E-01 9.3173E-01 5.8696E-03 -4.3066E+04 SER
MN 2.9786E-03 3.0000E-03 5.0117E-06 -1.0229E+05 SER
NI 2.6023E-02 2.8000E-02 7.6292E-05 -7.9468E+04 SER
SI 5.8265E-03 3.0000E-03 2.5738E-10 -1.8508E+05 SER
FCC_A1#1 Status ENTERED Driving force 0.0000E+00
Moles 9.6475E-01, Mass 5.3092E+01, Volume fraction 9.7087E-01 Mass fractions:
FE 9.45651E-01 CR 1.63193E-02 SI 3.08210E-03
NI 2.87421E-02 C 3.25815E-03 MN 2.94707E-03
M7C3_D101 Status ENTERED Driving force 0.0000E+00
Moles 3.5250E-02, Mass 1.4529E+00, Volume fraction 2.9128E-02 Mass fractions:
CR 4.83816E-01 C 8.74213E-02 NI 8.82838E-04
FE 4.22946E-01 MN 4.93402E-03 SI 4.97830E-11
BCC_A2 Status FIXED Driving force 0.0000E+00
Moles 0.0000E+00, Mass 0.0000E+00, Volume fraction 0.0000E+00 Mass fractions:
FE 9.71935E-01 CR 1.08640E-02 MN 9.22867E-04
NI 1.29484E-02 SI 3.24854E-03 C 8.13589E-05
POLY: show tc
... the command in full is SHOW_VALUE
TC=735.10466
POLY:
POLY:Hit RETURN to continue
POLY:
POLY: s-a-v 1 w(c) 0 .08 0.001,,,,
... the command in full is SET_AXIS_VARIABLE
POLY: save tcex07 y
... the command in full is SAVE_WORKSPACES
POLY: step normal
... the command in full is STEP_WITH_OPTIONS
No initial equilibrium, using default
Step will start from axis value 0.550000E-02
...OK
Phase Region from 0.550000E-02 for:
BCC_A2
FCC_A1#1
M7C3_D101
Global check of adding phase at 7.92117E-03
Calculated 5 equilibria
Phase Region from 0.792117E-02 for:
BCC_A2
CEMENTITE_D011
FCC_A1#1
M7C3_D101
Global check of removing phase at 1.03956E-02
Calculated 5 equilibria
Phase Region from 0.103956E-01 for:
BCC_A2
CEMENTITE_D011
FCC_A1#1
Global test at 1.75000E-02 .... OK
Global check of adding phase at 2.24931E-02
Calculated 15 equilibria
Phase Region from 0.224931E-01 for:
BCC_A2
CEMENTITE_D011
FCC_A1#1
GRAPHITE_A9
Global test at 3.05000E-02 .... OK
Global test at 4.05000E-02 .... OK
Global test at 5.05000E-02 .... OK
Global test at 6.05000E-02 .... OK
Global test at 7.05000E-02 .... OK
Global test at 8.00000E-02 .... OK
Terminating at 0.800000E-01
Calculated 61 equilibria
Phase Region from 0.550000E-02 for:
BCC_A2
FCC_A1#1
M7C3_D101
Global check of removing phase at 1.81940E-03
Calculated 6 equilibria
Phase Region from 0.181940E-02 for:
BCC_A2
FCC_A1#1
Global test at 9.99526E-16 .... OK
Terminating at 0.215885E-12
Calculated 6 equilibria
*** Buffer saved on file: c:\jenkins\workspace\dev_pipeline\generate_console_examples\examples\tcex07\tcex07.POLY3
POLY: post
POLY-3 POSTPROCESSOR VERSION 3.2
POST: s-d-a x w-p c
... the command in full is SET_DIAGRAM_AXIS
POST: s-d-a y tc
... the command in full is SET_DIAGRAM_AXIS
POST:
POST: set-title example 7a
POST:
POST: SET_EXP_FILE_FORMAT 5
POST: MAKE c:\jenkins\workspace\dev_pipeline\generate_console_examples/unite/distribution\macroResult.exp Y
... the command in full is MAKE_EXPERIMENTAL_DATAFI
POST: SET_EXP_FILE_FORMAT 10
POST:
POST: plot
... the command in full is PLOT_DIAGRAM

POST:
POST:Hit RETURN to continue
POST: s-s y n 700 800
... the command in full is SET_SCALING_STATUS
POST: s-lab b
... the command in full is SET_LABEL_CURVE_OPTION
POST: set-title example 7b
POST:
POST:
POST: SET_EXP_FILE_FORMAT 5
POST: MAKE c:\jenkins\workspace\dev_pipeline\generate_console_examples/unite/distribution\macroResult.exp Y
... the command in full is MAKE_EXPERIMENTAL_DATAFI
POST: SET_EXP_FILE_FORMAT 10
POST:
POST: plot
... the command in full is PLOT_DIAGRAM

POST:
POST: set-inter
... the command in full is SET_INTERACTIVE_MODE
POST:
tcex08

SYS:About

Thermo-Calc / DICTRA is software package for calculation of phase diagrams,

simulation of phase transformation kinetics and much more.

Copyright Foundation for Computational Thermodynamics,

Stockholm, Sweden

Software running on Windows 64-bit wordlength

Compiler: unknown compiler
License library version: 9.7.0.0036
Linked: Tue Oct 15 12:24:46 2024

SYS:SYS:MACRO
SYS: set-echo
SYS:
SYS: @@ Calculation of a property diagram for a high speed steel
SYS:
SYS: @@ This example shows how to calculate property diagrams
SYS: @@ for a high speed steel i.e. phase fraction plots,
SYS: @@ activity vs temperature, and so forth.
SYS: @@ Note that a TCFE database license is required to run
SYS: @@ the example.
SYS:
SYS: set-log ex08,,
SYS: go p-3
... the command in full is GOTO_MODULE
14:41:03,868 [Thread-0] INFO LicenseManager: Initializing user: [email protected]
14:41:03,884 [Thread-0] INFO LicenseController: Running License Spring in DEV environment.
14:41:05,067 [Thread-0] INFO LicenseManager: There is an activated standalone license for [email protected] for TC-
Application
14:41:05,067 [Thread-0] INFO StandaloneLicenseController: Checking out license for: Thermo-Calc

POLY version 3.32

POLY: def-dia
... the command in full is DEFINE_DIAGRAM
For binary or ternary diagrams you may prefer the special modules

You must specify a value for all compositions and the temperature even
if you want to use it as axis.
THERMODYNAMIC DATABASE module
Database folder:
C:\jenkins\workspace\dev_pipeline\generate_console_examples\databases\data
Current database: Steels/Fe-Alloys v11.0

VA /- DEFINED
DICTRA_FCC_A1 REJECTED
Database /TCFE11/: tcfe11
Major element or alloy: fe
Composition input in mass (weight percent? /Y/:
1st alloying element: c .9 cr 4 mn .3 si .3 w 8 mo 5 v 2
Next alloying element:
Temperature (C /1000/: 1300
VA /- DEFINED
DICTRA_FCC_A1 REJECTED
REINITIATING GES .....
... the command in full is DEFINE_ELEMENTS
FE DEFINED
... the command in full is DEFINE_ELEMENTS
C DEFINED
... the command in full is DEFINE_ELEMENTS
CR DEFINED
... the command in full is DEFINE_ELEMENTS
MN DEFINED
... the command in full is DEFINE_ELEMENTS
SI DEFINED
... the command in full is DEFINE_ELEMENTS
W DEFINED
... the command in full is DEFINE_ELEMENTS
MO DEFINED
... the command in full is DEFINE_ELEMENTS
V DEFINED

This database has following phases for the defined system

GAS:G LIQUID:L BCC_A2
A2_BCC BCC_B2 FCC_A1
A1_FCC FCC_L12 HCP_A3
CBCC_A12 CUB_A13 DIAMOND_A4
GRAPHITE_A9 CEMENTITE_D011 M23C6_D84
M7C3_D101 M6C_E93 M5C2
M3C2_D510 MC_ETA MC_SHP
KSI_CARBIDE Z_PHASE FE4N_LP1
SIGMA_D8B HIGH_SIGMA MU_D85
P_PHASE R_PHASE CHI_A12
C14_LAVES C15_LAVES M3SI
MN9SI2 MN11SI19 MN6SI
G_PHASE CR3SI_A15 FESI2_H
FESI2_L MSI_B20 M5SI3_D88
NBNI3_D0A CO3V MOSI2_C11B
MO5SI3_D8M NB5SI3_D8L MSI2_C40
M11SI8 M6SI5 AL4C3_D71
FE8SI2C SIC_B3 MN5SIC
CRZN17 CUZN_EPSILON AL5FE4
MNP_B31 M2P_C22 NI31SI12
CO2SI_C37 M2SI_TETA NISI_B31
NI3SI2 CR5SI3_D8M DELTA_TIH2
DIS_BETA BETA_PHASE
Reject phase(s) /NONE/: NONE
Restore phase(s): /NONE/: NONE

........................................................
The following phases are retained in this system:

GAS:G LIQUID:L BCC_A2

A2_BCC BCC_B2 FCC_A1
A1_FCC FCC_L12 HCP_A3
CBCC_A12 CUB_A13 DIAMOND_A4
 GRAPHITE_A9 CEMENTITE_D011 M23C6_D84
M7C3_D101 M6C_E93 M5C2
M3C2_D510 MC_ETA MC_SHP
KSI_CARBIDE Z_PHASE FE4N_LP1
SIGMA_D8B HIGH_SIGMA MU_D85
P_PHASE R_PHASE CHI_A12
C14_LAVES C15_LAVES M3SI
MN9SI2 MN11SI19 MN6SI
G_PHASE CR3SI_A15 FESI2_H
FESI2_L MSI_B20 M5SI3_D88
NBNI3_D0A CO3V MOSI2_C11B
MO5SI3_D8M NB5SI3_D8L MSI2_C40
M11SI8 M6SI5 AL4C3_D71
FE8SI2C SIC_B3 MN5SIC
CRZN17 CUZN_EPSILON AL5FE4
MNP_B31 M2P_C22 NI31SI12
CO2SI_C37 M2SI_TETA NISI_B31
NI3SI2 CR5SI3_D8M DELTA_TIH2
DIS_BETA BETA_PHASE
........................................................
OK? /Y/: Y
14:41:06,978 [Thread-0] INFO JavaWrapper: *** Invoking Gibbs Energy System v6 ***
ELEMENTS .....
SPECIES ......
PHASES .......
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
Creating a new composition set FCC_A1#2
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
Creating a new composition set HCP_A3#2
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
PARAMETERS ...
FUNCTIONS ....
Use the command LIST_REFERENCES to see the list of references for assessed data
-OK-
Should any phase have a miscibility gap check? /N/: N
Using global minimization procedure
Calculated 48087 grid points in 9 s
Found the set of lowest grid points in 0 s
Calculated POLY solution 3 s, total time 12 s
You must now set an independent axis for your diagram
as one of the following conditions:
Condition 1 is temperature (Celsius)
Condition 2 is mass percent of C
Condition 3 is mass percent of CR
Condition 4 is mass percent of MN
Condition 5 is mass percent of SI
Condition 6 is mass percent of W
Condition 7 is mass percent of MO
Condition 8 is mass percent of V
Give the number of the condition to vary /1/: 1
Minimum value (C) /800/: 600
Maximum value (C) /1800/: 1600

The second axis can be another of the conditions above and you will then
calculate a phase diagram.
Or you may want to plot how some other quantities depend on the selected
condition and you will then calculate a "property" diagram.
In addition to the conditions above you may use these selected
dependent quantities on the vertical axis:
Dependent 9 is mass fraction of all phases
Dependent 10 is composition of a phase
Dependent 11 is the fraction of a component in all phases
(In the post processor you may select many other quantities)
Give the number of the quantity on second axis /9/: 9 tcex08 y
No initial equilibrium, using default
Step will start from axis value 1573.15
...OK
Phase Region from 1573.15 for:
LIQUID
BCC_A2
FCC_A1#1
M6C_E93
Global check of removing phase at 1.57870E+03
Calculated 3 equilibria
Phase Region from 1578.70 for:
LIQUID
BCC_A2
FCC_A1#1
Global check of removing phase at 1.59784E+03
Calculated 5 equilibria
Phase Region from 1597.84 for:
LIQUID
BCC_A2
Global test at 1.67315E+03 .... OK
Global check of removing phase at 1.69235E+03
Calculated 12 equilibria
Phase Region from 1692.35 for:
LIQUID
Global test at 1.76315E+03 .... OK
Global test at 1.86315E+03 .... OK
Terminating at 1873.15
Calculated 22 equilibria
Phase Region from 1573.15 for:
LIQUID
BCC_A2
 FCC_A1#1
M6C_E93
Global check of removing phase at 1.57109E+03
Calculated 3 equilibria
Phase Region from 1571.09 for:
LIQUID
FCC_A1#1
M6C_E93
Global check of adding phase at 1.52095E+03
Calculated 8 equilibria
Phase Region from 1520.95 for:
LIQUID
FCC_A1#1
FCC_A1#2
M6C_E93
Global check of removing phase at 1.52080E+03
Calculated 3 equilibria
Phase Region from 1520.80 for:
FCC_A1#1
FCC_A1#2
M6C_E93
Global test at 1.44315E+03 .... OK
Global test at 1.34315E+03 .... OK
Global test at 1.24315E+03 .... OK
Global test at 1.14315E+03 .... OK
Global check of adding phase at 1.12062E+03
Calculated 43 equilibria
Phase Region from 1120.62 for:
FCC_A1#1
FCC_A1#2
M23C6_D84
M6C_E93
Global check of adding phase at 1.11212E+03
Calculated 4 equilibria
Phase Region from 1112.12 for:
BCC_A2
FCC_A1#1
FCC_A1#2
M23C6_D84
M6C_E93
Global check of removing phase at 1.09550E+03
Calculated 4 equilibria
Phase Region from 1095.50 for:
BCC_A2
FCC_A1#2
M23C6_D84
M6C_E93
Global test at 1.02315E+03 .... OK
Global test at 9.23150E+02 .... OK
Terminating at 873.150
Calculated 26 equilibria
*** Buffer saved on file: c:\jenkins\workspace\dev_pipeline\generate_console_examples\examples\tcex08\tcex08.POLY3
POSTPROCESSOR VERSION 3.2
Setting automatic diagram axes
... the command in full is REINITIATE_PLOT_SETTINGS
POSTPROCESSOR VERSION 3.2
Setting automatic diagram axes
... the command in full is SET_AUTOMATIC_DIAGRAM_A
Setting automatic diagram axes
... the command in full is PLOT_DIAGRAM

POST:
POST:Hit RETURN to continue
POST: set-title example 8a
POST:
POST:
POST: SET_EXP_FILE_FORMAT 5
POST: MAKE c:\jenkins\workspace\dev_pipeline\generate_console_examples/unite/distribution\macroResult.exp Y
... the command in full is MAKE_EXPERIMENTAL_DATAFI
POST: SET_EXP_FILE_FORMAT 10
POST:
POST: plot
... the command in full is PLOT_DIAGRAM

POST:
POST:Hit RETURN to continue
POST: s-d-a y acr(c)
... the command in full is SET_DIAGRAM_AXIS
POST: set_lab
... the command in full is SET_LABEL_CURVE_OPTION
CURVE LABEL OPTION (A, B, C, D, E, F OR N) /D/: n
POST: set-title example 8b
POST:
POST:
POST: SET_EXP_FILE_FORMAT 5
POST: MAKE c:\jenkins\workspace\dev_pipeline\generate_console_examples/unite/distribution\macroResult.exp Y
... the command in full is MAKE_EXPERIMENTAL_DATAFI
POST: SET_EXP_FILE_FORMAT 10
POST:
POST: plot
... the command in full is PLOT_DIAGRAM

POST:
POST:Hit RETURN to continue
POST: @@ Plot how the composition of the austenite (called fcc) varies
POST: @@ Note this is plotted also where the austenite is not stable.
POST: s-d-a y w(fcc_a1,*)
... the command in full is SET_DIAGRAM_AXIS
COLUMN NUMBER /*/:
POST: set_lab d
... the command in full is SET_LABEL_CURVE_OPTION
POST: set-title example 8c
POST:
POST:
POST: SET_EXP_FILE_FORMAT 5
POST: MAKE c:\jenkins\workspace\dev_pipeline\generate_console_examples/unite/distribution\macroResult.exp Y
... the command in full is MAKE_EXPERIMENTAL_DATAFI
POST: SET_EXP_FILE_FORMAT 10
POST:
POST: plot
... the command in full is PLOT_DIAGRAM
POST:
POST:Hit RETURN to continue
POST: @@ Plot the fraction of Cr in all phases
POST: s-d-a y w(*,cr)
... the command in full is SET_DIAGRAM_AXIS
COLUMN NUMBER /*/:
POST: set-title example 8d
POST:
POST:
POST: SET_EXP_FILE_FORMAT 5
POST: MAKE c:\jenkins\workspace\dev_pipeline\generate_console_examples/unite/distribution\macroResult.exp Y
... the command in full is MAKE_EXPERIMENTAL_DATAFI
POST: SET_EXP_FILE_FORMAT 10
POST:
POST: plot
... the command in full is PLOT_DIAGRAM

POST:
POST: set-inter
... the command in full is SET_INTERACTIVE_MODE
POST:
tcex09

SYS:About

Thermo-Calc / DICTRA is software package for calculation of phase diagrams,

simulation of phase transformation kinetics and much more.

Copyright Foundation for Computational Thermodynamics,

Stockholm, Sweden

Software running on Windows 64-bit wordlength

Compiler: unknown compiler
License library version: 9.7.0.0036
Linked: Tue Oct 15 12:24:46 2024

SYS:SYS:MACRO
SYS: set-echo
SYS:
SYS: @@ Calculating a dew point with the POLY3 module
SYS:
SYS: go data
14:42:50,236 [Thread-0] INFO LicenseManager: Initializing user: [email protected]
14:42:50,248 [Thread-0] INFO LicenseController: Running License Spring in DEV environment.
14:42:51,401 [Thread-0] INFO LicenseManager: There is an activated standalone license for [email protected] for TC-
Application
THERMODYNAMIC DATABASE module
Database folder:
C:\jenkins\workspace\dev_pipeline\generate_console_examples\databases\data
Current database: Steels/Fe-Alloys v11.0

VA /- DEFINED
DICTRA_FCC_A1 REJECTED
TDB_TCFE11: sw subdemo
Current database: Substance Demo Database v1.0
VA /- DEFINED
TDB_SUBDEMO: def-sp h2 h2o1
H2 H2O1 DEFINED
TDB_SUBDEMO: get
14:42:52,286 [Thread-0] INFO JavaWrapper: *** Invoking Gibbs Energy System v6 ***
REINITIATING GES .....
ELEMENTS .....
SPECIES ......
PHASES .......
PARAMETERS ...
FUNCTIONS ....

Use the command LIST_REFERENCES to see the list of references for assessed data
-OK-
TDB_SUBDEMO: go p-3
14:42:52,806 [Thread-0] INFO StandaloneLicenseController: Checking out license for: Thermo-Calc

POLY version 3.32

POLY: s-c n=1 p=1e5 t=233
POLY: ch-st ph h2o_l=f 0
POLY: c-e
Normal POLY minimization, not global
Testing POLY result by global minimization procedure
Calculated 210 grid points in 0 s
22 ITS, CPU TIME USED 1 SECONDS
POLY: l-e,,,
Output from POLY-3, equilibrium = 1, label A0 , database: SUBDEMO
Conditions:
N=1, P=100000, T=233
FIXED PHASES
H2O1_L=0
DEGREES OF FREEDOM 0
Temperature 233.00 K ( -40.15 C), Pressure 1.000000E+05
Number of moles of components 1.00000E+00, Mass in grams 1.00931E+00
Total Gibbs energy -1.53589E+04, Enthalpy -9.53654E+02, Volume 9.68549E-03

Component Moles W-Fraction Activity Potential Ref.stat

H 9.9991E-01 9.9851E-01 3.6499E-04 -1.5335E+04 SER
O 9.3929E-05 1.4889E-03 1.0377E-61 -2.7203E+05 SER

GAS Status ENTERED Driving force 0.0000E+00

Moles 1.0000E+00, Mass 1.0093E+00, Volume fraction 1.0000E+00 Mass fractions:
H 9.98511E-01 O 1.48890E-03
Constitution:
H2 9.99812E-01 H2O1 1.87875E-04

H2O1_L Status FIXED Driving force 0.0000E+00

Moles 0.0000E+00, Mass 0.0000E+00, Volume fraction 0.0000E+00 Mass fractions:
O 8.88103E-01 H 1.11897E-01
POLY: ent fun ph2_h2o=acr(h2,gas)/acr(h2o,gas);
POLY: s-a-v 1 t 173.15 373.15 ,
POLY: save dew y
POLY: step normal
No initial equilibrium, using default
Step will start from axis value 233.000
...OK

Phase Region from 233.000 for:

GAS
H2O1_L
Global test at 2.73000E+02 .... OK
Global test at 3.23000E+02 .... OK
Global test at 3.73000E+02 .... OK
Terminating at 373.150
Calculated 32 equilibria
Phase Region from 233.000 for:
GAS
H2O1_L
Global test at 1.93000E+02 .... OK
Terminating at 173.150
Calculated 15 equilibria
*** Buffer saved on file: c:\jenkins\workspace\dev_pipeline\generate_console_examples\examples\tcex09\dew.POLY3
POLY: post
POLY-3 POSTPROCESSOR VERSION 3.2
 Setting automatic diagram axes
POST: s-d-a x ph2_h2o
POST: s-a-ty x log
POST: s-d-a y t-c
POST:
POST: SET_EXP_FILE_FORMAT 5
POST: MAKE c:\jenkins\workspace\dev_pipeline\generate_console_examples/unite/distribution\macroResult.exp Y
POST: SET_EXP_FILE_FORMAT 10
POST:
POST: plot

POST:
POST:
POST: set-inter
POST:
tcex10

SYS:About

Thermo-Calc / DICTRA is software package for calculation of phase diagrams,

simulation of phase transformation kinetics and much more.

Copyright Foundation for Computational Thermodynamics,

Stockholm, Sweden

Software running on Windows 64-bit wordlength

Compiler: unknown compiler
License library version: 9.7.0.0036
Linked: Tue Oct 15 12:24:46 2024

SYS:SYS:MACRO
SYS: set-echo
SYS:
SYS: @@ Preventing Cr3O4 clogging in a continuous casting process
SYS:
SYS: @@ This example calculates an equilibrium with suspended or
SYS: @@ dormant phases and shows how to avoid Cr-oxide clogging in
SYS: @@ a continuous casting process.
SYS: @@ Note that a license for the TCOX13 database is required to
SYS: @@ run the example.
SYS:
SYS: @@ The background to this example is that a manufacturer
SYS: @@ wanted to increase the Cr content of a material from 18
SYS: @@ to 25 weight percent. He then had trouble in the continous
SYS: @@ casting of this material because solid Cr3O4 was formed.
SYS: @@ By calculating the equilibria in the steel/slag system a
SYS: @@ simple correction could be found: modify the Mn or Si
SYS: @@ content, thus decrease the oxygen potential.
SYS:
SYS: @@ In Thermo-Calc, you can FIX a phase with zero amount to
SYS: @@ simulate how to avoid forming this phase. You can then
SYS: @@ release one of the conditions, usually one of the
SYS: @@ compositions, and this composition is determined by the
SYS: @@ equilibrium calculation.
SYS:
SYS: set-log ex10,,,,
SYS: @@ Go to the database module to obtain data
SYS: go da
... the command in full is GOTO_MODULE
14:43:52,344 [Thread-0] INFO LicenseManager: Initializing user: [email protected]
14:43:52,356 [Thread-0] INFO LicenseController: Running License Spring in DEV environment.
14:43:53,505 [Thread-0] INFO LicenseManager: There is an activated standalone license for [email protected] for TC-
Application
THERMODYNAMIC DATABASE module
Database folder:
C:\jenkins\workspace\dev_pipeline\generate_console_examples\databases\data
Current database: Steels/Fe-Alloys v11.0

VA /- DEFINED
DICTRA_FCC_A1 REJECTED
TDB_TCFE11: @@ Switch to the database with slag data
TDB_TCFE11: sw TCOX13
... the command in full is SWITCH_DATABASE
Current database: Metal Oxide Solutions v13.0
VA /- DEFINED
PEROVSKITE:I REJECTED
TDB_TCOX13: @@ Some information about the database is given by this command
TDB_TCOX13: d-i
... the command in full is DATABASE_INFORMATION
Current database: Metal Oxide Solutions v13.0

TCOX: TCS Metal Oxide Solutions Database

*****************************************************
(Version 13.0, November 2023)
Copyright @ 1992-2023: Thermo-Calc Software, Stockholm, Sweden.
The TCOX, Metal Oxide Solutions Database - Version 13.0, contains
critically assessed data for many multicomponent oxides, fluorides and
sulfides, as well as all alloy phases needed to calculate the Me-O, Me-F
and Me-S binary phase diagrams. The intended application is for solid and
liquid ionized materials, such as development of ceramics, metallurgical
processing, materials corrosion, solid oxide fuel cell materials, ESR
slags, sulfide formation, dephosphorization, desulfurization and Thermal
Barrier Coatings (TBC) but the database is of course not limited to this.
TCOX has been developed in a CALPHAD spirit with all of the oxygen (and
sulfur and fluor) containing binary systems assessed for their full range
of composition including all phases, plus the majority of the ternary
oxide/fluoride/sulfide systems, and many quaternary oxide/fluoride/sulfide
systems, including also oxy-fluoride and oxy-sulfide systems as well, in
order to give an accurate thermodynamic description of the multicomponent
systems of interest.
Since version 11, carbides and nitrides are included in TCOX. However,
other intermetallic compounds (Me1-Me2) and order-disorder transformations
are not included in the database. For those phases, the TCOX database is
compatible with TCFE Steels/Fe-Alloys Database, TCNI Ni-based Superalloys
Database and SSOL Solutions Database. Thus, if needed, more solid metallic
phases can be obtained by appending from TCFE, TCNI, SSOL and/or other
appropriate databases. However, one must keep in mind that the LIQUID
phase from other databases and the IONIC_LIQ phase from TCOX should never
be simultaneously considered in the same defined system/calculation, as
they both represent the liquid phase using two different models.
Viscosity, surface tension and electrical conductivity of the ionic liquid
phase are incorporated in TCOX.
Now it is able to calculate the viscosity, surface tension and electrical
conductivities of the molten slags for various industrial applications.
The calculated viscosity, surface tension and electrical conductivity of
the ionic liquid phase are connected to the distribution and connectivity
of species in the oxide melts in the whole composition and a broad range
of temperatures.
Molar volumes are described, both for liquid and solid oxides.
The primary thermodynamic models applied for various solution phases are:
- Compound Energy Formalism with several sublattices and neutral or ionic
constituents (Hillert, 2001) for various solid solution phases.
- Ionic Two-Sublattice Liquid Model (Hillert et al., 1985) for the ionic
liquid solution phase (IONIC_LIQ). The same model is used both for
metallic and ionized melts. At low levels of ionization, the model becomes
equivalent to a substitutional solution model between metallic atoms.
 Different composition sets of IONIC_LIQ designated by #1, #2 etc. (e.g.
IONIC_LIQ#1) may be observed which often represent the metallic and
ionized liquid phases. Different composition sets also describe
miscibility gaps frequently found in e.g. Silicate systems. The #n suffix
(where n is an integer) is generated dynamically by Thermo-Calc when using
global minimization and therefore the identification of the phases should
be determined from their compositions.
- Ideal Gas Model (GAS). Since version 12, the TCOX database contains an
extensive GAS mixture phase.
ALLOY ELEMENTS (32): Al Ar B C Ca Co Cr Cu F Fe
Gd H Hf K La Mg Mn Mo N Na Nb
Ni O P S Si Ti V W Y Yb Zr
Ar and H is only included in the gas phase. There are 606 different
phases included in the database. Many of the solid oxide and sulfide
phases are modelled as solution phases.
The assessed systems in TCOX are given in the extended information, found
on the Thermo-Calc website.
The TCOX database was called ION prior to version 4.0.
Release History of the TCOX database:
Version 1.0: Aug. 1992 (initial release)
Version 1.1: Nov. 1994 (with some modifications)
Version 1.2: Nov. 2001 (with some modifications)
Version 2.0: Aug. 2002 (with major updates and improvements)
Version 2.1: Apr. 2004 (with major improvements)
Version 2.2: Jun. 2005 (with minor improvements)
Version 2.3: Mar. 2006 (with minor improvements)
Version 3.0: May 2009 (with major updates and improvements)
Version 4.0: Mar. 2011 (with major updates and improvements)
Version 4.1: Aug. 2012 (with minor improvements)
Version 5.0: Oct. 2012 (with major improvements)
Version 5.1: Jan. 2013 (with major improvements)
Version 5.2: Sep. 2014 (with major improvements)
Version 6.0: Jan. 2015 (with major improvements)
Version 7.0: Mar. 2017 (with major improvements)
Version 8.0: May 2018 (with major improvements)
Version 9.0: May 2019 (with major improvements)
Version 9.0.1: Aug. 2019 (with minor modifications)
Version 9.0.2: Dec. 2019 (with minor modifications)
Version 10.0: Apr. 2020 (with major improvements)
Version 10.1: Dec. 2020 (with minor improvements)
Version 10.2: Dec. 2021 (bugfix)
Version 11.0: May 2021 (with major improvements)
Version 11.1: Dec. 2021 (bugfix)
Version 12.0: Nov. 2022 (with major improvements)
Version 13.0: Nov. 2023 (with major improvements)
Edited by: Lina Kjellqvist, Thermo-Calc Software AB, Stockholm, Sweden.
Revision info: $Rev: 15284 $
Revision date: $Date: 2023-11-10 12:45:37 +0000 (Fri, 10 Nov 2023) $
TDB_TCOX13:Hit RETURN to continue
TDB_TCOX13: @@ Define the system by giving the elements.
TDB_TCOX13:
TDB_TCOX13: d-sys Fe o mn si cr al
... the command in full is DEFINE_SYSTEM
FE O MN
SI CR AL
DEFINED
TDB_TCOX13: @@ 'GET' reads thermodynamic data from the database files to the
TDB_TCOX13: @@ program
TDB_TCOX13: get
... the command in full is GET_DATA
14:43:55,209 [Thread-0] INFO JavaWrapper: *** Invoking Gibbs Energy System v6 ***
REINITIATING GES .....
ELEMENTS .....
SPECIES ......
PHASES .......
... the command in full is AMEND_PHASE_DESCRIPTION
Creating a new composition set IONIC_LIQ#2
... the command in full is AMEND_PHASE_DESCRIPTION
Creating a new composition set IONIC_LIQ#3
... the command in full is AMEND_PHASE_DESCRIPTION
AL+3 IN ALPO4_S1:I SUBLATTICE 1 REJECTED
FE+3 IN ALPO4_S1:I SUBLATTICE 1 REJECTED
MN+3 IN ALPO4_S1:I SUBLATTICE 1 REJECTED
AL+3 IN ALPO4_S2:I SUBLATTICE 1 REJECTED
AL+3 IN ALPO4_S3:I SUBLATTICE 1 REJECTED
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
FE+2 IN CORUNDUM:I SUBLATTICE 1 REJECTED
MN+2 IN CORUNDUM:I SUBLATTICE 1 REJECTED
VA IN CORUNDUM:I SUBLATTICE 1 REJECTED
... the command in full is AMEND_PHASE_DESCRIPTION
AL+3 IN CRISTOBALITE:I SUBLATTICE 1 REJECTED
... the command in full is AMEND_PHASE_DESCRIPTION
AL+3 IN GARNET:I SUBLATTICE 3 REJECTED
CR+3 IN GARNET:I SUBLATTICE 3 REJECTED
FE+3 IN GARNET:I SUBLATTICE 3 REJECTED
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
MN+4 IN NIMNO3:I SUBLATTICE 1 REJECTED
AL+3 IN QUARTZ:I SUBLATTICE 1 REJECTED
... the command in full is AMEND_PHASE_DESCRIPTION
AL+3 IN TRIDYMITE:I SUBLATTICE 1 REJECTED
PARAMETERS ...
FUNCTIONS ....
Use the command LIST_REFERENCES to see the list of references for assessed data
-OK-
TDB_TCOX13: go p-3
... the command in full is GOTO_MODULE
14:44:05,804 [Thread-0] INFO StandaloneLicenseController: Checking out license for: Thermo-Calc
POLY version 3.32
POLY: @@ There are many commands in the POLY-3 module
POLY: ?
... the command in full is HELP
ADD_INITIAL_EQUILIBRIUM GOTO_MODULE REINITIATE_MODULE
ADVANCED_OPTIONS HELP SAVE_WORKSPACES
AMEND_STORED_EQUILIBRIA INFORMATION SELECT_EQUILIBRIUM
BACK LIST_AXIS_VARIABLE SET_ALL_START_VALUES
CHANGE_STATUS LIST_CONDITIONS SET_AXIS_VARIABLE
COMPUTE_EQUILIBRIUM LIST_EQUILIBRIUM SET_CONDITION
COMPUTE_TRANSITION LIST_INITIAL_EQUILIBRIA SET_INPUT_AMOUNTS
CREATE_NEW_EQUILIBRIUM LIST_STATUS SET_INTERACTIVE
DEFINE_COMPONENTS LIST_SYMBOLS SET_NUMERICAL_LIMITS
 DEFINE_DIAGRAM LOAD_INITIAL_EQUILIBRIUM SET_REFERENCE_STATE
DEFINE_MATERIAL MACRO_FILE_OPEN SET_START_CONSTITUTION
DELETE_INITIAL_EQUILIB MAKE_COMPONENT_ENTERED SET_START_VALUE
DELETE_SYMBOL MAKE_COMPONENT_SUSPENDED SHOW_VALUE
ENTER_SYMBOL MAP STEP_WITH_OPTIONS
EVALUATE_FUNCTIONS POST TABULATE
EXIT READ_WORKSPACES
POLY:Hit RETURN to continue
POLY: @@ Some basic information is given by the INFORMATION command
POLY: @@ Look at TCEX-01 for more details.
POLY: info
... the command in full is INFORMATION
FILE SYSTEM ERROR 37
*** ERROR 1717 IN MLOPEN: FILE DOES NOT EXIST: c:\jenkins\workspace\dev_pipeline\generate_console_examples/unite/distribution\help\poly3.hlp
POLY: ?
... the command in full is HELP
ADD_INITIAL_EQUILIBRIUM GOTO_MODULE REINITIATE_MODULE
ADVANCED_OPTIONS HELP SAVE_WORKSPACES
AMEND_STORED_EQUILIBRIA INFORMATION SELECT_EQUILIBRIUM
BACK LIST_AXIS_VARIABLE SET_ALL_START_VALUES
CHANGE_STATUS LIST_CONDITIONS SET_AXIS_VARIABLE
COMPUTE_EQUILIBRIUM LIST_EQUILIBRIUM SET_CONDITION
COMPUTE_TRANSITION LIST_INITIAL_EQUILIBRIA SET_INPUT_AMOUNTS
CREATE_NEW_EQUILIBRIUM LIST_STATUS SET_INTERACTIVE
DEFINE_COMPONENTS LIST_SYMBOLS SET_NUMERICAL_LIMITS
DEFINE_DIAGRAM LOAD_INITIAL_EQUILIBRIUM SET_REFERENCE_STATE
DEFINE_MATERIAL MACRO_FILE_OPEN SET_START_CONSTITUTION
DELETE_INITIAL_EQUILIB MAKE_COMPONENT_ENTERED SET_START_VALUE
DELETE_SYMBOL MAKE_COMPONENT_SUSPENDED SHOW_VALUE
ENTER_SYMBOL MAP STEP_WITH_OPTIONS
EVALUATE_FUNCTIONS POST TABULATE
EXIT READ_WORKSPACES
POLY:
POLY:Hit RETURN to continue
POLY: @@ Now set the conditions i.e. the temperature, pressure and
POLY: @@ composition. We are interested in the situation at the
POLY: @@ outflow of steel
POLY:
POLY: s-c t=1800,p=101325,n=1
... the command in full is SET_CONDITION
POLY: @@ As conditions you can specify that the steel should have
POLY: @@ 18 weight percent of Cr, 0.1 w/o Mn and 0.4 w/o Si
POLY: @@ (Note that the overall amount of Cr and Mn is not specified).
POLY:
POLY: s-c w(mn)=.001,w(cr)=.18,w(si)=.004
... the command in full is SET_CONDITION
POLY: @@ The amount of Al is very small, assume 4 ppm
POLY: s-c w(al)=4e-6
... the command in full is SET_CONDITION
POLY: @@ We will later assume that the oxygen potential is determined
POLY: @@ by the equilibrium with liquid slag but initially we assume
POLY: @@ there is 50 ppm O
POLY:
POLY: s-c w(o)=5e-5
... the command in full is SET_CONDITION
POLY: l-c
... the command in full is LIST_CONDITIONS
T=1800, P=101325, N=1, W(MN)=1E-3, W(CR)=0.18, W(SI)=4E-3, W(AL)=4E-6,
W(O)=5E-5
DEGREES OF FREEDOM 0
POLY:Hit RETURN to continue
POLY: @@ Check what phases there are
POLY: l-st p
... the command in full is LIST_STATUS
*** STATUS FOR ALL PHASES
PHASE STATUS DRIVING FORCE MOLES
ZRTIO4_BETA ENTERED 0.000000E+00 0.000000E+00
ZRO2_TETR ENTERED 0.000000E+00 0.000000E+00
ZRO2_MONO ENTERED 0.000000E+00 0.000000E+00
WOLLASTONITE ENTERED 0.000000E+00 0.000000E+00
V3O5_HT ENTERED 0.000000E+00 0.000000E+00
TRIDYMITE ENTERED 0.000000E+00 0.000000E+00
SPINEL ENTERED 0.000000E+00 0.000000E+00
SILLIMANITE ENTERED 0.000000E+00 0.000000E+00
RUTILE ENTERED 0.000000E+00 0.000000E+00
RHODONITE ENTERED 0.000000E+00 0.000000E+00
QUARTZ ENTERED 0.000000E+00 0.000000E+00
PSEUDO_BROOKITE ENTERED 0.000000E+00 0.000000E+00
PROTO_PYROXENE ENTERED 0.000000E+00 0.000000E+00
ORTHO_PYROXENE ENTERED 0.000000E+00 0.000000E+00
OLIVINE ENTERED 0.000000E+00 0.000000E+00
NIMNO3 ENTERED 0.000000E+00 0.000000E+00
NAFEO2_G ENTERED 0.000000E+00 0.000000E+00
NAFEO2_B ENTERED 0.000000E+00 0.000000E+00
NAALO2_D ENTERED 0.000000E+00 0.000000E+00
MULLITE ENTERED 0.000000E+00 0.000000E+00
MALINKOITE ENTERED 0.000000E+00 0.000000E+00
M4O7 ENTERED 0.000000E+00 0.000000E+00
M2O3H ENTERED 0.000000E+00 0.000000E+00
M2O3C ENTERED 0.000000E+00 0.000000E+00
M2O3B ENTERED 0.000000E+00 0.000000E+00
KYANITE ENTERED 0.000000E+00 0.000000E+00
KAPPA_E21 ENTERED 0.000000E+00 0.000000E+00
K2MGSIO4_LT ENTERED 0.000000E+00 0.000000E+00
K2MGSIO4_HT ENTERED 0.000000E+00 0.000000E+00
HCP_A3 ENTERED 0.000000E+00 0.000000E+00
HALITE ENTERED 0.000000E+00 0.000000E+00
GARNET ENTERED 0.000000E+00 0.000000E+00
FLUORITE ENTERED 0.000000E+00 0.000000E+00
FE4N_LP1 ENTERED 0.000000E+00 0.000000E+00
FCC_A1 ENTERED 0.000000E+00 0.000000E+00
DIAMOND_FCC_A4 ENTERED 0.000000E+00 0.000000E+00
DHCP ENTERED 0.000000E+00 0.000000E+00
CUB_A13 ENTERED 0.000000E+00 0.000000E+00
CRNBO4 ENTERED 0.000000E+00 0.000000E+00
CRISTOBALITE ENTERED 0.000000E+00 0.000000E+00
CORUNDUM ENTERED 0.000000E+00 0.000000E+00
CORDIERITE ENTERED 0.000000E+00 0.000000E+00
COLUMBITE ENTERED 0.000000E+00 0.000000E+00
CLINO_PYROXENE ENTERED 0.000000E+00 0.000000E+00
CBCC_A12 ENTERED 0.000000E+00 0.000000E+00
CARNEGIEITE_B ENTERED 0.000000E+00 0.000000E+00
CARNEGIEITE_A ENTERED 0.000000E+00 0.000000E+00
CAF2_S2 ENTERED 0.000000E+00 0.000000E+00
 CAF2_S1 ENTERED 0.000000E+00 0.000000E+00
BCC_A2 ENTERED 0.000000E+00 0.000000E+00
ANDALUSITE ENTERED 0.000000E+00 0.000000E+00
ALPO4_S3 ENTERED 0.000000E+00 0.000000E+00
ALPO4_S2 ENTERED 0.000000E+00 0.000000E+00
ALPO4_S1 ENTERED 0.000000E+00 0.000000E+00
ALPHA_SPINEL ENTERED 0.000000E+00 0.000000E+00
AF ENTERED 0.000000E+00 0.000000E+00
IONIC_LIQ#3 ENTERED 0.000000E+00 0.000000E+00
IONIC_LIQ#2 ENTERED 0.000000E+00 0.000000E+00
IONIC_LIQ#1 ENTERED 0.000000E+00 0.000000E+00
GAS ENTERED 0.000000E+00 0.000000E+00
POLY: @@ Start by assuming all other phases except Metallic liquid are suspended
POLY: @@ In TCOX13 the liquid metal and Liquid slag(s) are modelled as the same phase
POLY: @@IONIC_LIQ, were miscibility gap(s) are separating the Liquid Metal
POLY: @@ and Liquid slag(s). By default IONIC_LIQ#1 is Liquid metals and
POLY: @@ IONIC_LIQ#2... are liquid slag(s).
POLY: @@ In order to secure that only Liquid metal is stable in the calculation
POLY: @@ we first need to turn Global minimization off.
POLY: advance glob n n
... the command in full is ADVANCED_OPTIONS
Settings for global minimization:
POLY:
POLY: ch-st p *=sus
... the command in full is CHANGE_STATUS
POLY: ch-st p Ionic_Liq#1=ent 0
... the command in full is CHANGE_STATUS
POLY: l-c
... the command in full is LIST_CONDITIONS
T=1800, P=101325, N=1, W(MN)=1E-3, W(CR)=0.18, W(SI)=4E-3, W(AL)=4E-6,
W(O)=5E-5
DEGREES OF FREEDOM 0
POLY:Hit RETURN to continue
POLY: @@ The degree of freedom is zero and we can make a calculation.
POLY: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Global equilibrium calculation turned off, you can turn it on with
ADVANCED_OPTIONS GLOBAL_MINIMIZATION Y,,,,,,,,
*** ERROR 1611 IN QTHISS: TOO MANY ITERATIONS
Give the command INFO TROUBLE for help
POLY:
POLY: @@ The calculation failed and
POLY: @@ we need to change the start values for the phase in order
POLY: @@ to find equilibrium.
POLY: @@ The metallic elements can be set as the alloy composition and the
POLY: @@ Oxide constituents should be low (Loq amount of slag formers).
POLY: s-a-s n
... the command in full is SET_ALL_START_VALUES
Should IONIC_LIQ#1 be stable? /N/: y
Major constituent(s) /*/: Fe
No such constituent
Y(IONIC_LIQ#1,AL+3) /1/: 8e-6
Y(IONIC_LIQ#1,CR+2) /1/: .18
Y(IONIC_LIQ#1,FE+2) /1/: .8
Y(IONIC_LIQ#1,MN+2) /1/: 4e-3
Y(IONIC_LIQ#1,SI+4) /1/: 4e-3
Y(IONIC_LIQ#1,ALO2-1#2) /1/: 1e-8
Y(IONIC_LIQ#1,O-2#2) /1/: 5e-5
Y(IONIC_LIQ#1,SIO4-4#2) /1/: 1e-8
Y(IONIC_LIQ#1,VA#2) /1/: .99
Y(IONIC_LIQ#1,CRO3/2#2) /1/: 1e-8
Y(IONIC_LIQ#1,FEO3/2#2) /1/: 1e-8
Y(IONIC_LIQ#1,MNO3/2#2) /1/: 1e-8
Y(IONIC_LIQ#1,SIO2#2) /1/: 1e-8
POLY:
POLY: @@ Now we can calculate equilibrium again
POLY:
POLY: c-e
... the command in full is COMPUTE_EQUILIBRIUM
16 ITS, CPU TIME USED 1 SECONDS
POLY:
POLY: @@ Now set the suspended phases as dormant and keep Metalic liquid entered.
POLY:
POLY: c-st p *s=d
... the command in full is CHANGE_STATUS
POLY:
POLY:
POLY: c-e
... the command in full is COMPUTE_EQUILIBRIUM
18 ITS, CPU TIME USED 5 SECONDS
POLY: l-st p
... the command in full is LIST_STATUS
*** STATUS FOR ALL PHASES
PHASE STATUS DRIVING FORCE MOLES
IONIC_LIQ#1 ENTERED 0.000000E+00 1.000000E+00
PSEUDO_BROOKITE DORMANT 3.415359E+00
MULLITE DORMANT 2.482896E+00
SPINEL DORMANT 9.316834E-02
M2O3C DORMANT -1.836644E-01
CORUNDUM DORMANT -1.898450E-01
SILLIMANITE DORMANT -3.123170E-01
ANDALUSITE DORMANT -3.305096E-01
KYANITE DORMANT -4.137814E-01
M2O3B DORMANT -4.219409E-01
FE4N_LP1 DORMANT -4.256096E-01
CUB_A13 DORMANT -4.655151E-01
IONIC_LIQ#3 DORMANT -4.736338E-01
IONIC_LIQ#2 DORMANT -4.736338E-01
DORMANT PHASES WITH DRIVING FORCE LESS THAN -5.348030E-01
CORDIERITE CBCC_A12 HALITE CRISTOBALITE TRIDYMITE GARNET QUARTZ ALPHA_SPINEL
CARNEGIEITE_B CARNEGIEITE_A K2MGSIO4_LT K2MGSIO4_HT MALINKOITE CRNBO4
PROTO_PYROXENE OLIVINE NAALO2_D RHODONITE WOLLASTONITE NAFEO2_G NAFEO2_B
ZRTIO4_BETA HCP_A3 ALPO4_S3 ALPO4_S2 FCC_A1 ALPO4_S1 FLUORITE ORTHO_PYROXENE
CLINO_PYROXENE V3O5_HT ZRO2_TETR ZRO2_MONO AF RUTILE M4O7 KAPPA_E21 BCC_A2
COLUMBITE CAF2_S2 CAF2_S1 NIMNO3 M2O3H GAS DIAMOND_FCC_A4 DHCP _
POLY:Hit RETURN to continue
POLY: @@ If the stable phases do not change in 12 iterations the program
POLY: @@ terminates even if the program has not calculated the correct
POLY: @@ driving forces for the metastable phases.
POLY: @@ You can change this with the command SET-NUMERICAL-LIMITS
POLY: @@ Use this command to change the lowest value of a fraction variable.
POLY:
POLY: s-n-l 500 1E-6 1E-12 n
 ... the command in full is SET_NUMERICAL_LIMITS
LIMITATIONS of the present version of Thermo-Calc
Max number of elements : 80
Max number of species :5000
Max number of sublattices in a phase : 10
Max number of constituents in a phase: : 200
Max number of constituents in an ideal phase :5000
POLY:Hit RETURN to continue
POLY: @@ Calculate again
POLY: c-e
... the command in full is COMPUTE_EQUILIBRIUM
65 ITS, CPU TIME USED 1 SECONDS
POLY: l-st p
... the command in full is LIST_STATUS
*** STATUS FOR ALL PHASES
PHASE STATUS DRIVING FORCE MOLES
IONIC_LIQ#1 ENTERED 0.000000E+00 1.000000E+00
BCC_A2 DORMANT -6.736046E-03
CORUNDUM DORMANT -1.202849E-02
FCC_A1 DORMANT -3.396264E-02
SPINEL DORMANT -1.086331E-01
MULLITE DORMANT -1.351453E-01
IONIC_LIQ#3 DORMANT -1.974908E-01
IONIC_LIQ#2 DORMANT -1.974908E-01
HCP_A3 DORMANT -3.040706E-01
SILLIMANITE DORMANT -3.123170E-01
ANDALUSITE DORMANT -3.305096E-01
DORMANT PHASES WITH DRIVING FORCE LESS THAN -3.633275E-01
CUB_A13 PSEUDO_BROOKITE KYANITE CBCC_A12 M2O3C FE4N_LP1 M2O3B CORDIERITE
ALPHA_SPINEL HALITE CRISTOBALITE TRIDYMITE GARNET QUARTZ CARNEGIEITE_B
CARNEGIEITE_A K2MGSIO4_LT K2MGSIO4_HT MALINKOITE CRNBO4 PROTO_PYROXENE
OLIVINE NAALO2_D RHODONITE WOLLASTONITE NAFEO2_G NAFEO2_B ZRTIO4_BETA
FLUORITE ZRO2_TETR ALPO4_S3 ALPO4_S2 ALPO4_S1 ORTHO_PYROXENE CLINO_PYROXENE
V3O5_HT RUTILE ZRO2_MONO AF M4O7 KAPPA_E21 COLUMBITE CAF2_S2 CAF2_S1 NIMNO3
M2O3H GAS DIAMOND_FCC_A4 DHCP O
POLY:Hit RETURN to continue
POLY: @@ The driving forces are quite stable.
POLY: @@ Now set the slag phase to stable and let the program
POLY: @@ adjust the amount of oxygen to make it stable
POLY:
POLY: c-st p Ionic_Liq#2=fix 0
... the command in full is CHANGE_STATUS
POLY: s-c w(o)
... the command in full is SET_CONDITION
Value /5.000000273E-05/: none
POLY: l-c
... the command in full is LIST_CONDITIONS
T=1800, P=101325, N=1, W(MN)=1E-3, W(CR)=0.18, W(SI)=4E-3, W(AL)=4E-6
FIXED PHASES
IONIC_LIQ#2=0
DEGREES OF FREEDOM 0
POLY: c-e
... the command in full is COMPUTE_EQUILIBRIUM
12 ITS, CPU TIME USED 0 SECONDS
POLY: l-e
... the command in full is LIST_EQUILIBRIUM
OUTPUT TO SCREEN OR FILE /SCREEN/:
Options /VWCS/:
Output from POLY-3, equilibrium = 1, label A0 , database: TCOX13
Conditions:
T=1800, P=101325, N=1, W(MN)=1E-3, W(CR)=0.18, W(SI)=4E-3, W(AL)=4E-6
FIXED PHASES
IONIC_LIQ#2=0
DEGREES OF FREEDOM 0
Temperature 1800.00 K ( 1526.85 C), Pressure 1.013250E+05
Number of moles of components 1.00000E+00, Mass in grams 5.48875E+01
Total Gibbs energy -1.12448E+05, Enthalpy 6.88237E+04, Volume 8.01468E-06
Component Moles W-Fraction Activity Potential Ref.stat
AL 8.1369E-06 4.0000E-06 3.0008E-10 -3.2816E+05 SER
CR 1.9001E-01 1.8000E-01 4.9679E-04 -1.1385E+05 SER
FE 8.0092E-01 8.1493E-01 6.2391E-04 -1.1044E+05 SER
MN 9.9908E-04 1.0000E-03 3.3922E-07 -2.2294E+05 SER
O 2.4114E-04 7.0288E-05 3.5414E-13 -4.2907E+05 SER
SI 7.8173E-03 4.0000E-03 2.9075E-08 -2.5971E+05 SER
IONIC_LIQ#1 Status ENTERED Driving force 0.0000E+00
Moles 1.0000E+00, Mass 5.4887E+01, Volume fraction 1.0000E+00 Mass fractions:
FE 8.14926E-01 SI 4.00000E-03 O 7.02882E-05
CR 1.80000E-01 MN 1.00000E-03 AL 4.00000E-06
IONIC_LIQ#2 Status FIXED Driving force 0.0000E+00
Moles 0.0000E+00, Mass 0.0000E+00, Volume fraction 0.0000E+00 Mass fractions:
O 4.30413E-01 CR 1.16242E-01 MN 3.20913E-02
AL 3.14573E-01 SI 8.52728E-02 FE 2.14072E-02
CORUNDUM Status DORMANT Driving force 1.7609E-01
Moles 0.0000E+00, Mass 0.0000E+00, Volume fraction 0.0000E+00 Mass fractions:
AL 4.90617E-01 CR 4.99519E-02 MN 9.56016E-07
O 4.59425E-01 FE 4.88863E-06 SI 0.00000E+00
MULLITE Status DORMANT Driving force 5.8222E-02
Moles 0.0000E+00, Mass 0.0000E+00, Volume fraction 0.0000E+00 Mass fractions:
O 4.82648E-01 SI 1.12314E-01 FE 1.07093E-07
AL 3.92032E-01 CR 1.30057E-02 MN 0.00000E+00
SPINEL Status DORMANT Driving force 7.9096E-02
Moles 0.0000E+00, Mass 0.0000E+00, Volume fraction 0.0000E+00 Mass fractions:
AL 4.83690E-01 CR 4.50640E-02 MN 6.67611E-03
O 4.55474E-01 FE 9.09583E-03 SI 0.00000E+00
POLY:Hit RETURN to continue
POLY: @@ List the status of the phases.
POLY: l-st p
... the command in full is LIST_STATUS
*** STATUS FOR ALL PHASES
PHASE STATUS DRIVING FORCE MOLES
IONIC_LIQ#2 FIXED 0.000000E+00 0.000000E+00
IONIC_LIQ#1 ENTERED 0.000000E+00 1.000000E+00
CORUNDUM DORMANT 1.760860E-01
SPINEL DORMANT 7.909554E-02
MULLITE DORMANT 5.822201E-02
IONIC_LIQ#3 DORMANT -7.293661E-15
BCC_A2 DORMANT -6.798103E-03
 FCC_A1 DORMANT -3.401624E-02
SILLIMANITE DORMANT -1.161407E-01
ANDALUSITE DORMANT -1.343334E-01
PSEUDO_BROOKITE DORMANT -2.127232E-01
KYANITE DORMANT -2.176052E-01
M2O3C DORMANT -2.304962E-01
M2O3B DORMANT -3.009092E-01
HCP_A3 DORMANT -3.041529E-01
DORMANT PHASES WITH DRIVING FORCE LESS THAN -3.398449E-01
CORDIERITE CUB_A13 CBCC_A12 FE4N_LP1 HALITE ALPHA_SPINEL CRISTOBALITE
TRIDYMITE QUARTZ GARNET CARNEGIEITE_B CARNEGIEITE_A K2MGSIO4_LT K2MGSIO4_HT
MALINKOITE CRNBO4 PROTO_PYROXENE OLIVINE NAALO2_D RHODONITE WOLLASTONITE
NAFEO2_G NAFEO2_B ZRTIO4_BETA FLUORITE ZRO2_TETR ALPO4_S3 ALPO4_S2 ALPO4_S1
ORTHO_PYROXENE CLINO_PYROXENE V3O5_HT RUTILE ZRO2_MONO AF M4O7 KAPPA_E21
COLUMBITE CAF2_S2 CAF2_S1 NIMNO3 M2O3H GAS DIAMOND_FCC_A4 DHCP K
POLY:Hit RETURN to continue
POLY: @@ Note that mullite, corundum and spinel are stable.
POLY: @@ All Al-rich oxides.
POLY: @@ The amount of Al is probably too high, set it
POLY: @@ to 1/4 of the initial value
POLY:
POLY: s-c w(al)=1e-6
... the command in full is SET_CONDITION
POLY: c-e
... the command in full is COMPUTE_EQUILIBRIUM
42 ITS, CPU TIME USED 1 SECONDS
POLY: l-st p
... the command in full is LIST_STATUS
*** STATUS FOR ALL PHASES
PHASE STATUS DRIVING FORCE MOLES
IONIC_LIQ#2 FIXED 0.000000E+00 0.000000E+00
IONIC_LIQ#1 ENTERED 0.000000E+00 1.000000E+00
IONIC_LIQ#3 DORMANT 1.683761E-14
BCC_A2 DORMANT -6.924146E-03
FCC_A1 DORMANT -3.412641E-02
CORUNDUM DORMANT -3.485769E-02
SPINEL DORMANT -5.836783E-02
MULLITE DORMANT -6.498640E-02
SILLIMANITE DORMANT -1.986305E-01
ANDALUSITE DORMANT -2.168231E-01
CRISTOBALITE DORMANT -2.555783E-01
TRIDYMITE DORMANT -2.559763E-01
CORDIERITE DORMANT -2.684734E-01
DORMANT PHASES WITH DRIVING FORCE LESS THAN -2.787991E-01
QUARTZ PSEUDO_BROOKITE KYANITE HCP_A3 CARNEGIEITE_B CARNEGIEITE_A CUB_A13
K2MGSIO4_LT M2O3C HALITE K2MGSIO4_HT MALINKOITE CBCC_A12 FE4N_LP1 GARNET
ALPHA_SPINEL CRNBO4 PROTO_PYROXENE NAALO2_D OLIVINE M2O3B RHODONITE
WOLLASTONITE NAFEO2_G NAFEO2_B ALPO4_S3 ALPO4_S2 ALPO4_S1 ORTHO_PYROXENE
CLINO_PYROXENE FLUORITE V3O5_HT ZRO2_TETR ZRTIO4_BETA ZRO2_MONO AF RUTILE
M4O7 KAPPA_E21 COLUMBITE CAF2_S2 CAF2_S1 NIMNO3 M2O3H GAS DIAMOND_FCC_A4 DHCP
POLY: @@ Now the Al-oxide phases are not stable.
POLY: l-e,,,
... the command in full is LIST_EQUILIBRIUM
Output from POLY-3, equilibrium = 1, label A0 , database: TCOX13
Conditions:
T=1800, P=101325, N=1, W(MN)=1E-3, W(CR)=0.18, W(SI)=4E-3, W(AL)=1E-6
FIXED PHASES
IONIC_LIQ#2=0
DEGREES OF FREEDOM 0
Temperature 1800.00 K ( 1526.85 C), Pressure 1.013250E+05
Number of moles of components 1.00000E+00, Mass in grams 5.48821E+01
Total Gibbs energy -1.12492E+05, Enthalpy 6.87930E+04, Volume 8.01449E-06
Component Moles W-Fraction Activity Potential Ref.stat
AL 2.0340E-06 1.0000E-06 7.4801E-11 -3.4895E+05 SER
CR 1.8999E-01 1.8000E-01 4.9646E-04 -1.1386E+05 SER
FE 8.0081E-01 8.1489E-01 6.2391E-04 -1.1044E+05 SER
MN 9.9898E-04 1.0000E-03 3.3903E-07 -2.2295E+05 SER
O 3.8382E-04 1.1189E-04 5.4091E-13 -4.2273E+05 SER
SI 7.8166E-03 4.0000E-03 2.9092E-08 -2.5970E+05 SER
IONIC_LIQ#1 Status ENTERED Driving force 0.0000E+00
Moles 1.0000E+00, Mass 5.4882E+01, Volume fraction 1.0000E+00 Mass fractions:
FE 8.14887E-01 SI 4.00000E-03 O 1.11891E-04
CR 1.80000E-01 MN 1.00000E-03 AL 1.00000E-06
IONIC_LIQ#2 Status FIXED Driving force 0.0000E+00
Moles 0.0000E+00, Mass 0.0000E+00, Volume fraction 0.0000E+00 Mass fractions:
O 4.11908E-01 SI 1.75856E-01 MN 4.99086E-02
CR 2.01791E-01 AL 1.43088E-01 FE 1.74489E-02
IONIC_LIQ#3 Status DORMANT Driving force 1.6838E-14
Moles 0.0000E+00, Mass 0.0000E+00, Volume fraction 0.0000E+00 Mass fractions:
O 4.11908E-01 SI 1.75856E-01 MN 4.99086E-02
CR 2.01791E-01 AL 1.43088E-01 FE 1.74489E-02
POLY:Hit RETURN to continue
POLY: @@ We assume that this describes the situation at 18 w/o Cr. Some
POLY: @@ liquid slag that later will form mainly SiO2-Al2O3-MnO is present.
POLY: @@ Now increase the Cr-content to 25 w/o
POLY:
POLY: s-c w(cr)=.25
... the command in full is SET_CONDITION
POLY: c-e
... the command in full is COMPUTE_EQUILIBRIUM
13 ITS, CPU TIME USED 1 SECONDS
POLY: l-e,,,,
... the command in full is LIST_EQUILIBRIUM
Output from POLY-3, equilibrium = 1, label A0 , database: TCOX13
Conditions:
T=1800, P=101325, N=1, W(MN)=1E-3, W(CR)=0.25, W(SI)=4E-3, W(AL)=1E-6
FIXED PHASES
IONIC_LIQ#2=0
DEGREES OF FREEDOM 0
Temperature 1800.00 K ( 1526.85 C), Pressure 1.013250E+05
Number of moles of components 1.00000E+00, Mass in grams 5.45982E+01
Total Gibbs energy -1.12536E+05, Enthalpy 6.82543E+04, Volume 8.03374E-06
Component Moles W-Fraction Activity Potential Ref.stat
AL 2.0235E-06 1.0000E-06 7.7144E-11 -3.4849E+05 SER
CR 2.6251E-01 2.5000E-01 6.9327E-04 -1.0886E+05 SER
FE 7.2819E-01 7.4484E-01 5.6596E-04 -1.1190E+05 SER
 MN 9.9381E-04 1.0000E-03 3.6764E-07 -2.2174E+05 SER
O 5.2773E-04 1.5464E-04 5.1194E-13 -4.2355E+05 SER
SI 7.7761E-03 4.0000E-03 2.7195E-08 -2.6071E+05 SER
IONIC_LIQ#1 Status ENTERED Driving force 0.0000E+00
Moles 1.0000E+00, Mass 5.4598E+01, Volume fraction 1.0000E+00 Mass fractions:
FE 7.44844E-01 SI 4.00000E-03 O 1.54642E-04
CR 2.50000E-01 MN 1.00000E-03 AL 1.00000E-06
IONIC_LIQ#2 Status FIXED Driving force 0.0000E+00
Moles 0.0000E+00, Mass 0.0000E+00, Volume fraction 0.0000E+00 Mass fractions:
O 3.82867E-01 SI 1.45007E-01 MN 4.34163E-02
CR 2.93640E-01 AL 1.17878E-01 FE 1.71911E-02
CORUNDUM Status DORMANT Driving force 1.8256E-02
Moles 0.0000E+00, Mass 0.0000E+00, Volume fraction 0.0000E+00 Mass fractions:
CR 5.32252E-01 AL 1.17487E-01 MN 3.45291E-06
O 3.50186E-01 FE 7.11812E-05 SI 0.00000E+00
POLY:Hit RETURN to continue
POLY: @@ Now Cr2O3 (CORUNDUM) would like to be stable. The simplest correction is to modify
POLY: @@ the composition of the steel in order to decrease the oxygen potential.
POLY: @@ For example the Mn or Si content could be changed.
POLY: @@ In order to determine which of these has the largest influence
POLY: @@ on the oxygen potential, calculate this by the partial derivative
POLY: @@ of the oxygen activity w.r.t. the Mn and Si content.
POLY:
POLY: s-ref-s o gas
... the command in full is SET_REFERENCE_STATE
Temperature /*/:
Pressure /1E5/:
POLY: show acr(o)
... the command in full is SHOW_VALUE
ACR(O)=7.4486595E-7
POLY: show acr(o).w(mn)
... the command in full is SHOW_VALUE
ACR(O).W(MN)=-2.3897642E-5
POLY: show acr(o).w(si)
... the command in full is SHOW_VALUE
ACR(O).W(SI)=-4.635574E-5
POLY:
POLY: @@ The value is largest for Si and thus the smallest change is necessary
POLY: @@ for that. Instead of modifying this content in steps one may
POLY: @@ specify that the Cr2O3 phase should be on its limit of stability, i.e.
POLY: @@ use the command FIX with zero amount and calculate the change
POLY: @@ in composition.
POLY:Hit RETURN to continue
POLY:
POLY: c-s p CORUNDUM=fix 0
... the command in full is CHANGE_STATUS
POLY: l-c
... the command in full is LIST_CONDITIONS
T=1800, P=101325, N=1, W(MN)=1E-3, W(CR)=0.25, W(SI)=4E-3, W(AL)=1E-6
FIXED PHASES
IONIC_LIQ#2=0 CORUNDUM=0
DEGREES OF FREEDOM -1
POLY: s-c w(si)=none
... the command in full is SET_CONDITION
POLY: c-e
... the command in full is COMPUTE_EQUILIBRIUM
9 ITS, CPU TIME USED 0 SECONDS
POLY: l-e
... the command in full is LIST_EQUILIBRIUM
OUTPUT TO SCREEN OR FILE /SCREEN/:
Options /VWCS/:
Output from POLY-3, equilibrium = 1, label A0 , database: TCOX13
Conditions:
T=1800, P=101325, N=1, W(MN)=1E-3, W(CR)=0.25, W(AL)=1E-6
FIXED PHASES
IONIC_LIQ#2=0 CORUNDUM=0
DEGREES OF FREEDOM 0
Temperature 1800.00 K ( 1526.85 C), Pressure 1.013250E+05
Number of moles of components 1.00000E+00, Mass in grams 5.45711E+01
Total Gibbs energy -1.12681E+05, Enthalpy 6.81427E+04, Volume 8.03708E-06
Component Moles W-Fraction Activity Potential Ref.stat
AL 2.0225E-06 1.0000E-06 7.7895E-11 -3.4835E+05 SER
CR 2.6238E-01 2.5000E-01 6.9253E-04 -1.0888E+05 SER
FE 7.2732E-01 7.4432E-01 5.6530E-04 -1.1192E+05 SER
MN 9.9332E-04 1.0000E-03 3.6500E-07 -2.2185E+05 SER
O 5.0666E-04 1.4854E-04 7.2150E-07 -2.1165E+05 GAS
SI 8.8002E-03 4.5290E-03 3.1239E-08 -2.5864E+05 SER
IONIC_LIQ#1 Status ENTERED Driving force 0.0000E+00
Moles 1.0000E+00, Mass 5.4571E+01, Volume fraction 1.0000E+00 Mass fractions:
FE 7.44321E-01 SI 4.52903E-03 O 1.48541E-04
CR 2.50000E-01 MN 1.00000E-03 AL 1.00000E-06
IONIC_LIQ#2 Status FIXED Driving force 0.0000E+00
Moles 0.0000E+00, Mass 0.0000E+00, Volume fraction 0.0000E+00 Mass fractions:
O 3.87656E-01 SI 1.53760E-01 MN 4.27058E-02
CR 2.82387E-01 AL 1.17141E-01 FE 1.63509E-02
IONIC_LIQ#3 Status DORMANT Driving force 7.3342E-15
Moles 0.0000E+00, Mass 0.0000E+00, Volume fraction 0.0000E+00 Mass fractions:
O 3.87656E-01 SI 1.53760E-01 MN 4.27058E-02
CR 2.82387E-01 AL 1.17141E-01 FE 1.63509E-02
CORUNDUM Status FIXED Driving force 0.0000E+00
Moles 0.0000E+00, Mass 0.0000E+00, Volume fraction 0.0000E+00 Mass fractions:
CR 5.29411E-01 AL 1.19685E-01 MN 3.43000E-06
O 3.50830E-01 FE 7.09236E-05 SI 0.00000E+00
POLY:Hit RETURN to continue
POLY: @@ We can read the new Si content from this list but also
POLY: @@ directly show the value of a variable
POLY: sh w(si)
... the command in full is SHOW_VALUE
W(SI)=4.5290293E-3
POLY: @@ Increase the Si content to 0.46 w/o to avoid forming Cr2O3.
POLY: @@ Calculate also how much the Mn content must be changed
POLY: s-c w(si)=.0046
... the command in full is SET_CONDITION
POLY: s-c w(mn)=none
 ... the command in full is SET_CONDITION
POLY: c-e
... the command in full is COMPUTE_EQUILIBRIUM
9 ITS, CPU TIME USED 1 SECONDS
POLY: sh w(mn)
... the command in full is SHOW_VALUE
W(MN)=8.6971545E-4
POLY: @@ Check with Si content equal to .3. It should be consistent with
POLY: @@ the plot below, i.e. Mn content increase with decreasing Si content.
POLY: s-c w(si)=.003
... the command in full is SET_CONDITION
POLY: c-e
... the command in full is COMPUTE_EQUILIBRIUM
16 ITS, CPU TIME USED 0 SECONDS
POLY: sh w(mn)
... the command in full is SHOW_VALUE
W(MN)=4.3046217E-3
POLY:Hit RETURN to continue
POLY: @@ Plot how the Mn content varies when the Si content
POLY: @@ varies between 0.2 and 1 w/o.
POLY: s-a-v 1 w(si) 0.002 .01 0.0002
... the command in full is SET_AXIS_VARIABLE
POLY: save tcex10 y
... the command in full is SAVE_WORKSPACES
POLY: step normal
... the command in full is STEP_WITH_OPTIONS
No initial equilibrium, using default
Step will start from axis value 0.300000E-02
POLY has calculated initial equilibrium
Phase Region from 0.300000E-02 for:
IONIC_LIQ#1
IONIC_LIQ#2
CORUNDUM
QBSMER trying to find equilibrium at 5.0800000E-03
QBSMER trying to find equilibrium at 5.0800000E-03
QBSMER: Second global calculation
Calculated 14 equilibria
Sorry cannot continue 1717 55 1 5.0400000E-03
Phase Region from 0.300000E-02 for:
IONIC_LIQ#1
IONIC_LIQ#2
CORUNDUM
Terminating at 0.200000E-02
Calculated 8 equilibria
*** Buffer saved on file: c:\jenkins\workspace\dev_pipeline\generate_console_examples\examples\tcex10\tcex10.POLY3
POLY: post
POLY-3 POSTPROCESSOR VERSION 3.2
POST: s-d-a x w(si)
... the command in full is SET_DIAGRAM_AXIS
POST: s-d-a y w(mn)
... the command in full is SET_DIAGRAM_AXIS
POST: set-title example 10a
POST:
POST: SET_EXP_FILE_FORMAT 5
POST: MAKE c:\jenkins\workspace\dev_pipeline\generate_console_examples/unite/distribution\macroResult.exp Y
... the command in full is MAKE_EXPERIMENTAL_DATAFI
POST: SET_EXP_FILE_FORMAT 10
POST:
POST: plot
... the command in full is PLOT_DIAGRAM

POST:Hit RETURN to continue

POST: add .0025 .003 n
... the command in full is ADD_LABEL_TEXT
Text: LIQ+SLAG+CR2O3
Text size: /.36/:
POST: add .0035 .005 n
... the command in full is ADD_LABEL_TEXT
Text: LIQ+SLAG
Text size: /.36/:
POST: set-title example 10b
POST:
POST:
POST: SET_EXP_FILE_FORMAT 5
POST: MAKE c:\jenkins\workspace\dev_pipeline\generate_console_examples/unite/distribution\macroResult.exp Y
... the command in full is MAKE_EXPERIMENTAL_DATAFI
POST: SET_EXP_FILE_FORMAT 10
POST:
POST: plot
... the command in full is PLOT_DIAGRAM
POST:
POST:
POST:
POST: set-inter
... the command in full is SET_INTERACTIVE_MODE
POST:
tcex11

SYS:About

Thermo-Calc / DICTRA is software package for calculation of phase diagrams,

simulation of phase transformation kinetics and much more.

Copyright Foundation for Computational Thermodynamics,

Stockholm, Sweden

Software running on Windows 64-bit wordlength

Compiler: unknown compiler
License library version: 9.7.0.0036
Linked: Tue Oct 15 12:24:46 2024

SYS:SYS:MACRO
SYS: set-echo
SYS:
SYS: @@ Oxidation of Cu2S with an H2O/O2 gas mixture
SYS:
SYS: @@ This example demonstrates the oxidation of Cu2S
SYS: @@ with an H2O/O2 gas mixture. Thermo-Calc is used to find
SYS: @@ the optimum O/H ratio (i.e. oxygen potential) as certain
SYS: @@ oxygen potential values can desulphurize Cu2S without
SYS: @@ forming copper oxides.
SYS:
SYS: @@ In Thermo-Calc, the problem reduces to perform equilibria
SYS: @@ calculations in a Cu-S-H-O system. The amounts of the
SYS: @@ components should be kept to correct ratio corresponding
SYS: @@ to Cu2S and H2O using a command SET_INPUT_AMOUNTS in POLY3.
SYS:
SYS: @@ Initially, O/H = 0.5 is given. Optimum O/H ratio is
SYS: @@ calculated with the desired calculation conditions. For
SYS: @@ example, to simulate one phase disappearing, you can FIX
SYS: @@ the phase with zero amount.
SYS:
SYS: set-log ex11,,,
SYS: go da
... the command in full is GOTO_MODULE
14:45:22,442 [Thread-0] INFO LicenseManager: Initializing user: [email protected]
14:45:22,453 [Thread-0] INFO LicenseController: Running License Spring in DEV environment.
14:45:23,608 [Thread-0] INFO LicenseManager: There is an activated standalone license for [email protected] for TC-
Application
THERMODYNAMIC DATABASE module
Database folder:
C:\jenkins\workspace\dev_pipeline\generate_console_examples\databases\data
Current database: Steels/Fe-Alloys v11.0

VA /- DEFINED
DICTRA_FCC_A1 REJECTED
TDB_TCFE11: sw
... the command in full is SWITCH_DATABASE
Use one of these databases

TCFE11 = Steels/Fe-Alloys v11.0

TCFE9 = Steels/Fe-Alloys v9.3
SSOL7 = SGTE Alloy Solutions v7.0
SSOL6 = SGTE Alloy Solutions v6.0
SSUB6 = SGTE Substances v6.0
TCOX13 = Metal Oxide Solutions v13.0
TCOX12 = Metal Oxide Solutions v12.0
TCOX11 = Metal Oxide Solutions v11.1
FEDEMO = Iron Demo Database v5.0
ALDEMO = Aluminum Demo Database v5.0
OXDEMO = Oxide Demo Database v5.0
SUBDEMO = Substance Demo Database v1.0
PAQ2 = Public Aqueous Solution (SIT) v2.5
PG35 = PG35 Binary Semi-Conductors v1.3
MALDEMO = Al-Alloys Mobility demo database v3.0
USER = User defined Database

DATABASE NAME /TCFE11/: user tcex11.tdb

Current database: User defined Database
This database does not support the DATABASE_INFORMATION command

VA /- DEFINED
14:45:24,342 [Thread-0] INFO TDBFileParser: USER_386616156_19, number of lines read: 547
14:45:24,811 [Thread-0] INFO DatabaseUtils: Parsing of USER_386616156_19 completed in 546 ms
TDB_USER: def-sys cu s o h
... the command in full is DEFINE_SYSTEM
CU S O
H DEFINED
TDB_USER: l-sys
... the command in full is LIST_SYSTEM
ELEMENTS, SPECIES, PHASES OR CONSTITUENTS: /CONSTITUENT/:
GAS:G :CU CU1H1 CU1H1O1 CU1O1 CU1S1 CU2 CU2S1 H H1O1 H1O1S1_HSO
H1O1S1_SOH H1O2 H1S1 H2 H2O1 H2O1S1_H2SO H2O1S1_HSOH H2O2 H2O4S1 H2S1 H2S2
O O1S1 O1S2 O2 O2S1 O3 O3S1 S S2 S3 S4 S5 S6 S7 S8:
CU_S :CU:
CU2O_S :CU2O1:
CU2O_L :CU2O1:
CU2S_S1 :CU2S1:
CU2SO4 :CU2O4S1:
CU2SO5 :CU2O5S1:
CU2S_L :CU2S1:
CU2S_S2 :CU2S1:
CU2S_S3 :CU2S1:
CUO :CU1O1:
CUS_S :CU1S1:
CUSO4 :CU1O4S1:
CU_L :CU:
H2O2_L :H2O2:
H2O_L :H2O1:
H2SO4_L :H2O4S1:
SS :S:
S_L :S:
S_S2 :S:
TDB_USER:Hit RETURN to continue
TDB_USER: get
... the command in full is GET_DATA
14:45:25,036 [Thread-0] INFO JavaWrapper: *** Invoking Gibbs Energy System v6 ***
ELEMENTS .....
SPECIES ......
PHASES .......
PARAMETERS ...
FUNCTIONS ....
Use the command LIST_REFERENCES to see the list of references for assessed data
-OK-
TDB_USER: go p-3
... the command in full is GOTO_MODULE
14:45:25,317 [Thread-0] INFO StandaloneLicenseController: Checking out license for: Thermo-Calc
POLY version 3.32
POLY: ?
... the command in full is HELP
ADD_INITIAL_EQUILIBRIUM GOTO_MODULE REINITIATE_MODULE
ADVANCED_OPTIONS HELP SAVE_WORKSPACES
AMEND_STORED_EQUILIBRIA INFORMATION SELECT_EQUILIBRIUM
BACK LIST_AXIS_VARIABLE SET_ALL_START_VALUES
CHANGE_STATUS LIST_CONDITIONS SET_AXIS_VARIABLE
COMPUTE_EQUILIBRIUM LIST_EQUILIBRIUM SET_CONDITION
COMPUTE_TRANSITION LIST_INITIAL_EQUILIBRIA SET_INPUT_AMOUNTS
CREATE_NEW_EQUILIBRIUM LIST_STATUS SET_INTERACTIVE
DEFINE_COMPONENTS LIST_SYMBOLS SET_NUMERICAL_LIMITS
DEFINE_DIAGRAM LOAD_INITIAL_EQUILIBRIUM SET_REFERENCE_STATE
DEFINE_MATERIAL MACRO_FILE_OPEN SET_START_CONSTITUTION
DELETE_INITIAL_EQUILIB MAKE_COMPONENT_ENTERED SET_START_VALUE
DELETE_SYMBOL MAKE_COMPONENT_SUSPENDED SHOW_VALUE
ENTER_SYMBOL MAP STEP_WITH_OPTIONS
EVALUATE_FUNCTIONS POST TABULATE
EXIT READ_WORKSPACES
POLY: li-st
... the command in full is LIST_STATUS
Option /CPS/:
*** STATUS FOR ALL COMPONENTS
COMPONENT STATUS REF. STATE T(K) P(Pa)
VA ENTERED SER
CU ENTERED SER
H ENTERED SER
O ENTERED SER
S ENTERED SER
*** STATUS FOR ALL PHASES
PHASE STATUS DRIVING FORCE MOLES
S_S2 ENTERED 0.000000E+00 0.000000E+00
S_L ENTERED 0.000000E+00 0.000000E+00
SS ENTERED 0.000000E+00 0.000000E+00
H2SO4_L ENTERED 0.000000E+00 0.000000E+00
H2O_L ENTERED 0.000000E+00 0.000000E+00
H2O2_L ENTERED 0.000000E+00 0.000000E+00
CU_S ENTERED 0.000000E+00 0.000000E+00
CU_L ENTERED 0.000000E+00 0.000000E+00
CUS_S ENTERED 0.000000E+00 0.000000E+00
CUSO4 ENTERED 0.000000E+00 0.000000E+00
CUO ENTERED 0.000000E+00 0.000000E+00
CU2S_S3 ENTERED 0.000000E+00 0.000000E+00
CU2S_S2 ENTERED 0.000000E+00 0.000000E+00
CU2S_S1 ENTERED 0.000000E+00 0.000000E+00
CU2S_L ENTERED 0.000000E+00 0.000000E+00
CU2SO5 ENTERED 0.000000E+00 0.000000E+00
CU2SO4 ENTERED 0.000000E+00 0.000000E+00
CU2O_S ENTERED 0.000000E+00 0.000000E+00
CU2O_L ENTERED 0.000000E+00 0.000000E+00
GAS ENTERED 0.000000E+00 0.000000E+00
*** STATUS FOR ALL SPECIES
CU ENTERED H15O10.5S1 ENTERED O ENTERED
CU1H1 ENTERED H1O1 ENTERED O1S1 ENTERED
CU1H10O9S1 ENTERED H1O1S1_HSO ENTERED O1S2 ENTERED
CU1H1O1 ENTERED H1O1S1_SOH ENTERED O2 ENTERED
CU1H2O2 ENTERED H1O2 ENTERED O2S1 ENTERED
CU1H2O5S1 ENTERED H1S1 ENTERED O3 ENTERED
CU1H6O7S1 ENTERED H2 ENTERED O3S1 ENTERED
CU1O1 ENTERED H2O1 ENTERED S ENTERED
CU1O4S1 ENTERED H2O1S1_H2SO ENTERED S2 ENTERED
CU1S1 ENTERED H2O1S1_HSOH ENTERED S3 ENTERED
CU2 ENTERED H2O2 ENTERED S4 ENTERED
CU2O1 ENTERED H2O4S1 ENTERED S5 ENTERED
CU2O4S1 ENTERED H2S1 ENTERED S6 ENTERED
CU2O5S1 ENTERED H2S2 ENTERED S7 ENTERED
CU2S1 ENTERED H4O5S1 ENTERED S8 ENTERED
H ENTERED H6O6S1 ENTERED VA ENTERED
H10O8S1 ENTERED H8O7S1 ENTERED
POLY:
POLY:Hit RETURN to continue
POLY: @@ Assume initially that we have one mole of Cu2S and 50 moles water vapor
POLY: s-i-a n(cu2s1)=1,n(h2o1)=50
... the command in full is SET_INPUT_AMOUNTS
POLY: set-cond t=1400,p=101325
... the command in full is SET_CONDITION
POLY: l-c
... the command in full is LIST_CONDITIONS
N(CU)=2, N(S)=1, N(H)=100, N(O)=50, T=1400, P=101325
DEGREES OF FREEDOM 0
POLY: c-e
... the command in full is COMPUTE_EQUILIBRIUM
14:45:25,622 [Thread-0] INFO Database: Preparing system for use: USER_386616156_19
14:45:27,010 [Thread-0] INFO Phase: Preparing phase for use: GAS
Using global minimization procedure
14:45:27,598 [Thread-0] INFO Phase: Preparing phase for use: CU2O_L
14:45:27,922 [Thread-0] INFO Phase: Preparing phase for use: CU2O_S
14:45:28,232 [Thread-0] INFO Phase: Preparing phase for use: CU2SO4
14:45:28,571 [Thread-0] INFO Phase: Preparing phase for use: CU2SO5
14:45:28,855 [Thread-0] INFO Phase: Preparing phase for use: CU2S_L
14:45:29,120 [Thread-0] INFO Phase: Preparing phase for use: CU2S_S1
14:45:29,468 [Thread-0] INFO Phase: Preparing phase for use: CU2S_S2
14:45:29,755 [Thread-0] INFO Phase: Preparing phase for use: CU2S_S3
14:45:30,076 [Thread-0] INFO Phase: Preparing phase for use: CUO
14:45:30,334 [Thread-0] INFO Phase: Preparing phase for use: CUSO4
14:45:30,618 [Thread-0] INFO Phase: Preparing phase for use: CUS_S
14:45:30,974 [Thread-0] INFO Phase: Preparing phase for use: CU_L
14:45:31,321 [Thread-0] INFO Phase: Preparing phase for use: CU_S
14:45:31,598 [Thread-0] INFO Phase: Preparing phase for use: H2O2_L
14:45:31,844 [Thread-0] INFO Phase: Preparing phase for use: H2O_L
14:45:32,193 [Thread-0] INFO Phase: Preparing phase for use: H2SO4_L
14:45:32,434 [Thread-0] INFO Phase: Preparing phase for use: SS
14:45:32,706 [Thread-0] INFO Phase: Preparing phase for use: S_L
14:45:32,949 [Thread-0] INFO Phase: Preparing phase for use: S_S2
Calculated 685 grid points in 11 s
Found the set of lowest grid points in 0 s
Calculated POLY solution 0 s, total time 11 s
POLY: l-e
... the command in full is LIST_EQUILIBRIUM
OUTPUT TO SCREEN OR FILE /SCREEN/:
Options /VWCS/:
Output from POLY-3, equilibrium = 1, label A0 , database: USER
Conditions:
N(CU)=2, N(S)=1, N(H)=100, N(O)=50, T=1400, P=101325
DEGREES OF FREEDOM 0
Temperature 1400.00 K ( 1126.85 C), Pressure 1.013250E+05
Number of moles of components 1.53000E+02, Mass in grams 1.05989E+03
Total Gibbs energy -2.75931E+07, Enthalpy -9.82382E+06, Volume 5.76972E+00
Component Moles W-Fraction Activity Potential Ref.stat
CU 2.0000E+00 1.1991E-01 1.6098E-03 -7.4867E+04 SER
H 1.0000E+02 9.5095E-02 9.5714E-06 -1.3452E+05 SER
O 5.0000E+01 7.5475E-01 5.1729E-11 -2.7570E+05 SER
S 1.0000E+00 3.0248E-02 2.0746E-08 -2.0593E+05 SER
GAS Status ENTERED Driving force 0.0000E+00
Moles 1.5022E+02, Mass 9.0794E+02, Volume fraction 1.0000E+00 Mass fractions:
O 8.81060E-01 H 1.11009E-01 S 7.92556E-03 CU 5.01241E-06
Constitution:
H2O1 9.86660E-01 CU1H1O1 1.96753E-08 CU1O1 8.58177E-12
H2 8.86811E-03 O3S1 1.43507E-08 H2O2 5.46461E-12
O2S1 4.44169E-03 H2O1S1_HSOH 7.52014E-09 H2O1S1_H2SO 3.12748E-12
H2S1 2.10471E-05 S 4.30477E-09 H2O4S1 3.10120E-12
O1S1 5.63051E-06 O2 2.46248E-09 S3 1.29650E-12
CU 1.32327E-06 H1O1S1_SOH 1.77241E-09 H1O2 4.13438E-13
H1O1 1.00104E-06 CU1S1 1.23642E-09 S4 3.25596E-18
H 4.55656E-07 CU2 4.47851E-10 S5 1.21560E-21
H1S1 3.40802E-07 CU2S1 2.11636E-10 O3 1.70006E-22
S2 1.38936E-07 H2S2 1.77731E-10 S6 5.54892E-27
CU1H1 8.04525E-08 O 4.66615E-11 S8 1.00000E-30
O1S2 2.49875E-08 H1O1S1_HSO 3.35706E-11 S7 1.00000E-30
CU2S_S3 Status ENTERED Driving force 0.0000E+00
Moles 2.3266E+00, Mass 1.2343E+02, Volume fraction 0.0000E+00 Mass fractions:
CU 7.98557E-01 S 2.01443E-01 O 0.00000E+00 H 0.00000E+00
CU_L Status ENTERED Driving force 0.0000E+00
Moles 4.4883E-01, Mass 2.8522E+01, Volume fraction 0.0000E+00 Mass fractions:
CU 1.00000E+00 S 0.00000E+00 O 0.00000E+00 H 0.00000E+00
POLY:Hit RETURN to continue
POLY: @@ Now set the status of the diginite (CU2S_S3) to be fixed with
POLY: @@ zero amount. This means that this is reduced completely
POLY: c-s
... the command in full is CHANGE_STATUS
For phases, species or components? /PHASES/:
Phase name(s): cu2s_s3
Status: /ENTERED/: fix
Number of mole formula units /0/: 0
POLY: @@ There are now too many conditions. The gas must be allowed to vary
POLY: @@ in composition to find the correct oxygen potential
POLY: l-c
... the command in full is LIST_CONDITIONS
N(CU)=2, N(S)=1, N(H)=100, N(O)=50, T=1400, P=101325
FIXED PHASES
CU2S_S3=0
DEGREES OF FREEDOM -1
POLY:Hit RETURN to continue
POLY: set-c n(o)=none
... the command in full is SET_CONDITION
POLY: l-c
... the command in full is LIST_CONDITIONS
N(CU)=2, N(S)=1, N(H)=100, T=1400, P=101325
FIXED PHASES
CU2S_S3=0
DEGREES OF FREEDOM 0
POLY: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Normal POLY minimization, not global
Testing POLY result by global minimization procedure
10 ITS, CPU TIME USED 0 SECONDS
POLY: l-e
... the command in full is LIST_EQUILIBRIUM
OUTPUT TO SCREEN OR FILE /SCREEN/:
Options /VWCS/:
Output from POLY-3, equilibrium = 1, label A0 , database: USER
Conditions:
N(CU)=2, N(S)=1, N(H)=100, T=1400, P=101325
FIXED PHASES
CU2S_S3=0
DEGREES OF FREEDOM 0
Temperature 1400.00 K ( 1126.85 C), Pressure 1.013250E+05
Number of moles of components 1.54785E+02, Mass in grams 1.08845E+03
Total Gibbs energy -2.80759E+07, Enthalpy -1.00131E+07, Volume 5.85888E+00
Component Moles W-Fraction Activity Potential Ref.stat
CU 2.0000E+00 1.1676E-01 1.6098E-03 -7.4867E+04 SER
H 1.0000E+02 9.2600E-02 6.5700E-06 -1.3890E+05 SER
O 5.1785E+01 7.6118E-01 1.0863E-10 -2.6707E+05 SER
S 1.0000E+00 2.9455E-02 2.0746E-08 -2.0593E+05 SER
GAS Status ENTERED Driving force 0.0000E+00
Moles 1.5278E+02, Mass 9.6136E+02, Volume fraction 1.0000E+00 Mass fractions:
O 8.61805E-01 H 1.04841E-01 S 3.33486E-02 CU 4.75131E-06
Constitution:
H2O1 9.76211E-01 O1S2 5.24705E-08 H2O4S1 2.84109E-11
O2S1 1.95855E-02 CU1H1O1 2.83599E-08 CU1O1 1.80206E-11
H2 4.17844E-03 O2 1.08582E-08 H2O2 1.13535E-11
O1S1 1.18234E-05 H2O1S1_HSOH 7.44050E-09 H2O1S1_H2SO 3.09435E-12
H2S1 9.91688E-06 S 4.30477E-09 S3 1.29650E-12
H1O1 1.44290E-06 H1O1S1_SOH 2.55475E-09 H1O2 1.25138E-12
CU 1.32327E-06 CU1S1 1.23642E-09 S4 3.25596E-18
H 3.12773E-07 CU2 4.47851E-10 O3 1.57414E-21
H1S1 2.33934E-07 CU2S1 2.11636E-10 S5 1.21560E-21
S2 1.38936E-07 O 9.79832E-11 S6 5.54892E-27
O3S1 1.32878E-07 H2S2 8.37427E-11 S8 1.00000E-30
CU1H1 5.52244E-08 H1O1S1_HSO 4.83886E-11 S7 1.00000E-30
CU_L Status ENTERED Driving force 0.0000E+00
Moles 1.9999E+00, Mass 1.2709E+02, Volume fraction 0.0000E+00 Mass fractions:
CU 1.00000E+00 S 0.00000E+00 O 0.00000E+00 H 0.00000E+00
CU2S_S3 Status FIXED Driving force 0.0000E+00
Moles 0.0000E+00, Mass 0.0000E+00, Volume fraction 0.0000E+00 Mass fractions:
CU 7.98557E-01 S 2.01443E-01 O 0.00000E+00 H 0.00000E+00
POLY: sh n(*)
... the command in full is SHOW_VALUE
N(CU)=2, N(H)=100., N(O)=51.784749, N(S)=1.
POLY:Hit RETURN to continue
POLY: @@ If we have too much oxygen we may get some copper oxides,
POLY: @@ check which one is the closest to be stable
POLY: l-st p
... the command in full is LIST_STATUS
*** STATUS FOR ALL PHASES
PHASE STATUS DRIVING FORCE MOLES
CU2S_S3 FIXED 0.000000E+00 0.000000E+00
CU_L ENTERED 0.000000E+00 1.999928E+00
GAS ENTERED 0.000000E+00 1.527848E+02
CU2S_L ENTERED -3.931114E-04 0.000000E+00
CU2S_S2 ENTERED -3.309936E-02 0.000000E+00
CU_S ENTERED -3.549960E-02 0.000000E+00
CU2S_S1 ENTERED -3.332974E-01 0.000000E+00
CU2O_S ENTERED -1.086153E+00 0.000000E+00
CU2O_L ENTERED -1.231036E+00 0.000000E+00
H2O_L ENTERED -1.738865E+00 0.000000E+00
CUS_S ENTERED -3.173417E+00 0.000000E+00
CUO ENTERED -3.229722E+00 0.000000E+00
CU2SO4 ENTERED -3.322206E+00 0.000000E+00
ENTERED PHASES WITH DRIVING FORCE LESS THAN -3.797595E+00
CU2SO5 CUSO4 H2SO4_L H2O2_L S_L S_S2 SS
POLY: @@ Set Cu2O to fix with zero amount and remove the fix status of CU2S_S3
POLY: c-s p cu2o_s=fix 0
... the command in full is CHANGE_STATUS
POLY: c-s p cu2s_s3
... the command in full is CHANGE_STATUS
Status: /ENTERED/:
Start value, number of mole formula units /0/:
POLY: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Normal POLY minimization, not global
Testing POLY result by global minimization procedure
39 ITS, CPU TIME USED 0 SECONDS
POLY: l-e,,,
... the command in full is LIST_EQUILIBRIUM
Output from POLY-3, equilibrium = 1, label A0 , database: USER
Conditions:
N(CU)=2, N(S)=1, N(H)=100, T=1400, P=101325
FIXED PHASES
CU2O_S=0
DEGREES OF FREEDOM 0
Temperature 1400.00 K ( 1126.85 C), Pressure 1.013250E+05
Number of moles of components 1.54993E+02, Mass in grams 1.09178E+03
Total Gibbs energy -2.81294E+07, Enthalpy -1.00609E+07, Volume 5.85900E+00
Component Moles W-Fraction Activity Potential Ref.stat
CU 2.0000E+00 1.1641E-01 1.6098E-03 -7.4867E+04 SER
H 1.0000E+02 9.2317E-02 1.2909E-06 -1.5784E+05 SER
O 5.1993E+01 7.6191E-01 2.8253E-09 -2.2914E+05 SER
S 1.0000E+00 2.9365E-02 3.0696E-11 -2.8178E+05 SER
GAS Status ENTERED Driving force 0.0000E+00
Moles 1.5299E+02, Mass 9.6469E+02, Volume fraction 1.0000E+00 Mass fractions:
O 8.62282E-01 H 1.04479E-01 S 3.32335E-02 CU 4.97350E-06
Constitution:
H2O1 9.80215E-01 H2O4S1 7.42671E-10 H1O1S1_HSO 3.65881E-13
O2S1 1.96037E-02 H2S1 5.66454E-10 CU2S1 3.13135E-13
H2 1.61310E-04 CU1O1 4.68706E-10 S2 3.04157E-13
H1O1 7.37378E-06 CU2 4.47851E-10 H2O1S1_H2SO 4.59716E-15
O2 7.34547E-06 H2O2 2.96508E-10 O3 2.76971E-17
O3S1 3.45929E-06 H1O2 1.66331E-10 H2S2 7.07748E-18
CU 1.32327E-06 H1S1 6.80080E-11 S3 4.19951E-21
O1S1 4.55002E-07 H1O1S1_SOH 1.93172E-11 S4 1.56044E-29
CU1H1O1 1.44930E-07 H2O1S1_HSOH 1.10541E-11 S7 1.00000E-30
H 6.14543E-08 S 6.36932E-12 S5 1.00000E-30
CU1H1 1.08506E-08 O1S2 2.98765E-12 S6 1.00000E-30
O 2.54848E-09 CU1S1 1.82939E-12 S8 1.00000E-30
CU_L Status ENTERED Driving force 0.0000E+00
Moles 1.9999E+00, Mass 1.2709E+02, Volume fraction 0.0000E+00 Mass fractions:
CU 1.00000E+00 S 0.00000E+00 O 0.00000E+00 H 0.00000E+00
CU2O_S Status FIXED Driving force 0.0000E+00
Moles 0.0000E+00, Mass 0.0000E+00, Volume fraction 0.0000E+00 Mass fractions:
CU 8.88190E-01 O 1.11810E-01 S 0.00000E+00 H 0.00000E+00
POLY: show n(*)
... the command in full is SHOW_VALUE
N(CU)=2, N(H)=100., N(O)=51.992866, N(S)=1.
POLY:Hit RETURN to continue
POLY: @@ The ratio N(O) to N(H) should thus be between 0.5178 and 0.52
POLY: @@ in order to reduce all Cu2S and not forming any Cu2O
POLY: @@ Make a diagram showing this amount of phases
POLY: c-st p cu2o_s
... the command in full is CHANGE_STATUS
Status: /ENTERED/:
Start value, number of mole formula units /0/:
POLY: s-a-v 1 n(o)
... the command in full is SET_AXIS_VARIABLE
Min value /0/: 45
Max value /1/: 55
Increment /.25/:
POLY: s-c n(o)
... the command in full is SET_CONDITION
Value /51.99286556/:
POLY: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Using global minimization procedure
Found the set of lowest grid points in 0 s
 Calculated POLY solution 0 s, total time 0 s
POLY: save tcex11 y
... the command in full is SAVE_WORKSPACES
POLY: step normal
... the command in full is STEP_WITH_OPTIONS
No initial equilibrium, using default
Step will start from axis value 51.9929
...OK
Phase Region from 51.9929 for:
GAS
CU_L
Global check of adding phase at 5.19929E+01
Calculated 2 equilibria
Phase Region from 51.9929 for:
GAS
CU2O_S
CU_L
Global check of removing phase at 5.29928E+01
Calculated 6 equilibria
Phase Region from 52.9928 for:
GAS
CU2O_S
Global test at 5.49929E+01 .... OK
Terminating at 55.0000
Calculated 12 equilibria
Phase Region from 51.9929 for:
GAS
CU_L
Global check of adding phase at 5.17847E+01
Calculated 3 equilibria
Phase Region from 51.7847 for:
GAS
CU2S_S3
CU_L
Global test at 4.99929E+01 .... OK
Global test at 4.74929E+01 .... OK
Global test at 4.50000E+01 .... OK
Terminating at 45.0000
Calculated 31 equilibria
*** Buffer saved on file: c:\jenkins\workspace\dev_pipeline\generate_console_examples\examples\tcex11\tcex11.POLY3
POLY: post
POLY-3 POSTPROCESSOR VERSION 3.2
POST: s-d-a x n(o)
... the command in full is SET_DIAGRAM_AXIS
POST: s-d-a y np(*)
... the command in full is SET_DIAGRAM_AXIS
COLUMN NUMBER /*/:
POST: set-title example 11a
POST:
POST: SET_EXP_FILE_FORMAT 5
POST: MAKE c:\jenkins\workspace\dev_pipeline\generate_console_examples/unite/distribution\macroResult.exp Y
... the command in full is MAKE_EXPERIMENTAL_DATAFI
POST: SET_EXP_FILE_FORMAT 10
POST:
POST: plot
... the command in full is PLOT_DIAGRAM

POST:
POST:Hit RETURN to continue
POST: s-lab d
... the command in full is SET_LABEL_CURVE_OPTION
POST: s-s y n 0 4
... the command in full is SET_SCALING_STATUS
POST: set-title example 11b
POST:
POST:
POST: SET_EXP_FILE_FORMAT 5
POST: MAKE c:\jenkins\workspace\dev_pipeline\generate_console_examples/unite/distribution\macroResult.exp Y
... the command in full is MAKE_EXPERIMENTAL_DATAFI
POST: SET_EXP_FILE_FORMAT 10
POST:
POST: plot
... the command in full is PLOT_DIAGRAM
POST:
POST: set-inter
... the command in full is SET_INTERACTIVE_MODE
POST:
tcex12

SYS:About

Thermo-Calc / DICTRA is software package for calculation of phase diagrams,

simulation of phase transformation kinetics and much more.

Copyright Foundation for Computational Thermodynamics,

Stockholm, Sweden

Software running on Windows 64-bit wordlength

Compiler: unknown compiler
License library version: 9.7.0.0036
Linked: Tue Oct 15 12:24:46 2024

SYS:SYS:MACRO
SYS: set-echo
SYS:
SYS: @@ Tabulation of thermodynamic data for reactions
SYS:
SYS: @@ This example shows a number of independent cases using
SYS: @@ the TABULATE_REACTION (TAB) module to tabulate thermodynamic
SYS: @@ data for reactions.
SYS:
SYS: @@ Note that a SSUB database license is required to run
SYS: @@ the example.
SYS:
SYS: @@ Each case is separated by a line such as this
SYS: @@ ============================
SYS: set-log ex12,,
SYS: go tab
... the command in full is GOTO_MODULE
14:46:31,761 [Thread-0] INFO LicenseManager: Initializing user: [email protected]
14:46:31,772 [Thread-0] INFO LicenseController: Running License Spring in DEV environment.
14:46:32,902 [Thread-0] INFO LicenseManager: There is an activated standalone license for [email protected] for TC-
Application
14:46:32,903 [Thread-0] INFO StandaloneLicenseController: Checking out license for: Thermo-Calc
TAB: ?
... the command in full is HELP
BACK LIST_SUBSTANCES SWITCH_DATABASE
ENTER_FUNCTION MACRO_FILE_OPEN TABULATE_DERIVATIVES
ENTER_REACTION PATCH TABULATE_REACTION
EXIT SET_ENERGY_UNIT TABULATE_SUBSTANCE
GOTO_MODULE SET_INTERACTIVE
HELP SET_PLOT_FORMAT
TAB: @@ Tabulate data for a reaction
TAB: tab-rea 3H2+N2=2N1H3;
... the command in full is TABULATE_REACTION
THERMODYNAMIC DATABASE module
Database folder:
C:\jenkins\workspace\dev_pipeline\generate_console_examples\databases\data
Current database: SGTE Substances v6.0
VA DEFINED
*** WARNING: This database cannot be used with GES6, temporarily reverting to G
ES5
... the command in full is REJECT
VA DEFINED
REINITIATING GES .....
... the command in full is DEFINE_SPECIES
H2 N2 H3N1
DEFINED
... the command in full is GET_DATA
ELEMENTS .....
SPECIES ......
PHASES .......
PARAMETERS ...
FUNCTIONS ....
Use the command LIST_REFERENCES to see the list of references for assessed data

-OK-
Pressure /100000/: SSUB6

Grapical output? /Y/: 100000

*** ERROR 1034 IN TBMOUF: FILE SYSTEM ERROR
Reaction: 3H2<G>+N2<G>=2H3N1<G>
*** ERROR 1114 IN GSSPB: NO SPECIES WITH THIS INDEX
ERROR 1114 RESET
TAB: 298.15
NO SUCH COMMAND, USE HELP *
TAB: 2000
NO SUCH COMMAND, USE HELP *
TAB: 100
NO SUCH COMMAND, USE HELP *
TAB:
TAB:Hit RETURN to continue
TAB: @@ Add a final column with a function. In this function
TAB: @@ you may use G, S, H, V, CP, T and R with the obvious
TAB: @@ meaning. You may also use H298 and ALPHA (thermal expansivity)
TAB: @@ and KAPPA (isothermal compressibility). In most databases
TAB: @@ there are no pressure dependence and thus V, ALPHA and KAPPA
TAB: @@ will not be correct.
TAB:
TAB: e-fun
... the command in full is ENTER_FUNCTION
Name: fef
Function: (g-h298)/t
&
TAB: t-r
... the command in full is TABULATE_REACTION
Same reaction? /Y/: y
Pressure /100000/: 100000
Low temperature limit /1.281426435-311/: 298.15
High temperature limit /4.7430302-322/: 2000
Step in temperature / NaN/: 100

Output file /SCREEN/:

 O U T P U T F R O M T H E R M O - C A L C
2024.10.15 14.46.33

Column 6: fef (G-H298 )/T

Reaction: 3H2<G>+N2<G>=2H3N1<G>
H2<GAS>
N2<GAS>
H3N1<GAS>
******************************************************************************
T Delta-Cp Delta-H Delta-S Delta-G fef
(K) (Joule/K) (Joule) (Joule/K) (Joule)
******************************************************************************
298.15 -4.44006E+01 -9.18800E+04 -1.98115E+02 -3.28120E+04 1.98115E+02
300.00 -4.43267E+01 -9.19621E+04 -1.98389E+02 -3.24452E+04 1.98116E+02
400.00 -3.92294E+01 -9.61533E+04 -2.10482E+02 -1.19604E+04 1.99799E+02
500.00 -3.34122E+01 -9.97861E+04 -2.18613E+02 9.52022E+03 2.02800E+02
600.00 -2.77768E+01 -1.02842E+05 -2.24200E+02 3.16779E+04 2.05930E+02
700.00 -2.26324E+01 -1.05358E+05 -2.28088E+02 5.43040E+04 2.08834E+02
800.00 -1.81080E+01 -1.07390E+05 -2.30808E+02 7.72568E+04 2.11421E+02
900.00 -1.41889E+01 -1.09000E+05 -2.32710E+02 1.00438E+05 2.13687E+02
1000.00 -1.08095E+01 -1.10245E+05 -2.34025E+02 1.23779E+05 2.15659E+02
1100.00 -7.77802E+00 -1.11169E+05 -2.34908E+02 1.47229E+05 2.17372E+02
1200.00 -5.07556E+00 -1.11807E+05 -2.35464E+02 1.70750E+05 2.18858E+02
1300.00 -2.93467E+00 -1.12203E+05 -2.35782E+02 1.94314E+05 2.20149E+02
1400.00 -1.19414E+00 -1.12407E+05 -2.35934E+02 2.17901E+05 2.21272E+02
1500.00 2.55400E-01 -1.12452E+05 -2.35966E+02 2.41497E+05 2.22251E+02
1600.00 1.49022E+00 -1.12363E+05 -2.35909E+02 2.65091E+05 2.23107E+02
1700.00 2.56484E+00 -1.12159E+05 -2.35785E+02 2.88676E+05 2.23857E+02
1800.00 3.51909E+00 -1.11854E+05 -2.35611E+02 3.12246E+05 2.24515E+02
1900.00 4.38259E+00 -1.11458E+05 -2.35397E+02 3.35797E+05 2.25093E+02
2000.00 5.17775E+00 -1.10980E+05 -2.35152E+02 3.59325E+05 2.25602E+02
TAB:Hit RETURN to continue
TAB: t-r
... the command in full is TABULATE_REACTION
Same reaction? /Y/: y
Pressure /100000/: 100000
Low temperature limit /298.15/: 298.15
High temperature limit /2000/: 2000
Step in temperature /100/: 100

Output file /SCREEN/: tcex12a

Grapical output? /Y/: y
Plot column? /2/: 6

O U T P U T F R O M T H E R M O - C A L C
2024.10.15 14.46.33

Column 6: fef (G-H298 )/T

Reaction: 3H2<G>+N2<G>=2H3N1<G>
H2<GAS>
N2<GAS>
H3N1<GAS>
******************************************************************************
T Delta-Cp Delta-H Delta-S Delta-G fef
(K) (Joule/K) (Joule) (Joule/K) (Joule)
******************************************************************************
298.15 -4.44006E+01 -9.18800E+04 -1.98115E+02 -3.28120E+04 1.98115E+02
300.00 -4.43267E+01 -9.19621E+04 -1.98389E+02 -3.24452E+04 1.98116E+02
400.00 -3.92294E+01 -9.61533E+04 -2.10482E+02 -1.19604E+04 1.99799E+02
500.00 -3.34122E+01 -9.97861E+04 -2.18613E+02 9.52022E+03 2.02800E+02
600.00 -2.77768E+01 -1.02842E+05 -2.24200E+02 3.16779E+04 2.05930E+02
700.00 -2.26324E+01 -1.05358E+05 -2.28088E+02 5.43040E+04 2.08834E+02
800.00 -1.81080E+01 -1.07390E+05 -2.30808E+02 7.72568E+04 2.11421E+02
900.00 -1.41889E+01 -1.09000E+05 -2.32710E+02 1.00438E+05 2.13687E+02
1000.00 -1.08095E+01 -1.10245E+05 -2.34025E+02 1.23779E+05 2.15659E+02
1100.00 -7.77802E+00 -1.11169E+05 -2.34908E+02 1.47229E+05 2.17372E+02
1200.00 -5.07556E+00 -1.11807E+05 -2.35464E+02 1.70750E+05 2.18858E+02
1300.00 -2.93467E+00 -1.12203E+05 -2.35782E+02 1.94314E+05 2.20149E+02
1400.00 -1.19414E+00 -1.12407E+05 -2.35934E+02 2.17901E+05 2.21272E+02
1500.00 2.55400E-01 -1.12452E+05 -2.35966E+02 2.41497E+05 2.22251E+02
1600.00 1.49022E+00 -1.12363E+05 -2.35909E+02 2.65091E+05 2.23107E+02
1700.00 2.56484E+00 -1.12159E+05 -2.35785E+02 2.88676E+05 2.23857E+02
1800.00 3.51909E+00 -1.11854E+05 -2.35611E+02 3.12246E+05 2.24515E+02
1900.00 4.38259E+00 -1.11458E+05 -2.35397E+02 3.35797E+05 2.25093E+02
2000.00 5.17775E+00 -1.10980E+05 -2.35152E+02 3.59325E+05 2.25602E+02
POSTPROCESSOR VERSION 3.2
... the command in full is QUICK_EXPERIMENTAL_PLOT
... the command in full is SET_SCALING_STATUS
... the command in full is PLOT_DIAGRAM
POST:
POST: set-title example 12a
POST:
POST: SET_EXP_FILE_FORMAT 5
POST: MAKE c:\jenkins\workspace\dev_pipeline\generate_console_examples/unite/distribution\macroResult.exp Y
... the command in full is MAKE_EXPERIMENTAL_DATAFI
*** ERROR 3004 IN LPOSTP: NO AXIS DEFINED
POST: SET_EXP_FILE_FORMAT 10
POST:
POST: plot
... the command in full is PLOT_DIAGRAM

POST:
POST:Hit RETURN to continue
POST: back
TAB:
TAB:
TAB: @@ In the Gibbs-Enery-System list the data using
TAB: go g
... the command in full is GOTO_MODULE
GIBBS ENERGY SYSTEM
GES5: l-d
... the command in full is LIST_DATA
OUTPUT TO SCREEN OR FILE /SCREEN/:
OPTIONS?: ?
FILE SYSTEM ERROR IN FILHLP
ERROR 1717 READING HELP FILE
OPTIONS?: rs

1OUTPUT FROM GIBBS ENERGY SYSTEM ON PC / WINDOWS NT DATE 2024-10-15

FROM DATABASE: SSUB6
ALL DATA IN SI UNITS
FUNCTIONS VALID FOR 298.15<T< 6000.00 K UNLESS OTHER LIMITS STATED

ELEMENT STABLE ELEMENT REFERENCE MASS H298-H0 S298

0 VA VACUUM 0.0000E+00 0.0000E+00 0.0000E+00
1 H 1/2_MOLE_H2(GAS) 1.0079E+00 4.2340E+03 6.5285E+01
2 N 1/2_MOLE_N2(GAS) 1.4007E+01 4.3350E+03 9.5751E+01

SPECIES STOICHIOMETRY
1 H H
2 H2 H2
3 H3N1 H3N1
4 N N
5 N2 N2
6 VA VA
 GAS
CONSTITUENTS: H2,H3N1,N2
G(GAS,H2;0)- 2 H298(1/2_MOLE_H2(GAS),H;0) = +F11937T+R*T*LN(1E-05*P)
REFERENCE:10162
G(GAS,H3N1;0)- 3 H298(1/2_MOLE_H2(GAS),H;0)-H298(1/2_MOLE_N2(GAS),N;0)
= +F12196T+R*T*LN(1E-05*P)
REFERENCE:10361
G(GAS,N2;0)- 2 H298(1/2_MOLE_N2(GAS),N;0) = +F14172T+R*T*LN(1E-05*P)
REFERENCE:12120
LIST_OF_REFERENCES
NUMBER SOURCE
REF10162 H2<G> JANAF THERMOCHEMICAL TABLES SGTE **
H2<G> H2<G>
HYDROGEN<G>
STANDARD STATE FROM CODATA KEY VALUES. CP FROM JANAF PUB. 3/61
REF10361 H3N1<G> T.C.R.A.S. Class: 2
H3N1<G> NH3<G>
AMMONIA <GAS>
REF12120 N2<G> JANAF THERMOCHEMICAL TABLES SGTE **
N2<G> N2<G>
NITROGEN <DIATOMIC GAS>
PUBLISHED BY JANAF AT 09/65
GES5: ALL
NO SUCH COMMAND, USE HELP
GES5:Hit RETURN to continue
GES5: back
TAB:
TAB: @@ Tabulate another reaction
TAB: @@ ===============================================
TAB: t-r
... the command in full is TABULATE_REACTION
Same reaction? /Y/: n
Reaction: INP+GA=GAP+IN;
... the command in full is REJECT
VA DEFINED
REINITIATING GES .....
... the command in full is DEFINE_SPECIES
GA IN1P1 IN
GA1P1 DEFINED
... the command in full is GET_DATA
ELEMENTS .....
SPECIES ......
PHASES .......
PARAMETERS ...
FUNCTIONS ....
Use the command LIST_REFERENCES to see the list of references for assessed data

-OK-
Pressure /100000/: 100000
Low temperature limit /298.15/: 298.15
High temperature limit /2000/: 2000
Step in temperature /100/: 100

Output file /tcex12a/: tcex12b

Grapical output? /Y/: Y
Plot column? /2/: 2

O U T P U T F R O M T H E R M O - C A L C
2024.10.15 14.47.21

Column 6: fef (G-H298 )/T

Reaction: GA+IN1P1=IN+GA1P1
GA stable as GA_S
IN1P1 stable as IN1P1_S
IN stable as IN_S
GA1P1 stable as GA1P1_S
******************************************************************************
T Delta-Cp Delta-H Delta-S Delta-G fef
(K) (Joule/K) (Joule) (Joule/K) (Joule)
******************************************************************************
298.15 -1.56785E+00 -4.01610E+04 4.46600E+00 -4.14925E+04 -4.46600E+00
300.00 -1.60915E+00 -4.01639E+04 4.45617E+00 -4.15008E+04 -4.46597E+00
302. ---- GA becomes GA_L ,delta-H = 5589.80
400.00 -6.09329E-01 -4.59820E+04 -1.46756E+01 -4.01118E+04 1.23002E-01
430. ---- IN becomes IN_L ,delta-H = 3283.00
500.00 7.26020E-01 -4.26605E+04 -6.95385E+00 -3.91835E+04 1.95492E+00
600.00 1.12393E+00 -4.25671E+04 -6.78469E+00 -3.84963E+04 2.77457E+00
700.00 1.32655E+00 -4.24423E+04 -6.59282E+00 -3.78274E+04 3.33376E+00
800.00 1.22407E+00 -4.23120E+04 -6.41862E+00 -3.71771E+04 3.72988E+00
900.00 7.64029E-01 -4.22095E+04 -6.29733E+00 -3.65419E+04 4.02125E+00
1000.00 -8.12013E-02 -4.21720E+04 -6.25712E+00 -3.59149E+04 4.24608E+00
1100.00 -1.32730E+00 -4.22391E+04 -6.32007E+00 -3.52870E+04 4.43091E+00
1200.00 -2.98369E+00 -4.24512E+04 -6.50358E+00 -3.46469E+04 4.59509E+00
Temperature range exceeded for IN1P1
... the command in full is QUICK_EXPERIMENTAL_PLOT
... the command in full is SET_SCALING_STATUS
... the command in full is PLOT_DIAGRAM
POST:
POST: set-title example 12b
POST:
POST:
POST: SET_EXP_FILE_FORMAT 5
POST: MAKE c:\jenkins\workspace\dev_pipeline\generate_console_examples/unite/distribution\macroResult.exp Y
... the command in full is MAKE_EXPERIMENTAL_DATAFI
*** ERROR 3004 IN LPOSTP: NO AXIS DEFINED
POST: SET_EXP_FILE_FORMAT 10
POST:
POST: plot
... the command in full is PLOT_DIAGRAM

POST:
POST:Hit RETURN to continue
POST: back
TAB:
TAB:
TAB: @@ By default a species in a gas is not included in
TAB: @@ a tabulation, you must specify <GAS> if you want that
TAB: t-r n
... the command in full is TABULATE_REACTION
Reaction: INP<gas>+GA=GAP+IN;
... the command in full is REJECT
VA DEFINED
REINITIATING GES .....
... the command in full is DEFINE_SPECIES
GA IN1P1 IN
GA1P1 DEFINED
... the command in full is GET_DATA
ELEMENTS .....
SPECIES ......
PHASES .......
PARAMETERS ...
FUNCTIONS ....
Use the command LIST_REFERENCES to see the list of references for assessed data
-OK-
Pressure /100000/: 100000
Low temperature limit /298.15/: 1000
High temperature limit /2000/: 2000
Step in temperature /100/: 100

Output file /tcex12b/:

Grapical output? /Y/: N

O U T P U T F R O M T H E R M O - C A L C
2024.10.15 14.48. 6
 Column 6: fef (G-H298 )/T
Reaction: GA+IN1P1<G>=IN+GA1P1
GA stable as GA_L
IN1P1<GAS>
IN1P1<GAS>
IN stable as IN_L
GA1P1 stable as GA1P1_S
******************************************************************************
T Delta-Cp Delta-H Delta-S Delta-G fef
(K) (Joule/K) (Joule) (Joule/K) (Joule)
******************************************************************************
1000.00 1.57503E+01 -4.65760E+05 -1.78780E+02 -2.86980E+05 1.86368E+02
1100.00 1.60263E+01 -4.64172E+05 -1.77266E+02 -2.69179E+05 1.85608E+02
1200.00 1.63030E+01 -4.62555E+05 -1.75860E+02 -2.51523E+05 1.84854E+02
1300.00 1.65828E+01 -4.60911E+05 -1.74544E+02 -2.34004E+05 1.84111E+02
1400.00 1.68674E+01 -4.59238E+05 -1.73305E+02 -2.16612E+05 1.83383E+02
1500.00 1.71578E+01 -4.57537E+05 -1.72131E+02 -1.99341E+05 1.82672E+02
1600.00 1.74548E+01 -4.55807E+05 -1.71014E+02 -1.82184E+05 1.81978E+02
1700.00 1.77582E+01 -4.54046E+05 -1.69947E+02 -1.65136E+05 1.81301E+02
Temperature range exceeded for GA1P1
TAB:Hit RETURN to continue
TAB: @@ ======================================================================
TAB: @@ You can list substances in the database
TAB: li-sub
... the command in full is LIST_SUBSTANCES
... the command in full is REJECT
VA DEFINED
REINITIATING GES .....
... the command in full is DEFINE_SPECIES
AG DEFINED
... the command in full is GET_DATA
ELEMENTS .....
SPECIES ......
PHASES .......
PARAMETERS ...
FUNCTIONS ....
Use the command LIST_REFERENCES to see the list of references for assessed data
-OK-
With elements /*/: IN P
Exclusivly with those elements? /Y/:
IN P IN1P1
IN2 P2 P3
P4
TAB: @@ or all substances with Fe
TAB: li-sub
... the command in full is LIST_SUBSTANCES
With elements /*/: FE
Exclusivly with those elements? /Y/: N
FE AL1CL6FE1 AL2FE1O4
AS1FE1O4 AS2FE3O8 B1FE1
B1FE2 BA1FE1ND1O4 BA1FE2ND2O7
BR1FE1 BR2FE1 BR3FE1
BR4FE2 BR6FE2 C1FE1O3
C1FE3 C5FE1O5 CA1FE1O6SI2
CA1FE2O4 CA2FE2O5 CD1FE2O4
CL1FE1 CL1FE1O1 CL2FE1
CL3FE1 CL4FE2 CL6FE2
CO1FE2O4 CR2FE1O4 CU1FE1O2
CU1FE1S2 CU1FE2O4 CU2FE2O4
CU5FE1S4 F1FE1 F2FE1
F3FE1 F4FE2 F6FE2
FE0.875S1 FE0.947O1 FE1.04SE1
FE1/+1 FE1/-1 FE1H1
FE1H1O1 FE1H1O2 FE1H2O2
FE1H3O3 FE1H4O6P1 FE1I1
FE1I2 FE1I3 FE1K1O2
FE1K2O2 FE1K4O3 FE1LI1O2
FE1LI5O4 FE1MO1O4 FE1NA1O2
FE1O1 FE1O2 FE1O3SI1
FE1O3TI1 FE1O4P1 FE1O4S1
FE1O4V2 FE1O4W1 FE1O6V2
FE1P1 FE1P2 FE1S1
FE1S2 FE1SE0.96 FE1SE1
FE1SE2 FE1SI1 FE1SI2.33
FE1SI2 FE1TE0.9 FE1TE1
FE1TE2 FE1TI1 FE2
FE2H2O4 FE2I4 FE2I6
FE2LI2O4 FE2MG1O4 FE2MN1O4
FE2N1 FE2NB1 FE2NI1O4
FE2O12S3 FE2O3 FE2O4SI1
FE2O4TI1 FE2O4ZN1 FE2P1
FE2TA1 FE2TI1 FE2U1
FE3LI2O5 FE3MO2 FE3O4
FE3P1 FE3W2 FE4N1
FE5LI1O8
TAB:
TAB:Hit RETURN to continue
TAB: @@ ======================================================================
TAB: @@ You can also tabulate data for a substance or phase. This is equivalent
TAB: @@ to those you can find in NIST-JANAF thermochemical tables for example
TAB: t-sub IN1P1
... the command in full is TABULATE_SUBSTANCE
... the command in full is REJECT
VA DEFINED
REINITIATING GES .....
... the command in full is DEFINE_SPECIES
IN1P1 DEFINED
... the command in full is GET_DATA
ELEMENTS .....
SPECIES ......
PHASES .......
PARAMETERS ...
FUNCTIONS ....
Use the command LIST_REFERENCES to see the list of references for assessed data
-OK-
Pressure /100000/: 100000
Low temperature limit /1000/: 300
High temperature limit /2000/: 1300
Step in temperature /100/: 100
Output file /tcex12b/: tcex12c
Grapical output? /Y/: Y
Plot column? /2/: 2

O U T P U T F R O M T H E R M O - C A L C
2024.10.15 14.48. 6

Column 6: fef (G-H298 )/T

Phase : IN1P1_S Pressure : 100000.00
Specie: IN1P1
******************************************************************************
T Cp H S G fef
(K) (Joule/K) (Joule) (Joule/K) (Joule)
******************************************************************************
300.00 4.62734E+01 -7.44015E+04 6.42060E+01 -9.36633E+04 -6.39209E+01
400.00 4.89412E+01 -6.96137E+04 7.79614E+01 -1.00798E+05 -6.57782E+01
500.00 4.97376E+01 -6.46723E+04 8.89845E+01 -1.09165E+05 -6.93552E+01
600.00 5.00615E+01 -5.96811E+04 9.80837E+01 -1.18531E+05 -7.34072E+01
700.00 5.03923E+01 -5.46595E+04 1.05824E+02 -1.28736E+05 -7.74989E+01
800.00 5.09302E+01 -4.95956E+04 1.12585E+02 -1.39664E+05 -8.14708E+01
900.00 5.17709E+01 -4.44633E+04 1.18629E+02 -1.51229E+05 -8.52694E+01
1000.00 5.29647E+01 -3.92297E+04 1.24142E+02 -1.63372E+05 -8.88848E+01
1100.00 5.45403E+01 -3.38577E+04 1.29261E+02 -1.76045E+05 -9.23252E+01
1200.00 5.65148E+01 -2.83083E+04 1.34088E+02 -1.89214E+05 -9.56061E+01
Temperature range exceeded
... the command in full is QUICK_EXPERIMENTAL_PLOT
... the command in full is PLOT_DIAGRAM

POST:Hit RETURN to continue

POST:
POST: set-title example 12c
POST:
POST:
POST: SET_EXP_FILE_FORMAT 5
POST: MAKE c:\jenkins\workspace\dev_pipeline\generate_console_examples/unite/distribution\macroResult.exp Y
... the command in full is MAKE_EXPERIMENTAL_DATAFI
*** ERROR 3004 IN LPOSTP: NO AXIS DEFINED
POST: SET_EXP_FILE_FORMAT 10
POST:
POST: plot
... the command in full is PLOT_DIAGRAM

POST:
POST:Hit RETURN to continue
POST: back
TAB: @@ ======================================================================
TAB: @@ In order to obtain the partial pressure of a species in
TAB: @@ the gas in its pure condensed state you can enter a reaction
TAB: @@ like this for KOH. The partial pressure is entered as a
TAB: @@ function exp(-G/R/T)
TAB: e-fun
... the command in full is ENTER_FUNCTION
Name: pp
Function: exp(-g/r/t);
TAB:
TAB: tab-r n K1O1H1=K1H1O1<g>
... the command in full is TABULATE_REACTION
&
... the command in full is REJECT
VA DEFINED
REINITIATING GES .....
... the command in full is DEFINE_SPECIES
H1K1O1 DEFINED
... the command in full is GET_DATA
ELEMENTS .....
SPECIES ......
PHASES .......
PARAMETERS ...
FUNCTIONS ....
Use the command LIST_REFERENCES to see the list of references for assessed data
-OK-
Pressure /100000/: 100000
Low temperature limit /300/: 300
High temperature limit /1300/: 2000
Step in temperature /100/: 100

Output file /tcex12c/: tcex12d

Grapical output? /Y/: Y
Plot column? /2/: 6

O U T P U T F R O M T H E R M O - C A L C
2024.10.15 14.48.51

Column 6: pp EXP(-G/R/T )
Reaction: H1K1O1=H1K1O1<G>
H1K1O1 stable as H1K1O1_S
H1K1O1<GAS>
******************************************************************************
T Delta-Cp Delta-H Delta-S Delta-G pp
(K) (Joule/K) (Joule) (Joule/K) (Joule)
******************************************************************************
300.00 -1.97899E+01 1.92543E+05 1.56915E+02 1.45469E+05 4.70147E-26
400.00 -2.31294E+01 1.90409E+05 1.50797E+02 1.30090E+05 1.02900E-17
500.00 -2.73216E+01 1.87890E+05 1.45195E+02 1.15293E+05 9.03075E-13
517. ---- H1K1O1 becomes H1K1O1_S2 ,delta-H = 5600.00
600.00 -2.71797E+01 1.79542E+05 1.29351E+02 1.01932E+05 1.33747E-09
680. ---- H1K1O1 becomes H1K1O1_L ,delta-H = 7900.00
700.00 -3.36564E+01 1.68804E+05 1.13354E+02 8.94566E+04 2.11269E-07
800.00 -3.31914E+01 1.65462E+05 1.08890E+02 7.83499E+04 7.66317E-06
900.00 -3.27453E+01 1.62165E+05 1.05007E+02 6.76592E+04 1.18375E-04
1000.00 -3.22973E+01 1.58913E+05 1.01580E+02 5.73333E+04 1.01226E-03
1100.00 -3.18358E+01 1.55706E+05 9.85231E+01 4.73310E+04 5.65583E-03
1200.00 -3.13536E+01 1.52547E+05 9.57735E+01 3.76185E+04 2.30437E-02
1300.00 -3.08482E+01 1.49436E+05 9.32837E+01 2.81676E+04 7.38312E-02
1400.00 -3.03294E+01 1.46378E+05 9.10171E+01 1.89543E+04 1.96257E-01
1500.00 -2.98854E+01 1.43368E+05 8.89402E+01 9.95788E+03 4.50033E-01
1600.00 -2.94990E+01 1.40399E+05 8.70240E+01 1.16091E+03 9.16434E-01
1700.00 -2.91580E+01 1.37467E+05 8.52461E+01 -7.45152E+03 1.69415E+00
1800.00 -2.88535E+01 1.34567E+05 8.35882E+01 -1.58923E+04 2.89182E+00
1900.00 -2.85787E+01 1.31695E+05 8.20357E+01 -2.41727E+04 4.61888E+00
Temperature range exceeded for H1K1O1
... the command in full is QUICK_EXPERIMENTAL_PLOT
... the command in full is SET_SCALING_STATUS
... the command in full is PLOT_DIAGRAM

POST:
POST: set-title example 12d
POST:
POST:
POST: SET_EXP_FILE_FORMAT 5
POST: MAKE c:\jenkins\workspace\dev_pipeline\generate_console_examples/unite/distribution\macroResult.exp Y
... the command in full is MAKE_EXPERIMENTAL_DATAFI
 *** ERROR 3004 IN LPOSTP: NO AXIS DEFINED
POST: SET_EXP_FILE_FORMAT 10
POST:
POST: plot
... the command in full is PLOT_DIAGRAM

POST:
POST:Hit RETURN to continue
POST: s-a-ty y
... the command in full is SET_AXIS_TYPE
AXIS TYPE /LINEAR/: log
POST: set-title example 12e
POST:
POST:
POST: SET_EXP_FILE_FORMAT 5
POST: MAKE c:\jenkins\workspace\dev_pipeline\generate_console_examples/unite/distribution\macroResult.exp Y
... the command in full is MAKE_EXPERIMENTAL_DATAFI
*** ERROR 3004 IN LPOSTP: NO AXIS DEFINED
POST: SET_EXP_FILE_FORMAT 10
POST:
POST: plot
... the command in full is PLOT_DIAGRAM

POST:
POST: set-inter
... the command in full is SET_INTERACTIVE_MODE
POST:
tcex13

SYS:About

Thermo-Calc / DICTRA is software package for calculation of phase diagrams,

simulation of phase transformation kinetics and much more.

Copyright Foundation for Computational Thermodynamics,

Stockholm, Sweden

Software running on Windows 64-bit wordlength

Compiler: unknown compiler
License library version: 9.7.0.0036
Linked: Tue Oct 15 12:24:46 2024

SYS:SYS:MACRO
SYS: set-echo
SYS:
SYS: @@ Calculating the binary Al-Ti phase diagram and its G curve
SYS:
SYS: @@ This example calculates an Al-Ti binary phase diagram and
SYS: @@ G curve using the BINARY module.
SYS:
SYS: set-log ex13,,,
SYS: GO BIN
... the command in full is GOTO_MODULE
14:50:55,939 [Thread-0] INFO LicenseManager: Initializing user: [email protected]
14:50:55,951 [Thread-0] INFO LicenseController: Running License Spring in DEV environment.
14:50:57,035 [Thread-0] INFO LicenseManager: There is an activated standalone license for [email protected] for TC-
Application
14:50:57,036 [Thread-0] INFO StandaloneLicenseController: Checking out license for: Thermo-Calc
THERMODYNAMIC DATABASE module
Database folder:
C:\jenkins\workspace\dev_pipeline\generate_console_examples\databases\data
Current database: Steels/Fe-Alloys v11.0
VA /- DEFINED
DICTRA_FCC_A1 REJECTED

Simple binary phase diagram calculation module

Database: /TCBIN/: TCBIN

Current database: TC Binary Solutions v1.1
VA /- DEFINED
BCC_B2 FCC_L12 FCC_L102
D021_HCP REJECTED
First element: ?
The following assessed systems
AG-AL AG-AU AG-BI AG-CU AG-GE AG-IN AG-IR AG-MG AG-OS AG-PB AG-PD AG-PT
AG-RH AG-RU AG-SB AG-SI AG-SN AG-TI AG-TL AG-ZN AG-ZR AL-AS AL-AU AL-B
AL-BI AL-C AL-CA AL-CE AL-CO AL-CR AL-CU AL-FE AL-GA AL-GE AL-IN AL-LI
AL-MG AL-MN AL-MO AL-N AL-NB AL-ND AL-NI AL-O AL-P AL-PB AL-SB AL-SI
AL-SN AL-TA AL-TI AL-V AL-W AL-Y AL-ZN AL-ZR AS-AU AS-CU AS-FE AS-GA
AS-GE AS-IN AS-P AS-SB AU-BI AU-C AU-CR AU-CU AU-GE AU-IN AU-PB AU-PD
AU-RH AU-RU AU-SB AU-SI AU-TE AU-TL B-C B-CO B-CR B-FE B-HF B-MG
B-MO B-N B-ND B-NI B-SC B-SI B-TI B-V B-W BA-CU BA-EU BA-SR
BA-Y BI-CU BI-GA BI-GE BI-HG BI-IN BI-K BI-MG BI-O BI-PB BI-SB BI-SI
BI-SN BI-TL BI-ZN C-CO C-CR C-CU C-FE C-HF C-MN C-MO C-NB C-NI
C-PB C-SI C-TA C-TI C-V C-W C-Y C-ZR CA-CU CA-MG CA-PB CA-SI
CA-ZN CD-GA CD-GE CD-HG CD-IN CD-PB CD-SB CD-SN CD-TE CD-ZN CE-MG CO-CR
CO-CU CO-DY CO-FE CO-IN CO-MN CO-MO CO-N CO-NB CO-NI CO-PD CO-PT CO-SI
CO-TA CO-TI CO-V CO-W CR-CU CR-FE CR-MG CR-MN CR-MO CR-N CR-NB CR-NI
CR-P CR-PD CR-PT CR-SI CR-SN CR-TA CR-TI CR-V CR-W CR-ZN CR-ZR CS-K
CS-NA CS-RB CU-FE CU-GE CU-IN CU-LI CU-MG CU-MN CU-N CU-NB CU-NI CU-O
CU-P CU-PB CU-S CU-SB CU-SI CU-SN CU-SR CU-TI CU-TL CU-V CU-Y CU-ZN
CU-ZR DY-ER DY-HO ER-HO ER-TB FE-MG FE-MN FE-MO FE-N FE-NB FE-ND FE-NI
FE-O FE-P FE-PB FE-PD FE-PR FE-PT FE-S FE-SI FE-SN FE-TI FE-V FE-W
FE-ZN FE-ZR GA-GE GA-HG GA-IN GA-P GA-PB GA-SB GA-SN GA-TE GA-ZN GE-IN
GE-PB GE-SB GE-SI GE-SN GE-TE GE-TL GE-ZN H-NB H-ZR HF-TA HF-SI HF-TI
HG-PB HO-TB IN-P IN-PB IN-SB IN-SI IN-SN IN-ZN IR-PD K-RB LA-NI LI-MG
LI-ZR MG-MN MG-NI MG-O MG-SC MG-SI MG-Y MG-ZN MG-ZR MN-MO MN-N MN-O
MN-PB MN-SI MN-TI MN-V MN-Y MN-ZR MO-N MO-NB MO-NI MO-SI MO-TA MO-TI
MO-W N-NB N-NI N-TA N-TI N-V N-W NA-RB NB-NI NB-O NB-TI NB-V
NB-W NB-ZR ND-PR ND-SB NI-P NI-PD NI-SI NI-TA NI-TI NI-V NI-W NI-Y
NI-ZR O-PB O-SN O-SR O-TI O-Y O-ZR P-SB P-SI PB-PD PB-SB PB-SI
PB-SN PB-TL PB-ZN PD-RU PD-SN PR-SB PT-RH PT-RU RE-TA RE-W SB-SI SB-SN
SB-ZN SE-SN SE-TE SE-TL SI-SN SI-TA SI-TE SI-TI SI-U SI-V SI-W SI-Y
SI-ZN SI-ZR SN-TI SN-ZN SN-ZR TA-TI TA-V TA-W TA-ZR TE-ZN TI-V TI-W
TI-ZR U-ZR V-ZR Y-ZR

First element: AL TI
Phase Diagram, Phase fraction (F), G- or A-curves (G/A): /Phase_Diagram/:
... the command in full is REJECT
VA /- DEFINED
BCC_B2 FCC_L12 FCC_L102
D021_HCP REJECTED
REINITIATING GES .....
... the command in full is DEFINE_ELEMENTS
AL TI DEFINED
GAS:G LIQUID:L IONIC_LIQUID:Y
FCC_A1 BCC_A2 A2_BCC
HCP_A3 HCP_ZN DIAMOND_A4
BCT_A5 CBCC_A12 CUB_A13
B11_CUTI B32_ALLI C14_LAVES
C15_LAVES C16_AL2CU C36_LAVES
D019_AL1M3 D019_SNTI3 D022_AL3M1
D1A_CU4TI D513_AL3NI2 D88_SI3TI5
L10_ALTI AL11TI5 AL2TI
AL5FE4 ALCE_AMORPHOUS MTI2
REJECTED
LIQUID:L RESTORED
AL11TI5 RESTORED
AL2TI RESTORED
D022_AL3M1 RESTORED
D019_AL1M3 RESTORED
L10_ALTI RESTORED
A2_BCC RESTORED
BCC_B2 RESTORED
FCC_A1 RESTORED
HCP_A3 RESTORED
... the command in full is GET_DATA
14:50:58,348 [Thread-0] INFO JavaWrapper: *** Invoking Gibbs Energy System v6 ***
ELEMENTS .....
SPECIES ......
PHASES .......
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
PARAMETERS ...
FUNCTIONS ....
Use the command LIST_REFERENCES to see the list of references for assessed data
-OK-
... the command in full is SET_CONDITION
... the command in full is SET_AXIS_VARIABLE
The condition X(TI)=.1234 created
... the command in full is SET_AXIS_VARIABLE
The condition T=1319.08 created
... the command in full is SET_REFERENCE_STATE
... the command in full is SET_REFERENCE_STATE
... the command in full is SAVE_WORKSPACES
This file contains results from a previous STEP or MAP command.
The SAVE command will save the current status of the program but destroy
the results from the previous STEP or MAP commands.
... the command in full is SET_CONDITION
... the command in full is SET_ALL_START_VALUES
Forcing automatic start values
Automatic start values will be set
... the command in full is COMPUTE_EQUILIBRIUM
... the command in full is COMPUTE_EQUILIBRIUM
Start points provided by database
... the command in full is SAVE_WORKSPACES
Version S mapping is selected
Organizing start points
Generating start point 1
Generating start point 2
Phase region boundary 1 at: 4.169E-01 1.704E+03
LIQUID
** L10_ALTI
Calculated. 7 equilibria
Phase region boundary 2 at: 3.454E-01 1.652E+03
LIQUID
** AL11TI5
** L10_ALTI
Phase region boundary 3 at: 3.153E-01 1.652E+03
LIQUID
** AL11TI5
Calculated. 3 equilibria
Phase region boundary 4 at: 3.016E-01 1.646E+03
LIQUID
** AL11TI5
** D022_AL3M1
Phase region boundary 5 at: 2.797E-01 1.646E+03
LIQUID
** D022_AL3M1
Calculated. 36 equilibria
Phase region boundary 6 at: 1.254E-01 9.380E+02
LIQUID
** D022_AL3M1
** FCC_A1
Phase region boundary 7 at: 4.025E-03 9.380E+02
LIQUID
** FCC_A1
Calculated 12 equilibria
Phase region boundary 8 at: 1.287E-01 9.380E+02
D022_AL3M1
** FCC_A1
Calculated.. 27 equilibria
Terminating at axis limit.
Phase region boundary 9 at: 2.981E-01 1.646E+03
AL11TI5
** D022_AL3M1
Calculated. 17 equilibria
Phase region boundary 10 at: 2.871E-01 1.269E+03
AL11TI5
** AL2TI
** D022_AL3M1
Phase region boundary 11 at: 3.267E-01 1.269E+03
AL11TI5
** AL2TI
Calculated. 9 equilibria
Phase region boundary 12 at: 3.267E-01 1.454E+03
AL11TI5
** AL2TI
** L10_ALTI
Phase region boundary 13 at: 3.539E-01 1.454E+03
AL11TI5
** L10_ALTI
Calculated. 9 equilibria
Terminating at known equilibrium
Phase region boundary 14 at: 3.605E-01 1.454E+03
AL2TI
** L10_ALTI
Calculated.. 48 equilibria
Terminating at axis limit.
Phase region boundary 15 at: 2.937E-01 1.269E+03
 ** AL2TI
D022_AL3M1
Calculated.. 40 equilibria
Terminating at axis limit.
Phase region boundary 16 at: 3.454E-01 1.652E+03
LIQUID
** L10_ALTI
Calculated. 9 equilibria
Phase region boundary 17 at: 4.476E-01 1.717E+03
LIQUID
** HCP_A3
** L10_ALTI
Phase region boundary 18 at: 4.672E-01 1.717E+03
LIQUID
** HCP_A3
Calculated. 4 equilibria
Phase region boundary 19 at: 5.157E-01 1.776E+03
LIQUID
** BCC_B2
** HCP_A3
Phase region boundary 20 at: 5.233E-01 1.776E+03
LIQUID
** BCC_B2
Calculated 43 equilibria
Phase region boundary 21 at: 5.477E-01 1.776E+03
** BCC_B2
HCP_A3
Calculated 41 equilibria
Phase region boundary 22 at: 4.784E-01 1.717E+03
** HCP_A3
L10_ALTI
Calculated. 14 equilibria
Phase region boundary 23 at: 5.545E-01 1.399E+03
** D019_AL1M3
** HCP_A3
L10_ALTI
Phase region boundary 24 at: 5.596E-01 1.399E+03
** D019_AL1M3
L10_ALTI
Calculated.. 45 equilibria
Terminating at axis limit.
Phase region boundary 25 at: 5.977E-01 1.399E+03
** D019_AL1M3
HCP_A3
Calculated.. 63 equilibria
Terminating at axis limit.
Phase region boundary 26 at: 4.169E-01 1.704E+03
LIQUID
** L10_ALTI
Calculated. 4 equilibria
Terminating at known equilibrium
*** BUFFER SAVED ON FILE: C:\Users\azureuser\AppData\Local\Temp\BINARY_002.POLY3
CPU time for mapping 6 seconds
POSTPROCESSOR VERSION 3.2
Setting automatic diagram axes
POSTPROCESSOR VERSION 3.2
Setting automatic diagram axes
... the command in full is SET_TIELINE_STATUS
... the command in full is SET_LABEL_CURVE_OPTION
... the command in full is PLOT_DIAGRAM

POST: @@ Set some phase labels

POST: ADD
... the command in full is ADD_LABEL_TEXT
Give X coordinate in axis units: .7 1400
Automatic phase labels? /Y/:
Automatic labelling not always possible
Using global minimization procedure
Calculated 6074 grid points in 0 s
Found the set of lowest grid points in 0 s
Calculated POLY solution 0 s, total time 0 s
Stable phases are: BCC_B2
Text size: /.36/:
POST: ADD
... the command in full is ADD_LABEL_TEXT
Give X coordinate in axis units: .51 400
Automatic phase labels? /Y/:
Automatic labelling not always possible
Using global minimization procedure
Calculated 6074 grid points in 0 s
Found the set of lowest grid points in 0 s
Calculated POLY solution 0 s, total time 0 s
Stable phases are: D019_AL1M3+L10_ALTI
Text size: /.36/:
POST: set-title example 13a
POST: plot
... the command in full is PLOT_DIAGRAM

POST:
POST:Hit RETURN to continue
POST: @@ Plot the activites, too
POST: S-D-A
... the command in full is SET_DIAGRAM_AXIS
AXIS (X, Y OR Z) : X
VARIABLE : AC
FOR COMPONENT : AL
POST: s-l e
... the command in full is SET_LABEL_CURVE_OPTION
POST: set-title example 13b
POST:
POST: plot
... the command in full is PLOT_DIAGRAM

POST:
POST:Hit RETURN to continue
POST: S-A-TY X
... the command in full is SET_AXIS_TYPE
AXIS TYPE /LINEAR/: LOG
POST: S-S X N 1E-4 1
... the command in full is SET_SCALING_STATUS
POST: set-title example 13c
POST:
POST: plot
... the command in full is PLOT_DIAGRAM
POST:
POST:Hit RETURN to continue
POST: @@ Now use inverse of T as y axis
POST: ent fun it=1000/T;
... the command in full is ENTER_SYMBOL
POST: s-d-a y it
... the command in full is SET_DIAGRAM_AXIS
POST: s-s y n .5 1.5
... the command in full is SET_SCALING_STATUS
POST: set-title example 13d
POST:
POST: plot
... the command in full is PLOT_DIAGRAM

POST:
POST:Hit RETURN to continue
POST: @@ Now the G curves for the same system
POST: BA
... the command in full is BACK
Current database: Steels/Fe-Alloys v11.0
VA /- DEFINED
DICTRA_FCC_A1 REJECTED
14:51:06,645 [Thread-0] INFO StandaloneLicenseController: Releasing license for: Thermo-Calc
SYS: GO BIN
... the command in full is GOTO_MODULE
14:51:06,646 [Thread-0] INFO StandaloneLicenseController: Checking out license for: Thermo-Calc
Current database: Steels/Fe-Alloys v11.0
VA /- DEFINED
DICTRA_FCC_A1 REJECTED
Simple binary phase diagram calculation module
Database: /TCBIN/: TCBIN
Current database: TC Binary Solutions v1.1
VA /- DEFINED
BCC_B2 FCC_L12 FCC_L102
D021_HCP REJECTED
First element: AL TI
Phase Diagram, Phase fraction (F), G- or A-curves (G/A): /Phase_Diagram/: G
Temperature (C): /1000/: 1000
... the command in full is REJECT
VA /- DEFINED
BCC_B2 FCC_L12 FCC_L102
D021_HCP REJECTED
REINITIATING GES .....
... the command in full is DEFINE_ELEMENTS
AL TI DEFINED
GAS:G LIQUID:L IONIC_LIQUID:Y
FCC_A1 BCC_A2 A2_BCC
HCP_A3 HCP_ZN DIAMOND_A4
BCT_A5 CBCC_A12 CUB_A13
B11_CUTI B32_ALLI C14_LAVES
C15_LAVES C16_AL2CU C36_LAVES
D019_AL1M3 D019_SNTI3 D022_AL3M1
D1A_CU4TI D513_AL3NI2 D88_SI3TI5
L10_ALTI AL11TI5 AL2TI
AL5FE4 ALCE_AMORPHOUS MTI2
REJECTED
LIQUID:L RESTORED
AL11TI5 RESTORED
AL2TI RESTORED
D022_AL3M1 RESTORED
D019_AL1M3 RESTORED
L10_ALTI RESTORED
A2_BCC RESTORED
BCC_B2 RESTORED
FCC_A1 RESTORED
HCP_A3 RESTORED
... the command in full is GET_DATA
ELEMENTS .....
SPECIES ......
PHASES .......
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
PARAMETERS ...
FUNCTIONS ....
Use the command LIST_REFERENCES to see the list of references for assessed data
-OK-
... the command in full is SET_CONDITION
... the command in full is SET_AXIS_VARIABLE
The condition X(TI)=.1234 created
... the command in full is SET_CONDITION
... the command in full is COMPUTE_EQUILIBRIUM
... the command in full is SET_REFERENCE_STATE
... the command in full is SET_REFERENCE_STATE
... the command in full is SAVE_WORKSPACES
... the command in full is SET_ALL_START_VALUES
Forcing automatic start values
Automatic start values will be set
... the command in full is COMPUTE_EQUILIBRIUM
... the command in full is COMPUTE_EQUILIBRIUM
... the command in full is SAVE_WORKSPACES
... the command in full is STEP_WITH_OPTIONS
Phase Region from 0.502463 for:
LIQUID
BCC_B2
D019_AL1M3
FCC_A1
HCP_A3
L10_ALTI
Phase Region from 0.502463 for:
LIQUID
BCC_B2
D019_AL1M3
FCC_A1
HCP_A3
L10_ALTI
Phase Region from 0.320000 for:
AL11TI5
Phase Region from 0.333333 for:
AL2TI
Phase Region from 0.636878 for:
D022_AL3M1
Phase Region from 0.636878 for:
D022_AL3M1
*** Buffer saved on file *** C:\Users\azureuser\AppData\Local\Temp\GCURVE_002.POLY3
POSTPROCESSOR VERSION 3.2
... the command in full is SET_TIELINE_STATUS
... the command in full is SET_LABEL_CURVE_OPTION
... the command in full is PLOT_DIAGRAM
POST:
POST: set-label F
... the command in full is SET_LABEL_CURVE_OPTION
POST: set-title example 13e
POST:
POST: plot
... the command in full is PLOT_DIAGRAM

POST:
POST: set-inter
... the command in full is SET_INTERACTIVE_MODE
POST:
tcex14

SYS:About

Thermo-Calc / DICTRA is software package for calculation of phase diagrams,

simulation of phase transformation kinetics and much more.

Copyright Foundation for Computational Thermodynamics,

Stockholm, Sweden

Software running on Windows 64-bit wordlength

Compiler: unknown compiler
License library version: 9.7.0.0036
Linked: Tue Oct 15 12:24:46 2024

SYS:SYS:MACRO
SYS: set-echo
SYS:
SYS: @@ Variations in solidification of an Al-Mg-Si alloy
SYS:
SYS: @@ This example calculates the heat and heat capacity
SYS: @@ variations during solidification of an Al-Mg-Si alloy.
SYS:
SYS: set-log ex14,,,,,
SYS: go da
... the command in full is GOTO_MODULE
14:52:06,511 [Thread-0] INFO LicenseManager: Initializing user: [email protected]
14:52:06,526 [Thread-0] INFO LicenseController: Running License Spring in DEV environment.
14:52:07,569 [Thread-0] INFO LicenseManager: There is an activated standalone license for [email protected] for TC-
Application
THERMODYNAMIC DATABASE module
Database folder:
C:\jenkins\workspace\dev_pipeline\generate_console_examples\databases\data
Current database: Steels/Fe-Alloys v11.0

VA /- DEFINED
DICTRA_FCC_A1 REJECTED
TDB_TCFE11: sw ALDEMO
... the command in full is SWITCH_DATABASE
Current database: Aluminum Demo Database v5.0
VA /- DEFINED
TDB_ALDEMO: d-sys al cu si
... the command in full is DEFINE_SYSTEM
AL CU SI
DEFINED
TDB_ALDEMO: l-s c
... the command in full is LIST_SYSTEM
LIQUID:L :AL CU SI:
AL2CU_C16 :AL:AL CU SI:
ALCU_DEL :AL:CU:
ALCU_EPS :AL CU:CU:
ALCU_ETA :AL CU:CU:
ALCU_ZETA :AL:CU:
ALZR2_B82 :AL VA:VA:
BCC_A2 :AL CU SI VA:VA:
BCC_B2 :AL CU SI VA:AL CU SI VA:VA:
C14_LAVES :AL CU:AL CU:
C15_LAVES :AL CU SI:AL CU SI:
C36_LAVES :AL CU:AL CU:
CU15SI4_EPSILON :CU:AL SI:
CU33SI7_DELTA :CU:SI:
CU56SI11_GAMMA :CU SI:SI:
CUSI_ETA :CU:SI:
DIAMOND_A4 :AL SI:
FCC_A1 :AL CU SI:VA:
GAMMA_D83 :AL SI:AL CU SI:CU:
GAMMA_H :AL:AL CU:CU:
HCP_A3 :AL CU SI:VA:
TDB_ALDEMO: get
... the command in full is GET_DATA
14:52:08,449 [Thread-0] INFO JavaWrapper: *** Invoking Gibbs Energy System v6 ***
REINITIATING GES .....
ELEMENTS .....
SPECIES ......
PHASES .......
PARAMETERS ...
FUNCTIONS ....
Use the command LIST_REFERENCES to see the list of references for assessed data

-OK-
TDB_ALDEMO: go p-3
... the command in full is GOTO_MODULE
14:52:08,966 [Thread-0] INFO StandaloneLicenseController: Checking out license for: Thermo-Calc

POLY version 3.32

POLY: @@ The composition
POLY: s-c w(si)=.09,w(cu)=.10,t=1000,p=1e5,n=1
... the command in full is SET_CONDITION
POLY: l-c
... the command in full is LIST_CONDITIONS
W(SI)=9E-2, W(CU)=0.1, T=1000, P=100000, N=1
DEGREES OF FREEDOM 0
POLY: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Using global minimization procedure
Calculated 17676 grid points in 3 s
Found the set of lowest grid points in 0 s
Calculated POLY solution 1 s, total time 4 s
POLY: l-e
... the command in full is LIST_EQUILIBRIUM
OUTPUT TO SCREEN OR FILE /SCREEN/:
Options /VWCS/: VWCS
Output from POLY-3, equilibrium = 1, label A0 , database: ALDEMO
Conditions:
W(SI)=9E-2, W(CU)=0.1, T=1000, P=100000, N=1
DEGREES OF FREEDOM 0

Temperature 1000.00 K ( 726.85 C), Pressure 1.000000E+05

Number of moles of components 1.00000E+00, Mass in grams 2.87371E+01
 Total Gibbs energy -4.64558E+04, Enthalpy 3.21074E+04, Volume 1.11975E-05
Component Moles W-Fraction Activity Potential Ref.stat
AL 8.6269E-01 8.1000E-01 5.0275E-03 -4.4007E+04 SER
CU 4.5223E-02 1.0000E-01 3.2656E-06 -1.0503E+05 SER
SI 9.2090E-02 9.0000E-02 7.5475E-03 -4.0629E+04 SER
LIQUID Status ENTERED Driving force 0.0000E+00
Moles 1.0000E+00, Mass 2.8737E+01, Volume fraction 1.0000E+00 Mass fractions:
AL 8.10000E-01 CU 1.00000E-01 SI 9.00000E-02
POLY:Hit RETURN to continue
POLY: @@ Set temperature as axis
POLY: s-a-v
... the command in full is SET_AXIS_VARIABLE
Axis number: /1/: 1
Condition /NONE/: t
Min value /0/: 500
Max value /1/: 1000
Increment /12.5/: 12.5
POLY: save tcex14 y
... the command in full is SAVE_WORKSPACES
POLY: step normal
... the command in full is STEP_WITH_OPTIONS
No initial equilibrium, using default
Step will start from axis value 1000.00
...OK
Phase Region from 1000.00 for:
LIQUID
Global test at 9.20000E+02 .... OK
Global check of adding phase at 8.41997E+02
Calculated 18 equilibria
Phase Region from 841.997 for:
LIQUID
FCC_A1
Global check of adding phase at 8.28102E+02
Calculated 5 equilibria
Phase Region from 828.102 for:
LIQUID
DIAMOND_A4
FCC_A1
Global check of adding phase at 7.94799E+02
Calculated 6 equilibria
Phase Region from 794.799 for:
LIQUID
AL2CU_C16
DIAMOND_A4
FCC_A1
Calculated 2 equilibria
Phase Region from 794.799 for:
AL2CU_C16
DIAMOND_A4
FCC_A1
Global test at 7.20000E+02 .... OK
Global test at 6.20000E+02 .... OK
Global test at 5.20000E+02 .... OK
Terminating at 500.000
Calculated 33 equilibria
*** Buffer saved on file: c:\jenkins\workspace\dev_pipeline\generate_console_examples\examples\tcex14\tcex14.POLY3
POLY: post
POLY-3 POSTPROCESSOR VERSION 3.2
Setting automatic diagram axes
POST: @@ Plot phase fractions
POST: S-D-A X T
... the command in full is SET_DIAGRAM_AXIS
POST: S-D-A Y NP(*)
... the command in full is SET_DIAGRAM_AXIS
COLUMN NUMBER /*/:
POST: S-LAB D
... the command in full is SET_LABEL_CURVE_OPTION
POST:
POST: set-title example 14a
POST:
POST: SET_EXP_FILE_FORMAT 5
POST: MAKE c:\jenkins\workspace\dev_pipeline\generate_console_examples/unite/distribution\macroResult.exp Y
... the command in full is MAKE_EXPERIMENTAL_DATAFI
POST: SET_EXP_FILE_FORMAT 10
POST:
POST: plot
... the command in full is PLOT_DIAGRAM
POST:
POST:Hit RETURN to continue
POST: @@ Plot the total enthalpy (heat)
POST: S-D-A Y HM
... the command in full is SET_DIAGRAM_AXIS
POST: S-LAB B
... the command in full is SET_LABEL_CURVE_OPTION
POST: set-title example 14b
POST:
POST:
POST: SET_EXP_FILE_FORMAT 5
POST: MAKE c:\jenkins\workspace\dev_pipeline\generate_console_examples/unite/distribution\macroResult.exp Y
... the command in full is MAKE_EXPERIMENTAL_DATAFI
POST: SET_EXP_FILE_FORMAT 10
POST:
POST: plot
... the command in full is PLOT_DIAGRAM

POST:
POST:Hit RETURN to continue
POST: @@ Plot the heat capacity. First this must be entered because
POST: @@ a function as derivatives cannot be plotted directly.
POST:
POST: ENT FUN CP=HM.T;
... the command in full is ENTER_SYMBOL
POST: S-D-A Y CP
... the command in full is SET_DIAGRAM_AXIS
POST: S-S
... the command in full is SET_SCALING_STATUS
AXIS (X, Y OR Z) : Y
AUTOMATIC SCALING (Y OR N) /N/: N
MIN VALUE : 0
MAX VALUE : 700
POST: S-A-T-S
... the command in full is SET_AXIS_TEXT_STATUS
AXIS (X, Y OR Z) : Y
AUTOMATIC AXIS TEXT (Y OR N) /N/: N
AXIS TEXT : Heat capacity [J/molK]
POST: set-title example 14c
POST:
POST:
POST: SET_EXP_FILE_FORMAT 5
POST: MAKE c:\jenkins\workspace\dev_pipeline\generate_console_examples/unite/distribution\macroResult.exp Y
... the command in full is MAKE_EXPERIMENTAL_DATAFI
POST: SET_EXP_FILE_FORMAT 10
POST:
POST: plot
... the command in full is PLOT_DIAGRAM
POST:
POST: set-inter
... the command in full is SET_INTERACTIVE_MODE
POST:
tcex15

SYS:About

Thermo-Calc / DICTRA is software package for calculation of phase diagrams,

simulation of phase transformation kinetics and much more.

Copyright Foundation for Computational Thermodynamics,

Stockholm, Sweden

Software running on Windows 64-bit wordlength

Compiler: unknown compiler
License library version: 9.7.0.0036
Linked: Tue Oct 15 12:24:46 2024

SYS:SYS:MACRO "
SYS: SET_ECHO
SYS:
SYS: @@ Simulating the solidification of a Cr-Ni alloy with
SYS: @@ the Scheil module
SYS:
SYS: @@ This is an example of a solidification simulation
SYS: @@ of a Cr-Ni alloy. There is no back diffusion in the
SYS: @@ solid, i.e. Scheil-Gulliver model is used.
SYS:
SYS: GO SCHEIL
14:53:10,111 [Thread-0] INFO LicenseManager: Initializing user: [email protected]
14:53:10,123 [Thread-0] INFO LicenseController: Running License Spring in DEV environment.
14:53:11,205 [Thread-0] INFO LicenseManager: There is an activated standalone license for [email protected] for TC-
Application
14:53:11,206 [Thread-0] INFO StandaloneLicenseController: Checking out license for: Thermo-Calc
SCHEIL: TEMPERATURE-STEP
Temperature step (C /1/: 5
SCHEIL: START-WIZARD
THERMODYNAMIC DATABASE module
Database folder:
C:\jenkins\workspace\dev_pipeline\generate_console_examples\databases\data
Current database: Steels/Fe-Alloys v11.0

VA /- DEFINED
DICTRA_FCC_A1 REJECTED
Database /TCFE11/: FEDEMO
Current database: Iron Demo Database v5.0
VA /- DEFINED
Major element or alloy: cr
Composition input in mass (weight) percent? /Y/: n
Composition will be taken to be in mole percent
1st alloying element: ni
Mole percent /1/: 10
2nd alloying element:
Temperature (C) /2000/: 2000
VA /- DEFINED
REINITIATING GES .....
CR DEFINED
NI DEFINED

This database has following phases for the defined system

BCC_A2 CBCC_A12 CHI_A12

CUB_A13 FCC_A1 GAS:G
HCP_A3 LAVES_PHASE_C14 LIQUID:L
SIGMA
Reject phase(s) /NONE/: *
BCC_A2 CBCC_A12 CHI_A12
CUB_A13 FCC_A1 GAS:G
HCP_A3 LAVES_PHASE_C14 LIQUID:L
SIGMA REJECTED
Restore phase(s):: liq bcc fcc
LIQUID:L BCC_A2 FCC_A1
RESTORED
Restore phase(s): /NONE/: NONE

........................................................
The following phases are retained in this system:

BCC_A2 FCC_A1 LIQUID:L

........................................................
OK? /Y/: y
14:53:12,332 [Thread-0] INFO JavaWrapper: *** Invoking Gibbs Energy System v6 ***
ELEMENTS .....
SPECIES ......
PHASES .......
PARAMETERS ...
FUNCTIONS ....

Use the command LIST_REFERENCES to see the list of references for assessed data
-OK-
Should any phase have a miscibility gap check? /N/:
LIQUID PHASE NAME: LIQUID
Fast diffusing components: /NONE/:
This command is a combination of CHANGE_STATUS and SET_CONDITION
to calculate directly when a phase may form by releasing one condition.
You must release one of these conditions
T=2273.15, X(NI)=0.1, P=100000, N=1 DEGREES OF FREEDOM 0
PHASE CHANGE AT 2058.59459939
BCC_A2#1 forms
Testing POLY result by global minimization procedure
Calculated 627 grid points in 0 s
CALCULATING USING NORMAL EQUILIBRIUM CONDITIONS
...OK

Phase Region from 2058.68 for:

LIQUID
Terminating at 2058.78
Calculated 4 equilibria
Phase Region from 2058.68 for:
LIQUID
Global check of adding phase at 2.05859E+03
Calculated 3 equilibria
Phase Region from 2058.59 for:
LIQUID
BCC_A2
Global test at 2.01868E+03 .... OK
Global test at 1.96868E+03 .... OK
Global test at 1.91868E+03 .... OK
Global check of removing phase at 1.89734E+03
Calculated 35 equilibria
Phase Region from 1897.34 for:
BCC_A2
Calculated 4 equilibria
*** Buffer saved on file: C:\Users\azureuser\AppData\Local\Temp\SCHEIL_4764.POLY3
POSTPROCESSOR VERSION 3.2
Setting automatic diagram axes
POSTPROCESSOR VERSION 3.2
Setting automatic diagram axes
An EXP file C:\Users\AZUREU~1\AppData\Local\Temp\SCHEIL_EQ_4764.EXP
has been created to store the equilibrium solidification results.
CALCULATING SCHEIL SOLIDFICATION
T(C) fraction solid
1785.535 0.000000
PHASE REGION:LIQUID + BCC_A2
T(C) fraction solid
1785.375 0.9239971E-03
1780.375 0.6494391E-01
1775.375 0.1226644
1770.375 0.1749130
1765.375 0.2223831
1760.375 0.2656597
1755.375 0.3052393
1750.375 0.3415456
1745.375 0.3749422
1740.375 0.4057426
1735.375 0.4342186
1730.375 0.4606065
1725.375 0.4851127
1720.375 0.5079185
1715.375 0.5291833
1710.375 0.5490480
1705.375 0.5676374
1700.375 0.5850626
1695.375 0.6014224
1690.375 0.6168054
1685.375 0.6312910
1680.375 0.6449504
1675.375 0.6578480
1670.375 0.6700418
1665.375 0.6815843
1660.375 0.6925233
1655.375 0.7029020
1650.375 0.7127599
1645.375 0.7221332
1640.375 0.7310546
1635.375 0.7395545
1630.375 0.7476604
1625.375 0.7553979
1620.375 0.7627903
1615.375 0.7698592
1610.375 0.7766247
1605.375 0.7831051
1600.375 0.7893176
1595.375 0.7952779
1590.375 0.8010009
1585.375 0.8065002
1580.375 0.8117885
1575.375 0.8168779
1570.375 0.8217793
1565.375 0.8265033
1560.375 0.8310595
1555.375 0.8354570
1550.375 0.8397046
1545.375 0.8438103
1540.375 0.8477816
1535.375 0.8516258
1530.375 0.8553497
1525.375 0.8589602
1520.375 0.8624627
1515.375 0.8658633
1510.375 0.8691676
1505.375 0.8723809
1500.375 0.8755083
1495.375 0.8785546
1490.375 0.8815245
1485.375 0.8844227
1480.375 0.8872536
1475.375 0.8900213
1470.375 0.8927303
1465.375 0.8953845
1460.375 0.8979881
1455.375 0.9005451
1450.375 0.9030587
1445.375 0.9055346
1440.375 0.9079761
1435.375 0.9103873
1430.375 0.9127724
1425.375 0.9151359
1420.375 0.9174820
1415.375 0.9198153
1410.375 0.9221406
1405.375 0.9244628
1400.375 0.9267870
1395.375 0.9291184
1390.375 0.9314626
1385.375 0.9338254
1380.375 0.9362126
1375.375 0.9386303
 1370.375 0.9410850
1365.375 0.9435828
1360.375 0.9461303
1355.375 0.9487336
1350.375 0.9513987
1345.375 0.9541312
1344.897 0.9543838
PHASE REGION:BCC_A2 + FCC_A1
T(C) fraction solid
1344.738 1.000000
Calculating properties ...
Liquidus temperature: 2058.595 K
Solidus temperature: 1617.888 K

..................................................... ......
The following axis variables are available
T - Temperature in Celsius
NL/BL/VL - Mole/mass/volume fraction of liquid
NS/BS/VS - Mole/mass/volume fraction of all solid phases
NS(ph)/BS(ph) - Mole/mass fraction of a solid phase
VS(ph) - Volume fraction of a solid phase
W(ph,el) - Weight fraction of an element in a phase
X(ph,el) - Mole fraction of an element in a phase
Y(ph,el) - Site fraction of an element in a phase
NN(ph,el) - Distribution of an element in a phase
NH/BH - Heat release and Latent heat per mole/gram
CP/BCP - Apparent heat capacity per mole/gram
NV/NV(ph) - Molar volume of the system or a phase
DS/DS(ph) - Average density of the system or a phase
BT - Apparent volumetric TEC of the system
DVIS(ph) - Dynamic viscosity of a phase
KVIS(ph) - Kinematic viscosity of a phase
SURF(ph) - Surface tension of a liquid phase
ELRS/ELRS(ph) - Electrical resistivity of the system or a phase
ELCD/ELCD(ph) - Electrical conductivity of the system or a phase
THCD/THCD(ph) - Thermal conductivity of the system or a phase
THRS/THRS(ph) - Thermal resistivity of the system or a phase
THDF/THDF(ph) - Thermal diffusivity of the system or a phase
DGV - Driving force for evaporation
DHV - Evaporation enthalpy
MMG - Molar mass of gas
XAVG(el) - Mole fraction of an element in solid phases
WAVG(el) - Mass fraction of an element in solid phases
"el" and "ph" are name of element and phase, respectively
"*" can be used as a wild character for "el" and "ph"
................................................................
POST:Hit RETURN to continue
POST: s-d-a x t
POST: s-d-a y nh
POST:
POST: SET_EXP_FILE_FORMAT 5
POST: MAKE c:\jenkins\workspace\dev_pipeline\generate_console_examples/unite/distribution\macroResult.exp Y
POST: SET_EXP_FILE_FORMAT 10
POST:
POST: plot,,,,,,,,,,
POST: set-inter
POST:
tcex16

SYS:About

Thermo-Calc / DICTRA is software package for calculation of phase diagrams,

simulation of phase transformation kinetics and much more.

Copyright Foundation for Computational Thermodynamics,

Stockholm, Sweden

Software running on Windows 64-bit wordlength

Compiler: unknown compiler
License library version: 9.7.0.0036
Linked: Tue Oct 15 12:24:46 2024

SYS:SYS:MACRO
SYS: set-echo
SYS:
SYS: @@ Second order transition of the Al-Fe system
SYS:
SYS: @@ This example calculates the second order transition
SYS: @@ line in the Bcc field of the Al-Fe system.
SYS:
SYS: @@ Note that an SSOL database license is required to run
SYS: @@ the example.
SYS:
SYS: SET-LOG ex16,,
SYS: GO DA
... the command in full is GOTO_MODULE
14:54:34,943 [Thread-0] INFO LicenseManager: Initializing user: [email protected]
14:54:34,958 [Thread-0] INFO LicenseController: Running License Spring in DEV environment.
14:54:36,044 [Thread-0] INFO LicenseManager: There is an activated standalone license for [email protected] for TC-
Application
THERMODYNAMIC DATABASE module
Database folder:
C:\jenkins\workspace\dev_pipeline\generate_console_examples\databases\data
Current database: Steels/Fe-Alloys v11.0

VA /- DEFINED
DICTRA_FCC_A1 REJECTED
TDB_TCFE11: SW SSOL7
... the command in full is SWITCH_DATABASE
Current database: SGTE Alloy Solutions v7.0
VA DEFINED
BCC_B2 FCC_L12 FCC_4SL
HCP_ORD GAS:G REJECTED
A2_BCC B2_BCC REJECTED
*** WARNING: This database cannot be used with GES6, temporarily reverting to G
ES5
TDB_SSOL7: D-SYS AL FE
... the command in full is DEFINE_SYSTEM
AL FE DEFINED
TDB_SSOL7: REJ PH /ALL
... the command in full is REJECT
LIQUID:L FCC_A1 BCC_A2
B2 HCP_A3 HCP_ZN
DHCP DIAMOND_A4 BCT_A5
TETRAGONAL_U CBCC_A12 CUB_A13
ORTHORHOMBIC_A20 RHOMBO_C19 LAVES_C14
C14_LAVES LAVES_C15 LAVES_C36
M4N ALM_D019 ALCE_AMORPHOUS
ALCR2_C11B ALCU_THETA AL2FE
AL5FE2 AL5FE4 AL13FE4
ALLI AL4MN AL6MN
AL11MN4 AL12MN ALNB3
AL3NB AL3NI2 AL3PD2_D513
ALPD_B2 AL2PD5 ALPD2_C37
ALPT3 ALTI CR3SI_A15
D_GAMMA FEPD FEPD3
FESB FEU6 FE2U
FE23Y6 FE2Y FEUZR_DELTA
FEZR2 FEZR3 REJECTED
TDB_SSOL7: @@ The BCC phase has B2 ordering in this system.
TDB_SSOL7: @@ Note that this is modelled with two sublattices with
TDB_SSOL7: @@ both components in both sublattices
TDB_SSOL7:
TDB_SSOL7: REST PH LIQ BCC_B2 BCC_A2
... the command in full is RESTORE
LIQUID:L BCC_B2 BCC_A2
RESTORED
TDB_SSOL7: LI-SYS
... the command in full is LIST_SYSTEM
ELEMENTS, SPECIES, PHASES OR CONSTITUENTS: /CONSTITUENT/:
LIQUID:L :AL FE:
BCC_A2 :AL FE:VA:
BCC_B2 :AL FE:AL FE:VA:
TDB_SSOL7: GET
... the command in full is GET_DATA
REINITIATING GES .....
ELEMENTS .....
SPECIES ......
PHASES .......
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
Creating a new composition set BCC_B2#2
PARAMETERS ...
FUNCTIONS ....

Use the command LIST_REFERENCES to see the list of references for assessed data
-OK-
TDB_SSOL7: GO P-3
... the command in full is GOTO_MODULE
14:54:38,703 [Thread-0] INFO StandaloneLicenseController: Checking out license for: Thermo-Calc

POLY version 3.32

POLY: li-st p
 ... the command in full is LIST_STATUS
*** STATUS FOR ALL PHASES
PHASE STATUS DRIVING FORCE MOLES
BCC_B2#2 ENTERED 0.000000E+00 0.000000E+00
BCC_B2#1 ENTERED 0.000000E+00 0.000000E+00
LIQUID ENTERED 0.000000E+00 0.000000E+00
POLY:
POLY: advanced global_minimization y 10000
... the command in full is ADVANCED_OPTIONS
Settings for global minimization:
POLY:
POLY: @@ Set conditions where the BCC phase should be ordered
POLY: SET-COND P=1E5,N=1,T=400,X(AL)=.4
... the command in full is SET_CONDITION
POLY: COMP-EQ
... the command in full is COMPUTE_EQUILIBRIUM
Using global minimization procedure
Calculated 10026 grid points in 0 s
Found the set of lowest grid points in 0 s
Calculated POLY solution 0 s, total time 0 s
POLY: @@ Use option N in order to see how Al and Fe distribute
POLY: @@ on the sublattices
POLY:
POLY: LIST-EQ
... the command in full is LIST_EQUILIBRIUM
OUTPUT TO SCREEN OR FILE /SCREEN/:
Options /VWCS/: N
Output from POLY-3, equilibrium = 1, label A0 , database: SSOL7
Conditions:
P=100000, N=1, T=400, X(AL)=0.4
DEGREES OF FREEDOM 0
Temperature 400.00 K ( 126.85 C), Pressure 1.000000E+05
Number of moles of components 1.00000E+00, Mass in grams 4.43010E+01
Total Gibbs energy -3.81486E+04, Enthalpy -2.55850E+04, Volume 0.00000E+00
Component Moles W-Fraction Activity Potential Ref.stat
AL 4.0000E-01 2.4362E-01 4.1973E-08 -5.6493E+04 SER
FE 6.0000E-01 7.5638E-01 4.1248E-04 -2.5919E+04 SER
BCC_B2#2 ORD Status ENTERED Driving force 0.0000E+00
Moles 1.0000E+00, Mass 4.4301E+01, Volume fraction 0.0000E+00 Mass fractions:
FE 7.56376E-01 AL 2.43624E-01
Constitution:
Sublattice 1, Number of sites 5.0000E-01
AL 7.99996E-01 FE 2.00004E-01
Sublattice 2, Number of sites 5.0000E-01
FE 9.99996E-01 AL 4.22881E-06
Sublattice 3, Number of sites 3.0000E+00
VA 1.00000E+00
POLY:Hit RETURN to continue
POLY: @@ Change the condition of the Al amount so that the
POLY: @@ site-fractions in the two sublattices will have a
POLY: @@ certain difference. If they are the same, the BCC
POLY: @@ phase is disordered. BCC_B2#2 is the default
POLY: @@ ordered phase.
POLY:
POLY: SET-COND X(AL)=NONE
... the command in full is SET_CONDITION
POLY: SET-COND Y(BCC_B2#2,FE#1)-Y(BCC_B2#2,FE#2)=-0.1
... the command in full is SET_CONDITION
POLY: C-S P BCC_B2#1=SUS
... the command in full is CHANGE_STATUS
POLY: COMP-EQ
... the command in full is COMPUTE_EQUILIBRIUM
Normal POLY minimization, not global
Testing POLY result by global minimization procedure
26 ITS, CPU TIME USED 0 SECONDS
POLY: LIST-EQ
... the command in full is LIST_EQUILIBRIUM
OUTPUT TO SCREEN OR FILE /SCREEN/:
Options /VWNS/:Hit RETURN to continue
Options /VWNS/: @@ Set a smaller difference. This is as close to the
Output from POLY-3, equilibrium = 1, label A0 , database: SSOL7
Conditions:
P=100000, N=1, T=400, Y(BCC_B2#2,FE)-Y(BCC_B2#2,FE#2)=-0.1
DEGREES OF FREEDOM 0
Temperature 400.00 K ( 126.85 C), Pressure 1.000000E+05
Number of moles of components 1.00000E+00, Mass in grams 5.36842E+01
Total Gibbs energy -1.86969E+04, Enthalpy -4.69474E+03, Volume 0.00000E+00
Component Moles W-Fraction Activity Potential Ref.stat
AL 7.4926E-02 3.7658E-02 7.3790E-14 -1.0056E+05 SER
FE 9.2507E-01 9.6234E-01 2.6569E-02 -1.2066E+04 SER
BCC_B2#2 ORD Status ENTERED Driving force 0.0000E+00
Moles 1.0000E+00, Mass 5.3684E+01, Volume fraction 0.0000E+00 Mass fractions:
FE 9.62342E-01 AL 3.76585E-02
Constitution:
Sublattice 1, Number of sites 5.0000E-01
FE 8.75074E-01 AL 1.24926E-01
Sublattice 2, Number of sites 5.0000E-01
FE 9.75074E-01 AL 2.49265E-02
Sublattice 3, Number of sites 3.0000E+00
VA 1.00000E+00
POLY: @@ second order transition as it is possible to be
POLY:
POLY: SET-COND Y(BCC_B2#2,FE#1)-Y(BCC_B2#2,FE#2)=1E-4
... the command in full is SET_CONDITION
POLY: COMP-EQ
... the command in full is COMPUTE_EQUILIBRIUM
Normal POLY minimization, not global
Testing POLY result by global minimization procedure
Using already calculated grid
14 ITS, CPU TIME USED 0 SECONDS
POLY: @@ Now vary the temperature using these conditions
POLY: SET-AXIS-VAR 1
... the command in full is SET_AXIS_VARIABLE
Condition /NONE/: T
Min value /0/: 400
Max value /1/: 2000
Increment /40/: 10
POLY: @@ Always save before STEP or MAP (unless you want to
POLY: @@ overlay the new results on some previous results)
POLY:
POLY: SAVE tcex16 Y
... the command in full is SAVE_WORKSPACES
POLY: STEP NORMAL
... the command in full is STEP_WITH_OPTIONS
No initial equilibrium, using default
Step will start from axis value 400.000
...OK
Phase Region from 400.000 for:
BCC_B2#2
Global test at 4.80000E+02 .... OK
Global test at 5.80000E+02 .... OK
Global test at 6.80000E+02 .... OK
Global test at 7.80000E+02 .... OK
Global test at 8.80000E+02 .... OK
Global test at 9.80000E+02 .... OK
Global test at 1.08000E+03 .... OK
Global test at 1.18000E+03 .... OK
Global test at 1.28000E+03 .... OK
Global test at 1.38000E+03 .... OK
Global test at 1.48000E+03 .... OK
Global test at 1.58000E+03 .... OK
Global check of adding phase at 1.64515E+03
Calculated 127 equilibria
Phase Region from 1645.15 for:
LIQUID
BCC_B2#2
Global check of removing phase at 1.64515E+03
Calculated 3 equilibria
Phase Region from 1645.15 for:
BCC_B2#2
Global check of adding phase at 1.64515E+03
Calculated 3 equilibria
Phase Region from 1645.15 for:
LIQUID
BCC_B2#2
Calculated 3 equilibria
Sorry cannot continue 0 189 1 1.6451539E+03
*** Buffer saved on file: c:\jenkins\workspace\dev_pipeline\generate_console_examples\examples\tcex16\tcex16.POLY3
POLY: POST
POLY-3 POSTPROCESSOR VERSION 3.2
Setting automatic diagram axes
POST: SET-DIA-AXIS X X(BCC_B2#2,FE)
... the command in full is SET_DIAGRAM_AXIS
POST: SET-DIA-AXIS Y T-K
... the command in full is SET_DIAGRAM_AXIS
POST: SET-SCAL X N 0 1
... the command in full is SET_SCALING_STATUS
POST: SET-SCAL Y N 400 2000
... the command in full is SET_SCALING_STATUS
POST:
POST: set-title example 16a
POST:
POST: SET_EXP_FILE_FORMAT 5
POST: MAKE c:\jenkins\workspace\dev_pipeline\generate_console_examples/unite/distribution\macroResult.exp Y
... the command in full is MAKE_EXPERIMENTAL_DATAFI
POST: SET_EXP_FILE_FORMAT 10
POST:
POST: PLOT
... the command in full is PLOT_DIAGRAM

POST:
POST:Hit RETURN to continue
POST: @@ Write on file to plot with a phase diagram
POST: MAKE TCEX16
... the command in full is MAKE_EXPERIMENTAL_DATAFI
POST:
POST: BACK
POLY: GO DA
... the command in full is GOTO_MODULE
TDB_SSOL7: @@ Get data for all phases stable in Al-Fe
TDB_SSOL7: REJ-SYS
... the command in full is REJECT
 VA DEFINED
BCC_B2 FCC_L12 FCC_4SL
HCP_ORD GAS:G REJECTED
A2_BCC B2_BCC REJECTED
REINITIATING GES .....
TDB_SSOL7: D-SYS AL FE
... the command in full is DEFINE_SYSTEM
AL FE DEFINED
TDB_SSOL7: L-SYS
... the command in full is LIST_SYSTEM
ELEMENTS, SPECIES, PHASES OR CONSTITUENTS: /CONSTITUENTS/: CONSTITUENT
LIQUID:L :AL FE:
FCC_A1 :AL FE:VA:
BCC_A2 :AL FE:VA:
B2 :AL:VA:
HCP_A3 :AL FE:VA:
HCP_ZN :AL FE:VA:
DHCP :AL:VA:
DIAMOND_A4 :AL:
BCT_A5 :AL:
TETRAGONAL_U :FE:
CBCC_A12 :AL FE:VA:
CUB_A13 :AL FE:VA:
ORTHORHOMBIC_A20 :FE:
RHOMBO_C19 :AL:
LAVES_C14 :AL FE:AL FE:
C14_LAVES :FE:FE:
LAVES_C15 :AL FE:AL FE:
LAVES_C36 :AL:AL:
M4N :FE:VA:
ALM_D019 :AL:AL:
ALCE_AMORPHOUS :AL:
ALCR2_C11B :AL:AL:
ALCU_THETA :AL:AL:
AL2FE :AL:FE:
AL5FE2 :AL:FE:
AL5FE4 :AL FE:
AL13FE4 :AL:FE:AL VA:
ALLI :AL:VA:
AL4MN :AL:FE:
AL6MN :AL:FE:
AL11MN4 :AL:FE:
AL12MN :AL:FE:
ALNB3 :AL:AL:
AL3NB :AL:AL:
AL3NI2 :AL:AL:VA:
AL3PD2_D513 :AL:AL:
ALPD_B2 :AL:VA:
AL2PD5 :AL:AL:
ALPD2_C37 :AL:AL:
ALPT3 :AL:AL:
ALTI :AL:AL:
CR3SI_A15 :FE:AL:VA:
D_GAMMA :AL:
FEPD :FE:FE:
FEPD3 :FE:FE:
FESB :FE:FE:
FEU6 :FE:FE:
FE2U :FE:FE:
FE23Y6 :FE:FE:
FE2Y :FE:FE:
FEUZR_DELTA :FE:FE:
FEZR2 :FE:FE:
FEZR3 :FE:FE:
TDB_SSOL7: REJ PH /ALL
... the command in full is REJECT
LIQUID:L FCC_A1 BCC_A2
B2 HCP_A3 HCP_ZN
DHCP DIAMOND_A4 BCT_A5
TETRAGONAL_U CBCC_A12 CUB_A13
ORTHORHOMBIC_A20 RHOMBO_C19 LAVES_C14
C14_LAVES LAVES_C15 LAVES_C36
M4N ALM_D019 ALCE_AMORPHOUS
ALCR2_C11B ALCU_THETA AL2FE
AL5FE2 AL5FE4 AL13FE4
ALLI AL4MN AL6MN
AL11MN4 AL12MN ALNB3
AL3NB AL3NI2 AL3PD2_D513
ALPD_B2 AL2PD5 ALPD2_C37
ALPT3 ALTI CR3SI_A15
D_GAMMA FEPD FEPD3
FESB FEU6 FE2U
FE23Y6 FE2Y FEUZR_DELTA
FEZR2 FEZR3 REJECTED
TDB_SSOL7: REST PH LIQ BCC_B2 FCC_A1 BCC_A2 AL13FE4 AL2FE AL5FE2 AL5FE4
... the command in full is RESTORE
LIQUID:L BCC_B2 FCC_A1
BCC_A2 AL13FE4 AL2FE
AL5FE2 AL5FE4 RESTORED
TDB_SSOL7: GET
... the command in full is GET_DATA
REINITIATING GES .....
ELEMENTS .....
SPECIES ......
PHASES .......
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
Creating a new composition set BCC_B2#2
PARAMETERS ...
FUNCTIONS ....
Use the command LIST_REFERENCES to see the list of references for assessed data
-OK-
TDB_SSOL7: GO P-3
... the command in full is GOTO_MODULE
POLY version 3.32
POLY: @@ Calculate an equilibrium where BCC is ordered
POLY: S-C T=1300,P=1E5,N=1,X(AL)=.3
... the command in full is SET_CONDITION
POLY: C-E
 ... the command in full is COMPUTE_EQUILIBRIUM
Using global minimization procedure
Calculated 10655 grid points in 0 s
Found the set of lowest grid points in 0 s
Calculated POLY solution 0 s, total time 0 s
POLY: @@ List the equilibrium. Note that option N gives the
POLY: @@ constitution of the BCC phase and this shows that the
POLY: @@ site-fractions are different in the two sublattices,
POLY: @@ i.e. the BCC is ordered
POLY:
POLY: L-E
... the command in full is LIST_EQUILIBRIUM
OUTPUT TO SCREEN OR FILE /SCREEN/:
Options /VWNS/: N
Output from POLY-3, equilibrium = 1, label A0 , database: SSOL7
Conditions:
T=1300, P=100000, N=1, X(AL)=0.3
DEGREES OF FREEDOM 0
Temperature 1300.00 K ( 1026.85 C), Pressure 1.000000E+05
Number of moles of components 1.00000E+00, Mass in grams 4.71875E+01
Total Gibbs energy -8.63003E+04, Enthalpy 1.26381E+04, Volume 0.00000E+00
Component Moles W-Fraction Activity Potential Ref.stat
AL 3.0000E-01 1.7154E-01 3.1606E-05 -1.1200E+05 SER
FE 7.0000E-01 8.2846E-01 9.4427E-04 -7.5285E+04 SER
BCC_B2#2 ORD Status ENTERED Driving force 0.0000E+00
Moles 1.0000E+00, Mass 4.7187E+01, Volume fraction 0.0000E+00 Mass fractions:
FE 8.28459E-01 AL 1.71541E-01
Constitution:
Sublattice 1, Number of sites 5.0000E-01
FE 5.22550E-01 AL 4.77450E-01
Sublattice 2, Number of sites 5.0000E-01
FE 8.77450E-01 AL 1.22550E-01
Sublattice 3, Number of sites 3.0000E+00
VA 1.00000E+00
POLY:Hit RETURN to continue
POLY: @@ Set axis
POLY: S-A-V 1 X(AL)
... the command in full is SET_AXIS_VARIABLE
Min value /0/: 0
Max value /1/: 1
Increment /.025/: .025
POLY: S-A-V 2 T
... the command in full is SET_AXIS_VARIABLE
Min value /0/: 400
Max value /1/: 2000
Increment /40/: 25
POLY: SAVE tcex16 Y
... the command in full is SAVE_WORKSPACES
This file contains results from a previous STEP or MAP command.
The SAVE command will save the current status of the program but destroy
the results from the previous STEP or MAP commands.
POLY: MAP
Version S mapping is selected
Generating start equilibrium 1
Generating start equilibrium 2
Generating start equilibrium 3
Generating start equilibrium 4
Generating start equilibrium 5
Generating start equilibrium 6
Generating start equilibrium 7
Generating start equilibrium 8
Generating start equilibrium 9
Generating start equilibrium 10
Generating start equilibrium 11
Generating start equilibrium 12
Organizing start points
Using ADDED start equilibria
Generating start point 1
Generating start point 2
Generating start point 3
Generating start point 4
Generating start point 5
Generating start point 6
Generating start point 7
Generating start point 8
Generating start point 9
Generating start point 10
Working hard
Generating start point 11
Generating start point 12
Generating start point 13
Generating start point 14
Trying global minimization! 3
Generating start point 15
Generating start point 16
Generating start point 17
Generating start point 18
Generating start point 19
Generating start point 20
Working hard
Generating start point 21
Generating start point 22
Generating start point 23
Generating start point 24
Generating start point 25
Generating start point 26
Trying global minimization! 3
Generating start point 27
Generating start point 28
Phase region boundary 1 at: 5.828E-01 4.100E+02
** AL2FE
BCC_B2#2
Calculated.. 2 equilibria
Terminating at axis limit.
Phase region boundary 2 at: 5.829E-01 4.000E+02
** AL2FE
BCC_B2#2
Calculated. 40 equilibria
Phase region boundary 3 at: 6.023E-01 1.368E+03
** AL2FE
** AL5FE4
BCC_B2#2
Phase region boundary 4 at: 5.672E-01 1.368E+03
** AL5FE4
BCC_B2#2
Calculated. 7 equilibria
Phase region boundary 5 at: 5.452E-01 1.496E+03
** LIQUID
** AL5FE4
BCC_B2#2
Phase region boundary 6 at: 5.550E-01 1.496E+03
** LIQUID
BCC_B2#2
Calculated 50 equilibria
Phase region boundary 7 at: 5.842E-01 1.496E+03
** LIQUID
AL5FE4
Calculated. 6 equilibria
Phase region boundary 8 at: 6.593E-01 1.430E+03
** LIQUID
** AL5FE2
AL5FE4
Phase region boundary 9 at: 6.744E-01 1.430E+03
** AL5FE2
AL5FE4
Calculated. 2 equilibria
Phase region boundary 10 at: 6.740E-01 1.428E+03
** AL2FE
** AL5FE2
AL5FE4
Phase region boundary 11 at: 6.502E-01 1.428E+03
** AL2FE
AL5FE4
Calculated. 4 equilibria
Terminating at known equilibrium
Phase region boundary 12 at: 6.905E-01 1.428E+03
** AL2FE
AL5FE2
Calculated.. 43 equilibria
Terminating at axis limit.
Phase region boundary 13 at: 6.993E-01 1.430E+03
LIQUID
** AL5FE2
Calculated. 12 equilibria
Phase region boundary 14 at: 7.362E-01 1.424E+03
LIQUID
** AL13FE4
** AL5FE2
Phase region boundary 15 at: 7.556E-01 1.424E+03
LIQUID
** AL13FE4
Calculated. 24 equilibria
Phase region boundary 16 at: 8.723E-01 9.271E+02
LIQUID
** AL13FE4
** FCC_A1
Phase region boundary 17 at: 9.955E-01 9.271E+02
LIQUID
** FCC_A1
Calculated 10 equilibria
Phase region boundary 18 at: 8.813E-01 9.271E+02
AL13FE4
** FCC_A1
Calculated.. 23 equilibria
Terminating at axis limit.
Phase region boundary 19 at: 7.337E-01 1.424E+03
** AL13FE4
AL5FE2
Calculated.. 42 equilibria
Terminating at axis limit.
Phase region boundary 20 at: 5.828E-01 4.100E+02
** AL2FE
BCC_B2#2
Calculated. 40 equilibria
Terminating at known equilibrium
Phase region boundary 21 at: 8.364E-03 1.237E+03
BCC_B2#1
** FCC_A1
Calculated 19 equilibria
Phase region boundary 22 at: 8.364E-03 1.237E+03
BCC_B2#1
** FCC_A1
Calculated 28 equilibria
Phase region boundary 23 at: 3.562E-01 1.702E+03
** LIQUID
BCC_B2#1
Calculated 35 equilibria
Phase region boundary 24 at: 3.562E-01 1.702E+03
 ** LIQUID
BCC_B2#1
Calculated. 17 equilibria
Terminating at known equilibrium
Phase region boundary 25 at: 5.828E-01 4.100E+02
** AL2FE
BCC_B2#2
Calculated.. 2 equilibria
Terminating at known equilibrium
Terminating at axis limit.
Phase region boundary 26 at: 5.828E-01 4.100E+02
** AL2FE
BCC_B2#2
Calculated. 40 equilibria
Terminating at known equilibrium
Phase region boundary 27 at: 8.825E-01 4.100E+02
** AL13FE4
FCC_A1
Calculated.. 2 equilibria
Terminating at known equilibrium
Terminating at axis limit.
Phase region boundary 28 at: 8.825E-01 4.100E+02
** AL13FE4
FCC_A1
Calculated. 22 equilibria
Terminating at known equilibrium
Phase region boundary 29 at: 8.825E-01 4.100E+02
** AL13FE4
FCC_A1
Calculated.. 2 equilibria
Terminating at known equilibrium
Terminating at axis limit.
Phase region boundary 30 at: 8.825E-01 4.100E+02
** AL13FE4
FCC_A1
Calculated. 22 equilibria
Terminating at known equilibrium
Phase region boundary 31 at: 5.820E-01 9.367E+02
** AL2FE
BCC_B2#2
Calculated.. 23 equilibria
Terminating at known equilibrium
Terminating at axis limit.
Phase region boundary 32 at: 5.820E-01 9.367E+02
** AL2FE
BCC_B2#2
Calculated. 19 equilibria
Terminating at known equilibrium
Phase region boundary 33 at: 8.765E-01 9.367E+02
LIQUID
** AL13FE4
Calculated. 2 equilibria
Terminating at known equilibrium
Phase region boundary 34 at: 8.765E-01 9.367E+02
LIQUID
** AL13FE4
Calculated. 27 equilibria
Terminating at known equilibrium
Phase region boundary 35 at: 1.862E-02 1.463E+03
** BCC_B2#1
FCC_A1
Calculated 28 equilibria
Phase region boundary 36 at: 1.862E-02 1.463E+03
** BCC_B2#1
FCC_A1
Calculated 12 equilibria
Phase region boundary 37 at: 6.298E-01 1.463E+03
LIQUID
** AL5FE4
Calculated. 3 equilibria
Terminating at known equilibrium
Phase region boundary 38 at: 6.298E-01 1.463E+03
LIQUID
** AL5FE4
Calculated. 7 equilibria
Calculated 7 equilibria
Phase region boundary 39 at: 6.298E-01 1.463E+03
LIQUID
** AL5FE4
Calculated. 6 equilibria
Terminating at known equilibrium
Phase region boundary 40 at: 1.032E-02 1.813E+03
LIQUID
** BCC_B2#1
Calculated 13 equilibria
Phase region boundary 41 at: 1.032E-02 1.813E+03
LIQUID
** BCC_B2#1
Calculated. 44 equilibria
Calculated 44 equilibria
Phase region boundary 42 at: 1.032E-02 1.813E+03
LIQUID
** BCC_B2#1
Calculated 44 equilibria
Phase region boundary 43 at: 3.201E-01 1.728E+03
LIQUID
** BCC_B2#1
 Calculated 34 equilibria
Phase region boundary 44 at: 3.201E-01 1.728E+03
LIQUID
** BCC_B2#1
Calculated. 20 equilibria
Calculated 20 equilibria
Phase region boundary 45 at: 3.201E-01 1.728E+03
LIQUID
** BCC_B2#1
Calculated 19 equilibria
Phase region boundary 46 at: 6.421E-01 1.451E+03
LIQUID
** AL5FE4
Calculated. 7 equilibria
Calculated 7 equilibria
Phase region boundary 47 at: 6.421E-01 1.451E+03
LIQUID
** AL5FE4
Calculated. 6 equilibria
Terminating at known equilibrium
Phase region boundary 48 at: 6.421E-01 1.451E+03
LIQUID
** AL5FE4
Calculated. 3 equilibria
Terminating at known equilibrium
Phase region boundary 49 at: 8.763E-01 9.396E+02
LIQUID
** AL13FE4
Calculated. 28 equilibria
Terminating at known equilibrium
Phase region boundary 50 at: 8.763E-01 9.396E+02
LIQUID
** AL13FE4
Calculated. 2 equilibria
Terminating at known equilibrium
*** BUFFER SAVED ON FILE: c:\jenkins\workspace\dev_pipeline\generate_console_examples\examples\tcex16\tcex16.POLY3
CPU time for mapping 7 seconds
POLY:
POLY: POST
POLY-3 POSTPROCESSOR VERSION 3.2
Setting automatic diagram axes
POST:
POST: S-D-A X M-F FE
... the command in full is SET_DIAGRAM_AXIS
POST: S-D-A Y T
... the command in full is SET_DIAGRAM_AXIS
POST: @@ Append the previous line for the 2nd order transition
POST: A-E-D Y TCEX16
... the command in full is APPEND_EXPERIMENTAL_DATA
PROLOGUE NUMBER: /0/: 0
DATASET NUMBER(s): /-1/: 1
POST: set-title example 16b
POST:
POST:
POST: SET_EXP_FILE_FORMAT 5
POST: MAKE c:\jenkins\workspace\dev_pipeline\generate_console_examples/unite/distribution\macroResult.exp Y
... the command in full is MAKE_EXPERIMENTAL_DATAFI
POST: SET_EXP_FILE_FORMAT 10
POST:
POST: plot
... the command in full is PLOT_DIAGRAM

POST:
POST: set-inter
... the command in full is SET_INTERACTIVE_MODE
POST:
tcex17

SYS:About

Thermo-Calc / DICTRA is software package for calculation of phase diagrams,

simulation of phase transformation kinetics and much more.

Copyright Foundation for Computational Thermodynamics,

Stockholm, Sweden

Software running on Windows 64-bit wordlength

Compiler: unknown compiler
License library version: 9.7.0.0036
Linked: Tue Oct 15 12:24:46 2024

SYS:SYS:MACRO
SYS: set-echo
SYS:
SYS: @@ The pseudo-binary system - CaO-SiO2
SYS:
SYS: @@ This example calculates the pseudo-binary system
SYS: @@ CaO-SiO2 using the Oxide Demo database.
SYS:
SYS: set-log ex17,,,,
SYS: go da
... the command in full is GOTO_MODULE
14:55:46,897 [Thread-0] INFO LicenseManager: Initializing user: [email protected]
14:55:46,910 [Thread-0] INFO LicenseController: Running License Spring in DEV environment.
14:55:47,951 [Thread-0] INFO LicenseManager: There is an activated standalone license for [email protected] for TC-
Application
THERMODYNAMIC DATABASE module
Database folder:
C:\jenkins\workspace\dev_pipeline\generate_console_examples\databases\data
Current database: Steels/Fe-Alloys v11.0

VA /- DEFINED
DICTRA_FCC_A1 REJECTED
TDB_TCFE11: @@ This database can be used both for pseudobinary
TDB_TCFE11: @@ systems like the one in this case, CaO-SiO2, or
TDB_TCFE11: @@ for full ternary systems like Ca-Fe-O.
TDB_TCFE11:
TDB_TCFE11: sw OXDEMO
... the command in full is SWITCH_DATABASE Current database: Oxide Demo Database v5.0

VA /- DEFINED
TDB_OXDEMO: @@ Note that /- represents the electron.
TDB_OXDEMO: d-sys ca si o
... the command in full is DEFINE_SYSTEM
CA SI O
DEFINED
TDB_OXDEMO: l-sys
... the command in full is LIST_SYSTEM
ELEMENTS, SPECIES, PHASES OR CONSTITUENTS: /CONSTITUENT/: CONSTITUENTS
BCC_A2 :CA SI:O VA:
#Body-Centered Cubic (W, A2, bcc) #cI2 #Im-3m # #602e7f15105f8553a825b4e4
CA2SIO4_ALPHA_A:I :CA+2:CA+2:SIO4-4:
#Ca2SiO4 #hP24 #P6_3/mmc #This is 2CaO.SiO2 and 3CaO.P2O5.
#602eac57674ba8b79b43f865
CA2SIO4_ALPHA_PRIME:I :CA+2:CA+2:SIO4-4:
#K2CoCl4 #oP84 #Pna2_1 #This is 2CaO.SiO2. #602eacaf674ba8b79b43f866
CRISTOBALITE:I :SI+4:SIO4-4:
#Ideal beta-Cristobalite (SiO2, C9) #cF24 #Fd-3m #SiO2 with AlPO4
solubility. #602e7f15105f8553a825b559
DIAMOND_FCC_A4 :SI:VA O:
#Diamond (A4) #cF8 #Fd-3m #This is Silicon #602e7f15105f8553a825b4e8
FCC_A1 :CA SI:O VA:
#Face-Centered Cubic (Cu, A1, fcc) #cF4 #Fm-3m #This is FCC_A1 solid
solution and TiO and VO cubic oxides. #602e7f15105f8553a825b4d9
GAS:G :CA CA1O1 CA2 O O1SI1 O2 O2SI1 O2SI2 O3 SI SI2 SI3:
#Gas # # # #6038cfcf41046d48150aa2e6
HALITE:I :CA+2 VA:O-2:
#Rock Salt (NaCl, B1) #cF8 #Fm-3m #This is CaO, CoO, FeO, MgO, MnO and
NiO #602e7f15105f8553a825b4f8
HATRURITE:I :CA+2:SIO4-4:O-2:
#Ca3(SiO4)O-b #hR81 #R3m #This is 3CaO.SiO2 #602eadc3674ba8b79b43f86a
HCP_A3 :CA SI:O VA:
#Hexagonal Close Packed (Mg, A3, hcp) #hP2 #P6_3/mmc #HCP_A3 also
describes hexagonal carbides and nitrades. #602e7f15105f8553a825b4e6
IONIC_LIQ:Y :CA+2 SI+4:O-2 SIO4-4 VA SIO2:
#Liquid # # #Liquid metal and slag mixture. #6038cfda41046d48150aa2e7
LARNITE:I :CA+2:SI+4:O-2:
#Parawollastonite (CaSiO3, S33(II)) #mP60 #P2_1/c #This is 2CaO.SiO2
(metastable at 1 atm) #602e7f15105f8553a825b68e
OLIVINE:I :CA+2:CA+2:SI+4:O-2:
#Forsterite (Mg2SiO4, S12) #oP28 #Pnma #This is Calcio-olivine (Ca2SiO4)
- Co2SiO4 - Fayalite (Fe2SiO4) - Forsterite (Mg2SiO4) - Tephroite
(Mn2SiO4) - Ni2SiO4 - Kirschsteinite (CaFeSiO4) - Monticellite (CaMgSiO4)
solid solution dissolving Cr and Cu. #602e7f15105f8553a825b684
PROTO_PYROXENE:I :CA+2:SI+4:O-2:
#MgSiO3 #oP40 #Pbcn #This is proto- enstatite (MgSiO3) and proto-diopside
(CaMgSi2O6) dissolving Co, Cr, and Fe. #602ead24674ba8b79b43f867
PSEUDO_WOLLASTONITE:I :CA+2:SI+4:O-2:
#CaSiO3 #mS120 #C2/c #This is CaO.SiO2 #602ead45674ba8b79b43f868
QUARTZ:I :SI+4:SIO4-4:
#alpha-Quartz (low Quartz) #hP9 #P3_121 #SiO2 with AlPO4 solubility.
#602e7f15105f8553a825b6e2
RANKINITE:I :CA+2:SI+4:O-2:
#3CaO.2SiO2 #mP48 #P2_1/c # #602eaf3286932e6d2e4f532d
TRIDYMITE:I :SI+4:SIO4-4:
#Monoclinic (Cc) Low Tridymite (SiO2) #mS144 #Cc #SiO2 with AlPO4
solubility. #602e7f15105f8553a825b82e
WOLLASTONITE:I :CA+2:SI+4:O-2:
#Wollastonite (CaSiO3) #aP30 #P-1 #This is CaO.SiO2
#602e7f15105f8553a825b913
TDB_OXDEMO: @@ If we want to calculate a pseudobinary system
TDB_OXDEMO: @@ we must take away all phases and constituents that
TDB_OXDEMO: @@ make it possible for the phase to exist outside the
TDB_OXDEMO: @@ composition line from CaO to SiO2.
TDB_OXDEMO:
TDB_OXDEMO: @@ This means that for the IONIC_LIQ phase the
TDB_OXDEMO: @@ constituent Va should be suspended for systems with
TDB_OXDEMO: @@ no degree of freedom with respect to oxygen.
TDB_OXDEMO:
TDB_OXDEMO: rej const
... the command in full is REJECT
PHASE: ion
SUBLATTICE NUMBER: 2
CONSTITUENT: va
VA IN IONIC_LIQ:Y SUBLATTICE 2 REJECTED
CONSTITUENT:
TDB_OXDEMO: l-sys
... the command in full is LIST_SYSTEM
ELEMENTS, SPECIES, PHASES OR CONSTITUENTS: /CONSTITUENTS/: CONSTITUENTS
BCC_A2 :CA SI:O VA:
#Body-Centered Cubic (W, A2, bcc) #cI2 #Im-3m # #602e7f15105f8553a825b4e4
CA2SIO4_ALPHA_A:I :CA+2:CA+2:SIO4-4:
#Ca2SiO4 #hP24 #P6_3/mmc #This is 2CaO.SiO2 and 3CaO.P2O5.
#602eac57674ba8b79b43f865
CA2SIO4_ALPHA_PRIME:I :CA+2:CA+2:SIO4-4:
#K2CoCl4 #oP84 #Pna2_1 #This is 2CaO.SiO2. #602eacaf674ba8b79b43f866
CRISTOBALITE:I :SI+4:SIO4-4:
#Ideal beta-Cristobalite (SiO2, C9) #cF24 #Fd-3m #SiO2 with AlPO4
solubility. #602e7f15105f8553a825b559
DIAMOND_FCC_A4 :SI:VA O:
#Diamond (A4) #cF8 #Fd-3m #This is Silicon #602e7f15105f8553a825b4e8
FCC_A1 :CA SI:O VA:
#Face-Centered Cubic (Cu, A1, fcc) #cF4 #Fm-3m #This is FCC_A1 solid
solution and TiO and VO cubic oxides. #602e7f15105f8553a825b4d9
GAS:G :CA CA1O1 CA2 O O1SI1 O2 O2SI1 O2SI2 O3 SI SI2 SI3:
#Gas # # # #6038cfcf41046d48150aa2e6
HALITE:I :CA+2 VA:O-2:
#Rock Salt (NaCl, B1) #cF8 #Fm-3m #This is CaO, CoO, FeO, MgO, MnO and
NiO #602e7f15105f8553a825b4f8
HATRURITE:I :CA+2:SIO4-4:O-2:
#Ca3(SiO4)O-b #hR81 #R3m #This is 3CaO.SiO2 #602eadc3674ba8b79b43f86a
HCP_A3 :CA SI:O VA:
#Hexagonal Close Packed (Mg, A3, hcp) #hP2 #P6_3/mmc #HCP_A3 also
describes hexagonal carbides and nitrades. #602e7f15105f8553a825b4e6
IONIC_LIQ:Y :CA+2 SI+4:O-2 SIO4-4 SIO2:
#Liquid # # #Liquid metal and slag mixture. #6038cfda41046d48150aa2e7
LARNITE:I :CA+2:SI+4:O-2:
#Parawollastonite (CaSiO3, S33(II)) #mP60 #P2_1/c #This is 2CaO.SiO2
(metastable at 1 atm) #602e7f15105f8553a825b68e
OLIVINE:I :CA+2:CA+2:SI+4:O-2:
#Forsterite (Mg2SiO4, S12) #oP28 #Pnma #This is Calcio-olivine (Ca2SiO4)
- Co2SiO4 - Fayalite (Fe2SiO4) - Forsterite (Mg2SiO4) - Tephroite
(Mn2SiO4) - Ni2SiO4 - Kirschsteinite (CaFeSiO4) - Monticellite (CaMgSiO4)
solid solution dissolving Cr and Cu. #602e7f15105f8553a825b684
PROTO_PYROXENE:I :CA+2:SI+4:O-2:
#MgSiO3 #oP40 #Pbcn #This is proto- enstatite (MgSiO3) and proto-diopside
(CaMgSi2O6) dissolving Co, Cr, and Fe. #602ead24674ba8b79b43f867
PSEUDO_WOLLASTONITE:I :CA+2:SI+4:O-2:
#CaSiO3 #mS120 #C2/c #This is CaO.SiO2 #602ead45674ba8b79b43f868
QUARTZ:I :SI+4:SIO4-4:
#alpha-Quartz (low Quartz) #hP9 #P3_121 #SiO2 with AlPO4 solubility.
#602e7f15105f8553a825b6e2
RANKINITE:I :CA+2:SI+4:O-2:
#3CaO.2SiO2 #mP48 #P2_1/c # #602eaf3286932e6d2e4f532d
TRIDYMITE:I :SI+4:SIO4-4:
#Monoclinic (Cc) Low Tridymite (SiO2) #mS144 #Cc #SiO2 with AlPO4
solubility. #602e7f15105f8553a825b82e
WOLLASTONITE:I :CA+2:SI+4:O-2:
#Wollastonite (CaSiO3) #aP30 #P-1 #This is CaO.SiO2
#602e7f15105f8553a825b913
TDB_OXDEMO:Hit RETURN to continue
TDB_OXDEMO: @@ The phase names may seem unfamiliar but this is due
TDB_OXDEMO: @@ to the attempt to create a general database. Thus lime
TDB_OXDEMO: @@ (CaO) is called HALITE which is the generic phase name
TDB_OXDEMO: @@ for this structure. HALITE is also the wudstite phase
TDB_OXDEMO: @@ (FeO) and the periclase phase (MgO).
TDB_OXDEMO:
TDB_OXDEMO: @@ Note also that many phases are modelled with
TDB_OXDEMO: @@ sublattices and vacancies in order to allow for
TDB_OXDEMO: @@ non-stoichiometry in higher order systems.
TDB_OXDEMO:
TDB_OXDEMO: @@ For simplicity reject all phases except those we know
TDB_OXDEMO: @@ should be stable in this system.
TDB_OXDEMO:
TDB_OXDEMO: rej ph /all
... the command in full is REJECT
BCC_A2 CA2SIO4_ALPHA_A:I CA2SIO4_ALPHA_PRIME:I
CRISTOBALITE:I DIAMOND_FCC_A4 FCC_A1
GAS:G HALITE:I HATRURITE:I
HCP_A3 IONIC_LIQ:Y LARNITE:I
OLIVINE:I PROTO_PYROXENE:I PSEUDO_WOLLASTONITE:I
QUARTZ:I RANKINITE:I TRIDYMITE:I
WOLLASTONITE:I REJECTED
TDB_OXDEMO: rest ph ionic_liq ca2sio4_alpha ca2sio4_alpha_prime cristobalite halite hatrurite
... the command in full is RESTORE
*** ERROR CA2SIO4_ALPHA INPUT IGNORED
IONIC_LIQ:Y CA2SIO4_ALPHA_PRIME:I CRISTOBALITE:I
HALITE:I HATRURITE:I RESTORED
TDB_OXDEMO: rest ph larnite olivine pseudo_wollastonite quartz rankinite
... the command in full is RESTORE
LARNITE:I OLIVINE:I PSEUDO_WOLLASTONITE:I
QUARTZ:I RANKINITE:I RESTORED
TDB_OXDEMO: rest ph tridymite wollastonite
... the command in full is RESTORE
TRIDYMITE:I WOLLASTONITE:I RESTORED
TDB_OXDEMO: @@ To avoid complications also reject the Si+4 in the
TDB_OXDEMO: @@ first sublattice in the liquid phase. When there is
TDB_OXDEMO: @@ oxygen present all Si will form SiO2 or SiO4/-4.
TDB_OXDEMO: @@ The Si+4 ion is needed only for the liquid in systems
TDB_OXDEMO: @@ without oxygen.
TDB_OXDEMO:
TDB_OXDEMO: rej const ionic_liq
... the command in full is REJECT
SUBLATTICE NUMBER: 1
CONSTITUENT: si+4
SI+4 IN IONIC_LIQ:Y SUBLATTICE 1 REJECTED
CONSTITUENT:
TDB_OXDEMO: l-sys
... the command in full is LIST_SYSTEM
ELEMENTS, SPECIES, PHASES OR CONSTITUENTS: /CONSTITUENTS/: CONSTITUENTS
CA2SIO4_ALPHA_PRIME:I :CA+2:CA+2:SIO4-4:
 #K2CoCl4 #oP84 #Pna2_1 #This is 2CaO.SiO2. #602eacaf674ba8b79b43f866
CRISTOBALITE:I :SI+4:SIO4-4:
#Ideal beta-Cristobalite (SiO2, C9) #cF24 #Fd-3m #SiO2 with AlPO4
solubility. #602e7f15105f8553a825b559
HALITE:I :CA+2 VA:O-2:
#Rock Salt (NaCl, B1) #cF8 #Fm-3m #This is CaO, CoO, FeO, MgO, MnO and
NiO #602e7f15105f8553a825b4f8
HATRURITE:I :CA+2:SIO4-4:O-2:
#Ca3(SiO4)O-b #hR81 #R3m #This is 3CaO.SiO2 #602eadc3674ba8b79b43f86a
IONIC_LIQ:Y :CA+2:O-2 SIO4-4 SIO2:
#Liquid # # #Liquid metal and slag mixture. #6038cfda41046d48150aa2e7
LARNITE:I :CA+2:SI+4:O-2:
#Parawollastonite (CaSiO3, S33(II)) #mP60 #P2_1/c #This is 2CaO.SiO2
(metastable at 1 atm) #602e7f15105f8553a825b68e
OLIVINE:I :CA+2:CA+2:SI+4:O-2:
#Forsterite (Mg2SiO4, S12) #oP28 #Pnma #This is Calcio-olivine (Ca2SiO4)
- Co2SiO4 - Fayalite (Fe2SiO4) - Forsterite (Mg2SiO4) - Tephroite
(Mn2SiO4) - Ni2SiO4 - Kirschsteinite (CaFeSiO4) - Monticellite (CaMgSiO4)
solid solution dissolving Cr and Cu. #602e7f15105f8553a825b684
PSEUDO_WOLLASTONITE:I :CA+2:SI+4:O-2:
#CaSiO3 #mS120 #C2/c #This is CaO.SiO2 #602ead45674ba8b79b43f868
QUARTZ:I :SI+4:SIO4-4:
#alpha-Quartz (low Quartz) #hP9 #P3_121 #SiO2 with AlPO4 solubility.
#602e7f15105f8553a825b6e2
RANKINITE:I :CA+2:SI+4:O-2:
#3CaO.2SiO2 #mP48 #P2_1/c # #602eaf3286932e6d2e4f532d
TRIDYMITE:I :SI+4:SIO4-4:
#Monoclinic (Cc) Low Tridymite (SiO2) #mS144 #Cc #SiO2 with AlPO4
solubility. #602e7f15105f8553a825b82e
WOLLASTONITE:I :CA+2:SI+4:O-2:
#Wollastonite (CaSiO3) #aP30 #P-1 #This is CaO.SiO2
#602e7f15105f8553a825b913
TDB_OXDEMO:Hit RETURN to continue
TDB_OXDEMO:
TDB_OXDEMO: get
... the command in full is GET_DATA
14:55:48,890 [Thread-0] INFO JavaWrapper: *** Invoking Gibbs Energy System v6 ***
REINITIATING GES .....
ELEMENTS .....
SPECIES ......
PHASES .......
VA IN HALITE:I SUBLATTICE 1 REJECTED
... the command in full is AMEND_PHASE_DESCRIPTION
Creating a new composition set IONIC_LIQ#2
PARAMETERS ...
FUNCTIONS ....
Use the command LIST_REFERENCES to see the list of references for assessed data
-OK-
TDB_OXDEMO: @@ There is a miscibility gap in the ionic liquid close to SiO2.
TDB_OXDEMO: @@ In this database two composition sets are created
TDB_OXDEMO: @@ automatically and one has SiO2 as a major constituent
TDB_OXDEMO:
TDB_OXDEMO: go p-3
... the command in full is GOTO_MODULE
14:55:49,560 [Thread-0] INFO StandaloneLicenseController: Checking out license for: Thermo-Calc
POLY version 3.32
POLY:
POLY: @@ Define more convenient components than the elements
POLY:
POLY: list-stat cps
... the command in full is LIST_STATUS
*** STATUS FOR ALL COMPONENTS
COMPONENT STATUS REF. STATE T(K) P(Pa)
VA ENTERED SER
CA ENTERED SER
O ENTERED SER
SI ENTERED SER
*** STATUS FOR ALL PHASES
PHASE STATUS DRIVING FORCE MOLES
WOLLASTONITE ENTERED 0.000000E+00 0.000000E+00
TRIDYMITE ENTERED 0.000000E+00 0.000000E+00
RANKINITE ENTERED 0.000000E+00 0.000000E+00
QUARTZ ENTERED 0.000000E+00 0.000000E+00
PSEUDO_WOLLASTONITE ENTERED 0.000000E+00 0.000000E+00
OLIVINE ENTERED 0.000000E+00 0.000000E+00
LARNITE ENTERED 0.000000E+00 0.000000E+00
HATRURITE ENTERED 0.000000E+00 0.000000E+00
HALITE ENTERED 0.000000E+00 0.000000E+00
CRISTOBALITE ENTERED 0.000000E+00 0.000000E+00
CA2SIO4_ALPHA_PRIME ENTERED 0.000000E+00 0.000000E+00
IONIC_LIQ#2 ENTERED 0.000000E+00 0.000000E+00
IONIC_LIQ#1 ENTERED 0.000000E+00 0.000000E+00
*** STATUS FOR ALL SPECIES
CA ENTERED O-2 ENTERED O3 ENTERED SIO2 ENTERED
CA+2 ENTERED O1SI1 ENTERED SI ENTERED SIO4-4 ENTERED
CA1O1 ENTERED O2 ENTERED SI+4 ENTERED VA ENTERED
CA2 ENTERED O2SI1 ENTERED SI2 ENTERED
O ENTERED O2SI2 ENTERED SI3 ENTERED
POLY: def-com cao sio2 o
... the command in full is DEFINE_COMPONENTS
POLY: l-st cps
... the command in full is LIST_STATUS
*** STATUS FOR ALL COMPONENTS
COMPONENT STATUS REF. STATE T(K) P(Pa)
VA ENTERED SER
CAO ENTERED SER
SIO2 ENTERED SER
O ENTERED SER
*** STATUS FOR ALL PHASES
PHASE STATUS DRIVING FORCE MOLES
WOLLASTONITE ENTERED 0.000000E+00 0.000000E+00
TRIDYMITE ENTERED 0.000000E+00 0.000000E+00
RANKINITE ENTERED 0.000000E+00 0.000000E+00
QUARTZ ENTERED 0.000000E+00 0.000000E+00
PSEUDO_WOLLASTONITE ENTERED 0.000000E+00 0.000000E+00
OLIVINE ENTERED 0.000000E+00 0.000000E+00
LARNITE ENTERED 0.000000E+00 0.000000E+00
HATRURITE ENTERED 0.000000E+00 0.000000E+00
HALITE ENTERED 0.000000E+00 0.000000E+00
CRISTOBALITE ENTERED 0.000000E+00 0.000000E+00
CA2SIO4_ALPHA_PRIME ENTERED 0.000000E+00 0.000000E+00
IONIC_LIQ#2 ENTERED 0.000000E+00 0.000000E+00
 IONIC_LIQ#1 ENTERED 0.000000E+00 0.000000E+00
*** STATUS FOR ALL SPECIES
CA ENTERED O ENTERED O2SI2 ENTERED SI3 ENTERED
CA+2 ENTERED O-2 ENTERED O3 ENTERED SIO2 ENTERED
CA1O1 ENTERED O1SI1 ENTERED SI ENTERED SIO4-4 ENTERED
CA2 ENTERED O2 ENTERED SI+4 ENTERED VA ENTERED
CAO ENTERED O2SI1 ENTERED SI2 ENTERED
POLY:Hit RETURN to continue
POLY: s-c t=2000,p=1e5,n=1,w(sio2)=.9
... the command in full is SET_CONDITION
POLY: l-c
... the command in full is LIST_CONDITIONS
T=2000, P=100000, N=1, W(SIO2)=0.9
DEGREES OF FREEDOM 1
POLY: @@ There is one degree of freedom due to the oxygen. As the
POLY: @@ oxygen content is determined by the Ca/Si ration there is no
POLY: @@ possibility to vary the oxygen content in this system
POLY: @@ independently. Thus the oxygen potential can be set to any
POLY: @@ value (larger than zero).
POLY:
POLY: s-c ac(o)=1
... the command in full is SET_CONDITION
POLY: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Normal POLY minimization, not global
14:55:50,831 [Thread-0] INFO Database: Preparing system for use: OXDEMO_MODIFIED_172900414984516
14:55:52,750 [Thread-0] INFO Phase: Preparing phase for use: IONIC_LIQ
14:55:53,288 [Thread-0] INFO Phase: Preparing phase for use: CA2SIO4_ALPHA_PRIME
14:55:53,597 [Thread-0] INFO Phase: Preparing phase for use: CRISTOBALITE
14:55:53,924 [Thread-0] INFO Phase: Preparing phase for use: HALITE
14:55:54,303 [Thread-0] INFO Phase: Preparing phase for use: HATRURITE
14:55:54,627 [Thread-0] INFO Phase: Preparing phase for use: LARNITE
14:55:54,923 [Thread-0] INFO Phase: Preparing phase for use: OLIVINE
14:55:55,248 [Thread-0] INFO Phase: Preparing phase for use: PSEUDO_WOLLASTONITE
14:55:55,508 [Thread-0] INFO Phase: Preparing phase for use: QUARTZ
14:55:55,912 [Thread-0] INFO Phase: Preparing phase for use: RANKINITE
14:55:56,202 [Thread-0] INFO Phase: Preparing phase for use: TRIDYMITE
14:55:56,509 [Thread-0] INFO Phase: Preparing phase for use: WOLLASTONITE
Testing POLY result by global minimization procedure
Calculated 1976 grid points in 0 s
35 ITS, CPU TIME USED 18 SECONDS
POLY:
POLY: @@ Option N is used to include information on the
POLY: @@ constitution of the phases.
POLY: l-e screen
... the command in full is LIST_EQUILIBRIUM
Options /VWCS/: n
Output from POLY-3, equilibrium = 1, label A0 , database: OXDEMO
Conditions:
T=2000, P=100000, N=1, W(SIO2)=0.9, AC(O)=1
DEGREES OF FREEDOM 0
Temperature 2000.00 K ( 1726.85 C), Pressure 1.000000E+05
Number of moles of components 1.00000E+00, Mass in grams 5.96568E+01
Total Gibbs energy -1.10541E+06, Enthalpy -7.53273E+05, Volume 2.62576E-05
Component Moles W-Fraction Activity Potential Ref.stat
CAO 1.0638E-01 1.0000E-01 6.4224E-25 -9.2632E+05 SER
SIO2 8.9362E-01 9.0000E-01 3.7467E-30 -1.1267E+06 SER
O 0.0000E+00 0.0000E+00 1.0000E+00 0.0000E+00 SER
IONIC_LIQ#1 Status ENTERED Driving force 0.0000E+00
Moles 6.7244E-01, Mass 4.0313E+01, Volume fraction 6.9347E-01 Mass fractions:
SIO2 9.69165E-01 CAO 3.08355E-02 O 0.00000E+00
Constitution:
Sublattice 1, Number of sites 6.8156E-02
CA+2 1.00000E+00
Sublattice 2, Number of sites 2.0000E+00
SIO2 9.82793E-01 SIO4-4 1.68709E-02 O-2 3.36172E-04
IONIC_LIQ#2 Status ENTERED Driving force 0.0000E+00
Moles 3.2756E-01, Mass 1.9344E+01, Volume fraction 3.0653E-01 Mass fractions:
SIO2 7.55858E-01 CAO 2.44142E-01 O 0.00000E+00
Constitution:
Sublattice 1, Number of sites 6.9176E-01
CA+2 1.00000E+00
Sublattice 2, Number of sites 2.0000E+00
SIO2 8.26780E-01 SIO4-4 1.72662E-01 O-2 5.57209E-04
POLY:Hit RETURN to continue
POLY: @@ The result shows the expected miscibility gap. However,
POLY: @@ in some cases the first calculation may fail. In such
POLY: @@ cases try to simplify the calculation by suspending
POLY: @@ all phases but the important ones. Save the results.
POLY:
POLY: save tcex17 y
... the command in full is SAVE_WORKSPACES
POLY: @@ Set the axis
POLY: s-a-v 1 w(sio2)
... the command in full is SET_AXIS_VARIABLE
Min value /0/: 0
Max value /1/: 1
Increment /.025/: .025
POLY: s-a-v 2 t
... the command in full is SET_AXIS_VARIABLE
Min value /0/: 1500
Max value /1/: 3500
Increment /50/: 20
POLY: save tcex17 Y
... the command in full is SAVE_WORKSPACES
POLY: map
Version S mapping is selected
Generating start equilibrium 1
Generating start equilibrium 2
Generating start equilibrium 3
Generating start equilibrium 4
Generating start equilibrium 5
Generating start equilibrium 6
Generating start equilibrium 7
Generating start equilibrium 8
Generating start equilibrium 9
Generating start equilibrium 10
Generating start equilibrium 11
 Organizing start points
Using ADDED start equilibria
Generating start point 1
Generating start point 2
Generating start point 3
Generating start point 4
Generating start point 5
Generating start point 6
Generating start point 7
Generating start point 8
Generating start point 9
Generating start point 10
Working hard
Generating start point 11
Generating start point 12
Generating start point 13
Generating start point 14
Generating start point 15
Generating start point 16
Generating start point 17
Generating start point 18
Generating start point 19
Generating start point 20
Working hard
Generating start point 21
Generating start point 22
Generating start point 23
Generating start point 24
Generating start point 25
Generating start point 26
Phase region boundary 1 at: 1.765E-01 1.510E+03
** CA2SIO4_ALPHA_PRIME
HALITE
Calculated.. 2 equilibria
Terminating at axis limit.
Phase region boundary 2 at: 1.765E-01 1.500E+03
** CA2SIO4_ALPHA_PRIME
HALITE
Calculated. 3 equilibria
Phase region boundary 3 at: 1.765E-01 1.525E+03
** CA2SIO4_ALPHA_PRIME
HALITE
** HATRURITE
Phase region boundary 4 at: 1.327E-01 1.525E+03
HALITE
** HATRURITE
Calculated. 46 equilibria
Phase region boundary 5 at: 1.327E-01 2.422E+03
** IONIC_LIQ#1
HALITE
** HATRURITE
Phase region boundary 6 at: 1.433E-01 2.422E+03
** IONIC_LIQ#1
HALITE
Calculated 53 equilibria
Phase region boundary 7 at: 2.736E-01 2.422E+03
** IONIC_LIQ#1
HATRURITE
Calculated. 7 equilibria
Phase region boundary 8 at: 2.946E-01 2.321E+03
** IONIC_LIQ#1
** CA2SIO4_ALPHA_PRIME
HATRURITE
Phase region boundary 9 at: 3.061E-01 2.321E+03
** CA2SIO4_ALPHA_PRIME
HATRURITE
Calculated. 41 equilibria
Terminating at known equilibrium
Phase region boundary 10 at: 3.336E-01 2.321E+03
IONIC_LIQ#1
** CA2SIO4_ALPHA_PRIME
Calculated. 54 equilibria
Phase region boundary 11 at: 3.953E-01 1.732E+03
IONIC_LIQ#1
** CA2SIO4_ALPHA_PRIME
** RANKINITE
Phase region boundary 12 at: 4.291E-01 1.732E+03
IONIC_LIQ#1
** RANKINITE
Calculated. 2 equilibria
Phase region boundary 13 at: 4.309E-01 1.727E+03
IONIC_LIQ#1
** PSEUDO_WOLLASTONITE
** RANKINITE
Phase region boundary 14 at: 4.813E-01 1.727E+03
IONIC_LIQ#1
** PSEUDO_WOLLASTONITE
Calculated. 29 equilibria
Phase region boundary 15 at: 5.740E-01 1.714E+03
IONIC_LIQ#1
** PSEUDO_WOLLASTONITE
** TRIDYMITE
Phase region boundary 16 at: 8.175E-01 1.714E+03
IONIC_LIQ#1
** TRIDYMITE
Calculated. 3 equilibria
Phase region boundary 17 at: 8.222E-01 1.744E+03
 IONIC_LIQ#1
** CRISTOBALITE
** TRIDYMITE
Phase region boundary 18 at: 8.222E-01 1.744E+03
IONIC_LIQ#1
** CRISTOBALITE
Calculated. 12 equilibria
Phase region boundary 19 at: 8.695E-01 1.959E+03
IONIC_LIQ#1
** IONIC_LIQ#2
** CRISTOBALITE
Phase region boundary 20 at: 8.575E-01 1.959E+03
IONIC_LIQ#1
** IONIC_LIQ#2
Calculated 30 equilibria
Phase region boundary 21 at: 9.882E-01 1.959E+03
** IONIC_LIQ#2
CRISTOBALITE
Calculated 24 equilibria
Phase region boundary 22 at: 1.000E+00 1.744E+03
** CRISTOBALITE
TRIDYMITE
Phase region boundary 23 at: 7.627E-01 1.714E+03
PSEUDO_WOLLASTONITE
** TRIDYMITE
Calculated.. 12 equilibria
Terminating at axis limit.
Phase region boundary 24 at: 4.671E-01 1.727E+03
** PSEUDO_WOLLASTONITE
RANKINITE
Calculated.. 13 equilibria
Terminating at axis limit.
Phase region boundary 25 at: 3.828E-01 1.732E+03
CA2SIO4_ALPHA_PRIME
** RANKINITE
Calculated.. 13 equilibria
Terminating at axis limit.
Phase region boundary 26 at: 1.765E-01 1.510E+03
** CA2SIO4_ALPHA_PRIME
HALITE
Calculated. 2 equilibria
Terminating at known equilibrium
Phase region boundary 27 at: 1.765E-01 1.510E+03
** CA2SIO4_ALPHA_PRIME
HALITE
Calculated.. 2 equilibria
Terminating at known equilibrium
Terminating at axis limit.
Phase region boundary 28 at: 1.765E-01 1.510E+03
** CA2SIO4_ALPHA_PRIME
HALITE
Calculated. 2 equilibria
Terminating at known equilibrium
Phase region boundary 29 at: 1.765E-01 1.510E+03
** CA2SIO4_ALPHA_PRIME
HALITE
Calculated.. 2 equilibria
Terminating at known equilibrium
Terminating at axis limit.
Phase region boundary 30 at: 1.765E-01 1.510E+03
** CA2SIO4_ALPHA_PRIME
HALITE
Calculated. 2 equilibria
Terminating at known equilibrium
Phase region boundary 31 at: 7.627E-01 1.510E+03
** PSEUDO_WOLLASTONITE
TRIDYMITE
Calculated.. 2 equilibria
Terminating at known equilibrium
Terminating at axis limit.
Phase region boundary 32 at: 7.627E-01 1.510E+03
** PSEUDO_WOLLASTONITE
TRIDYMITE
Calculated. 13 equilibria
Calculated 13 equilibria
Phase region boundary 33 at: 7.627E-01 1.510E+03
** PSEUDO_WOLLASTONITE
TRIDYMITE
Calculated. 12 equilibria
Terminating at known equilibrium
Phase region boundary 34 at: 7.627E-01 1.510E+03
** PSEUDO_WOLLASTONITE
TRIDYMITE
Calculated.. 2 equilibria
Terminating at known equilibrium
Terminating at axis limit.
Phase region boundary 35 at: 7.627E-01 1.510E+03
** PSEUDO_WOLLASTONITE
TRIDYMITE
Calculated. 13 equilibria
Calculated 13 equilibria
Phase region boundary 36 at: 7.627E-01 1.510E+03
** PSEUDO_WOLLASTONITE
TRIDYMITE
Calculated. 12 equilibria
Terminating at known equilibrium
 Phase region boundary 37 at: 7.627E-01 1.510E+03
** PSEUDO_WOLLASTONITE
TRIDYMITE
Calculated.. 2 equilibria
Terminating at known equilibrium
Terminating at axis limit.
Phase region boundary 38 at: 7.627E-01 1.510E+03
** PSEUDO_WOLLASTONITE
TRIDYMITE
Calculated. 13 equilibria
Calculated 13 equilibria
Phase region boundary 39 at: 7.627E-01 1.510E+03
** PSEUDO_WOLLASTONITE
TRIDYMITE
Calculated. 12 equilibria
Terminating at known equilibrium
Phase region boundary 40 at: 3.705E-01 2.170E+03
IONIC_LIQ#1
** CA2SIO4_ALPHA_PRIME
Calculated. 23 equilibria
Terminating at known equilibrium
Phase region boundary 41 at: 3.705E-01 2.170E+03
IONIC_LIQ#1
** CA2SIO4_ALPHA_PRIME
Calculated. 39 equilibria
Terminating at known equilibrium
Phase region boundary 42 at: 9.886E-02 2.830E+03
IONIC_LIQ#1
** HALITE
Calculated. 22 equilibria
Terminating at known equilibrium
Phase region boundary 43 at: 9.886E-02 2.830E+03
IONIC_LIQ#1
** HALITE
Calculated 30 equilibria
Phase region boundary 44 at: 9.886E-02 2.830E+03
IONIC_LIQ#1
** HALITE
Calculated. 22 equilibria
Terminating at known equilibrium
Phase region boundary 45 at: 9.886E-02 2.830E+03
IONIC_LIQ#1
** HALITE
Calculated 30 equilibria
Phase region boundary 46 at: 5.002E-03 3.162E+03
IONIC_LIQ#1
** HALITE
Calculated 9 equilibria
Phase region boundary 47 at: 5.002E-03 3.162E+03
IONIC_LIQ#1
** HALITE
Calculated. 40 equilibria
Terminating at known equilibrium
Phase region boundary 48 at: 3.428E-01 2.374E+03
IONIC_LIQ#1
** CA2SIO4_ALPHA_PRIME
Calculated. 4 equilibria
Terminating at known equilibrium
Phase region boundary 49 at: 3.428E-01 2.374E+03
IONIC_LIQ#1
** CA2SIO4_ALPHA_PRIME
Calculated. 58 equilibria
Terminating at known equilibrium
Phase region boundary 50 at: 8.337E-01 1.812E+03
IONIC_LIQ#1
** CRISTOBALITE
Calculated. 5 equilibria
Terminating at known equilibrium
Phase region boundary 51 at: 8.337E-01 1.812E+03
IONIC_LIQ#1
** CRISTOBALITE
Calculated 10 equilibria
Phase region boundary 52 at: 8.337E-01 1.812E+03
IONIC_LIQ#1
** CRISTOBALITE
Calculated. 9 equilibria
Terminating at known equilibrium
Phase region boundary 53 at: 9.950E-01 1.978E+03
IONIC_LIQ#1
** CRISTOBALITE
Calculated 10 equilibria
Phase region boundary 54 at: 9.950E-01 1.978E+03
IONIC_LIQ#1
** CRISTOBALITE
Calculated. 2 equilibria
Terminating at known equilibrium
Phase region boundary 55 at: 9.950E-01 1.978E+03
IONIC_LIQ#1
** CRISTOBALITE
Calculated 18 equilibria
*** BUFFER SAVED ON FILE: c:\jenkins\workspace\dev_pipeline\generate_console_examples\examples\tcex17\tcex17.POLY3
CPU time for mapping 8 seconds
POLY:
POLY: post
POLY-3 POSTPROCESSOR VERSION 3.2
Setting automatic diagram axes
POST: s-d-a x w-p sio2
... the command in full is SET_DIAGRAM_AXIS
POST: s-d-a y t-c
... the command in full is SET_DIAGRAM_AXIS
POST:
POST: set-title example 17a
POST:
POST: SET_EXP_FILE_FORMAT 5
POST: MAKE c:\jenkins\workspace\dev_pipeline\generate_console_examples/unite/distribution\macroResult.exp Y
... the command in full is MAKE_EXPERIMENTAL_DATAFI
POST: SET_EXP_FILE_FORMAT 10
POST:
POST: plot
... the command in full is PLOT_DIAGRAM

POST:
POST:Hit RETURN to continue
POST: @@ Indentify the phases with labels
POST: s-lab
... the command in full is SET_LABEL_CURVE_OPTION
CURVE LABEL OPTION (A, B, C, D, E, F OR N) /N/: f
POST:
POST: set-title example 17b
POST:
POST:
POST: SET_EXP_FILE_FORMAT 5
POST: MAKE c:\jenkins\workspace\dev_pipeline\generate_console_examples/unite/distribution\macroResult.exp Y
... the command in full is MAKE_EXPERIMENTAL_DATAFI
POST: SET_EXP_FILE_FORMAT 10
POST:
POST: plot
... the command in full is PLOT_DIAGRAM

POST:
POST: set-inter
... the command in full is SET_INTERACTIVE_MODE
POST:
tcex18

SYS:About

Thermo-Calc / DICTRA is software package for calculation of phase diagrams,

simulation of phase transformation kinetics and much more.

Copyright Foundation for Computational Thermodynamics,

Stockholm, Sweden

Software running on Windows 64-bit wordlength

Compiler: unknown compiler
License library version: 9.7.0.0036
Linked: Tue Oct 15 12:24:46 2024

SYS:SYS:MACRO
SYS: set-echo
SYS:
SYS: @@ A3 temperature of a steel
SYS:
SYS: @@ This example calculates the A3 temperature of a steel
SYS: @@ and the influence of each alloying element on
SYS: @@ this temperature
SYS:
SYS: @@ A3 temperature is the temperature where ferrite starts to
SYS: @@ form from austenite. You can easily read A3 from an Fe-C
SYS: @@ phase diagram. But for complex multicomponent steels, no
SYS: @@ simple diagram can be used.
SYS:
SYS: @@ Using POLY, it is easy to find out the influence of each
SYS: @@ alloying element on A3 temperature. This information is
SYS: @@ useful if you want to modify the compositions of a steel
SYS: @@ but keep A3 unchanged.
SYS:
SYS: @@ Note that a TCFE database license is required to run
SYS: @@ the example.
SYS:
SYS: set-log ex18,,
SYS: go p-3
... the command in full is GOTO_MODULE
14:56:58,746 [Thread-0] INFO LicenseManager: Initializing user: [email protected]
14:56:58,760 [Thread-0] INFO LicenseController: Running License Spring in DEV environment.
14:57:00,357 [Thread-0] INFO LicenseManager: There is an activated standalone license for [email protected] for TC-
Application
14:57:00,357 [Thread-0] INFO StandaloneLicenseController: Checking out license for: Thermo-Calc

POLY version 3.32

POLY: def-mat
... the command in full is DEFINE_MATERIAL
THERMODYNAMIC DATABASE module
Database folder:
C:\jenkins\workspace\dev_pipeline\generate_console_examples\databases\data
Current database: Steels/Fe-Alloys v11.0

VA /- DEFINED
DICTRA_FCC_A1 REJECTED
Database /TCFE11/: tcfe11
Major element or alloy: fe
Composition input in mass (weight percent? /Y/:
1st alloying element: cr 1.5 mn .5 c .3 si .3 nb .1
Next alloying element:
Temperature (C /1000/: 1100
VA /- DEFINED
DICTRA_FCC_A1 REJECTED
REINITIATING GES .....
... the command in full is DEFINE_ELEMENTS
FE DEFINED
... the command in full is DEFINE_ELEMENTS
CR DEFINED
... the command in full is DEFINE_ELEMENTS
MN DEFINED
... the command in full is DEFINE_ELEMENTS
C DEFINED
... the command in full is DEFINE_ELEMENTS
SI DEFINED
... the command in full is DEFINE_ELEMENTS
NB DEFINED

This database has following phases for the defined system

GAS:G LIQUID:L BCC_A2

A2_BCC BCC_B2 FCC_A1
A1_FCC FCC_L12 HCP_A3
CBCC_A12 CUB_A13 DIAMOND_A4
GRAPHITE_A9 CEMENTITE_D011 M23C6_D84
M7C3_D101 M6C_E93 M5C2
M3C2_D510 KSI_CARBIDE Z_PHASE
FE4N_LP1 SIGMA_D8B HIGH_SIGMA
MU_D85 CHI_A12 C14_LAVES
C15_LAVES M3SI MN9SI2
MN11SI19 MN6SI G_PHASE
CR3SI_A15 FESI2_H FESI2_L
MSI_B20 M5SI3_D88 NBNI3_D0A
NB3SI NB5SI3_D8L NB5SI3_D8M
MSI2_C40 CRNBSI M11SI8
M6SI5 FENBSI2 FE4NB4SI7
FENBSI_C23 FE3NB4SI5 FENB2SI2
FENB4SI AL4C3_D71 FE8SI2C
SIC_B3 MN5SIC CRZN17
CUZN_EPSILON AL5FE4 MNP_B31
M2P_C22 NI31SI12 CO2SI_C37
M2SI_TETA NISI_B31 NI3SI2
CR5SI3_D8M DELTA_TIH2 NBH_BETA
Reject phase(s) /NONE/: ?
FILE SYSTEM ERROR IN FILHLP
ERROR 1717 READING HELP FILE
Reject phase(s) /NONE/: *
GAS:G LIQUID:L BCC_A2
A2_BCC BCC_B2 FCC_A1
A1_FCC FCC_L12 HCP_A3
CBCC_A12 CUB_A13 DIAMOND_A4
 GRAPHITE_A9 CEMENTITE_D011 M23C6_D84
M7C3_D101 M6C_E93 M5C2
M3C2_D510 KSI_CARBIDE Z_PHASE
FE4N_LP1 SIGMA_D8B HIGH_SIGMA
MU_D85 CHI_A12 C14_LAVES
C15_LAVES M3SI MN9SI2
MN11SI19 MN6SI G_PHASE
CR3SI_A15 FESI2_H FESI2_L
MSI_B20 M5SI3_D88 NBNI3_D0A
NB3SI NB5SI3_D8L NB5SI3_D8M
MSI2_C40 CRNBSI M11SI8
M6SI5 FENBSI2 FE4NB4SI7
FENBSI_C23 FE3NB4SI5 FENB2SI2
FENB4SI AL4C3_D71 FE8SI2C
SIC_B3 MN5SIC CRZN17
CUZN_EPSILON AL5FE4 MNP_B31
M2P_C22 NI31SI12 CO2SI_C37
M2SI_TETA NISI_B31 NI3SI2
CR5SI3_D8M DELTA_TIH2 NBH_BETA
REJECTED
Restore phase(s):: liq fcc_a1 bcc_a2 hcp_a3 graphite cementite m23 m7
LIQUID:L FCC_A1 BCC_A2
HCP_A3 GRAPHITE_A9 CEMENTITE_D011
*** ERROR M7 INPUT IGNORED
M23C6_D84 RESTORED
Restore phase(s): /NONE/:

........................................................
The following phases are retained in this system:
LIQUID:L BCC_A2 FCC_A1
HCP_A3 GRAPHITE_A9 CEMENTITE_D011
M23C6_D84
........................................................
OK? /Y/: Y
14:57:02,258 [Thread-0] INFO JavaWrapper: *** Invoking Gibbs Energy System v6 ***
ELEMENTS .....
SPECIES ......
PHASES .......
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
Creating a new composition set FCC_A1#2
... the command in full is AMEND_PHASE_DESCRIPTION
Creating a new composition set HCP_A3#2
... the command in full is AMEND_PHASE_DESCRIPTION
PARAMETERS ...
FUNCTIONS ....
Use the command LIST_REFERENCES to see the list of references for assessed data
-OK-
Should any phase have a miscibility gap check? /N/: N
Using global minimization procedure
Calculated 9014 grid points in 4 s
Found the set of lowest grid points in 0 s
Calculated POLY solution 2 s, total time 6 s
POLY:
POLY: @@ In the TCFE database the number of phases is very large.
POLY: @@ It is strongly recommended that you reject all phases
POLY: @@ that you know should not be stable
POLY:
POLY: l-e,,,,,
... the command in full is LIST_EQUILIBRIUM
Output from POLY-3, equilibrium = 1, label A0 , database: TCFE11
Conditions:
T=1373.15, W(CR)=1.5E-2, W(MN)=5E-3, W(C)=3E-3, W(SI)=3E-3, W(NB)=1E-3,
P=100000, N=1
DEGREES OF FREEDOM 0
Temperature 1373.15 K ( 1100.00 C), Pressure 1.000000E+05
Number of moles of components 1.00000E+00, Mass in grams 5.50374E+01
Total Gibbs energy -7.21959E+04, Enthalpy 4.05733E+04, Volume 7.32300E-06
Component Moles W-Fraction Activity Potential Ref.stat
C 1.3747E-02 3.0000E-03 1.0856E-02 -5.1639E+04 SER
CR 1.5877E-02 1.5000E-02 1.3440E-04 -1.0178E+05 SER
FE 9.5890E-01 9.7300E-01 2.0383E-03 -7.0736E+04 SER
MN 5.0091E-03 5.0000E-03 4.2390E-06 -1.4124E+05 SER
NB 5.9240E-04 1.0000E-03 1.3165E-07 -1.8088E+05 SER
SI 5.8790E-03 3.0000E-03 1.1486E-08 -2.0873E+05 SER
FCC_A1#1 Status ENTERED Driving force 0.0000E+00
Moles 9.9897E-01, Mass 5.4983E+01, Volume fraction 9.9902E-01 Mass fractions:
FE 9.73957E-01 MN 5.00491E-03 C 2.89335E-03
CR 1.50123E-02 SI 3.00297E-03 NB 1.29814E-04
FCC_A1#2 Status ENTERED Driving force 0.0000E+00
Moles 1.0273E-03, Mass 5.4472E-02, Volume fraction 9.8186E-04 Mass fractions:
NB 8.79352E-01 FE 7.32744E-03 MN 4.50186E-05
C 1.10654E-01 CR 2.62187E-03 SI 1.29638E-09
POLY:Hit RETURN to continue
POLY: @@ Two FCC phases are stable, one with mainly Fe and
POLY: @@ one with mainly Nb and C, which is the NbC carbide.
POLY: @@ The second fcc is called FCC#2. The number after # is
POLY: @@ called composition set but can be ignored if it is unity.
POLY:
POLY: li-st
... the command in full is LIST_STATUS
Option /CPS/: CPS
*** STATUS FOR ALL COMPONENTS
COMPONENT STATUS REF. STATE T(K) P(Pa)
VA ENTERED SER
C ENTERED SER
CR ENTERED SER
FE ENTERED SER
MN ENTERED SER
NB ENTERED SER
SI ENTERED SER
*** STATUS FOR ALL PHASES
PHASE STATUS DRIVING FORCE MOLES
FCC_A1#2 ENTERED 0.000000E+00 1.027344E-03
 FCC_A1#1 ENTERED 0.000000E+00 9.989727E-01
BCC_A2 ENTERED -1.865997E-02 0.000000E+00
LIQUID ENTERED -2.122724E-01 0.000000E+00
HCP_A3#1 ENTERED -3.255375E-01 0.000000E+00
HCP_A3#2 ENTERED -3.255375E-01 0.000000E+00
M23C6_D84 ENTERED -4.182898E-01 0.000000E+00
CEMENTITE_D011 ENTERED -4.735993E-01 0.000000E+00
GRAPHITE_A9 ENTERED -2.493896E+00 0.000000E+00
*** STATUS FOR ALL SPECIES
C ENTERED C60 ENTERED FE+2 ENTERED MN+3 ENTERED SI ENTERED
C2 ENTERED CR ENTERED FE+3 ENTERED MN+4 ENTERED SI+4 ENTERED
C3 ENTERED CR+2 ENTERED FE+4 ENTERED NB ENTERED VA ENTERED
C4 ENTERED CR+3 ENTERED MN ENTERED NB+2 ENTERED
C5 ENTERED FE ENTERED MN+2 ENTERED NB+4 ENTERED
POLY:
POLY: @@ Fcc appears twice in the list. The HCP phase also has
POLY: @@ two composition sets.
POLY:
POLY: @@ This result looks reasonable; save it to file
POLY: save tcex18 y
... the command in full is SAVE_WORKSPACES
POLY:
POLY: @@ Now calculate when bcc (ferrite) begins to form
POLY: @@ using the COMPUTE-TRANSITION command
POLY: c-t
... the command in full is COMPUTE_TRANSITION
This command is a combination of CHANGE_STATUS and SET_CONDITION
to calculate directly when a phase may form by releasing one condition.
Phase to form: bcc_a2
You must release one of these conditions
T=1373.15, W(CR)=1.5E-2, W(MN)=5E-3, W(C)=3E-3, W(SI)=3E-3, W(NB)=1E-3,
P=100000, N=1 DEGREES OF FREEDOM 0
Give the state variable to be removed /T/: t
Testing POLY result by global minimization procedure
Calculated 9014 grid points in 1 s
To form BCC_A2 the condition is set to T=1071.58417272
POLY:Hit RETURN to continue
POLY: @@ We may expect BCC to form at a lower temperature, because
POLY: @@ sometimes a higer temperature is found as there is a
POLY: @@ delta-ferrite stable at high temperatures.
POLY:
POLY: @@ Calculate the equilibrium at lower temperature again. You
POLY: @@ can do this with a SET-COND T=... command but then the
POLY: @@ temperature must be given in Kelvin. You can use the
POLY: @@ DEF-MAT command to do this in Celsius
POLY:
POLY: def-mat
... the command in full is DEFINE_MATERIAL
Same elements as before? /Y/: Y
Mass (weight) percent of C /.3/: .3
Mass (weight) percent of CR /1.5/: 1.5
Mass (weight) percent of MN /.5/: .5
Mass (weight) percent of NB /.1/: .1
Mass (weight) percent of SI /.3/: .3
Temperature (C) /798/: 800
Using global minimization procedure
Calculated 9014 grid points in 0 s
Found the set of lowest grid points in 0 s
Calculated POLY solution 1 s, total time 1 s
POLY: l-e,,,
... the command in full is LIST_EQUILIBRIUM
Output from POLY-3, equilibrium = 1, label A0 , database: TCFE11
Conditions:
T=1073.15, W(CR)=1.5E-2, W(MN)=5E-3, W(C)=3E-3, W(SI)=3E-3, W(NB)=1E-3,
P=100000, N=1
DEGREES OF FREEDOM 0
Temperature 1073.15 K ( 800.00 C), Pressure 1.000000E+05
Number of moles of components 1.00000E+00, Mass in grams 5.50374E+01
Total Gibbs energy -4.87853E+04, Enthalpy 3.03165E+04, Volume 7.17930E-06
Component Moles W-Fraction Activity Potential Ref.stat
C 1.3747E-02 3.0000E-03 4.4628E-02 -2.7744E+04 SER
CR 1.5877E-02 1.5000E-02 3.6747E-04 -7.0568E+04 SER
FE 9.5890E-01 9.7300E-01 4.8655E-03 -4.7519E+04 SER
MN 5.0091E-03 5.0000E-03 8.1198E-06 -1.0458E+05 SER
NB 5.9240E-04 1.0000E-03 2.9346E-09 -1.7530E+05 SER
SI 5.8790E-03 3.0000E-03 9.3983E-10 -1.8546E+05 SER
FCC_A1#1 Status ENTERED Driving force 0.0000E+00
Moles 9.9869E-01, Mass 5.4971E+01, Volume fraction 9.9877E-01 Mass fractions:
FE 9.74162E-01 MN 5.00593E-03 C 2.86276E-03
CR 1.49637E-02 SI 3.00363E-03 NB 1.46017E-06
FCC_A1#2 Status ENTERED Driving force 0.0000E+00
Moles 1.3082E-03, Mass 6.6495E-02, Volume fraction 1.2288E-03 Mass fractions:
NB 8.26485E-01 CR 4.49696E-02 MN 9.44662E-05
C 1.16454E-01 FE 1.19978E-02 SI 1.91601E-10
POLY:
POLY: @@ Try a slightly different COMPUTE-TRANSITION command.
POLY: @@ This finds the first phase change in the specified
POLY: @@ direction.
POLY:
POLY: c-t
... the command in full is COMPUTE_TRANSITION
This command is a combination of CHANGE_STATUS and SET_CONDITION
to calculate directly when a phase may form by releasing one condition.
Phase to form: any
You must release one of these conditions
T=1073.15, W(CR)=1.5E-2, W(MN)=5E-3, W(C)=3E-3, W(SI)=3E-3, W(NB)=1E-3,
P=100000, N=1 DEGREES OF FREEDOM 0
Give the state variable to be removed /T/: t
Estimated change (with sign) /1/: ?
FILE SYSTEM ERROR IN FILHLP
Estimated change (with sign) /1/: -1
Lowering smallest site-fraction from 0.10000E-11 to 0.10000E-12
and recalculating equilibrium
PHASE CHANGE AT 1071.5841681
BCC_A2#1 forms
Testing POLY result by global minimization procedure
Calculated 9014 grid points in 0 s
POLY: show t
... the command in full is SHOW_VALUE
 T=1071.5842
POLY: @@ The transition temperature to form BCC is the same.
POLY: @@ If we want it in Celsius enter a function.
POLY: enter fun tc=t-273;
... the command in full is ENTER_SYMBOL
POLY: show tc
... the command in full is SHOW_VALUE
TC=798.58417
POLY:
POLY:Hit RETURN to continue
POLY: @@ This is the minimum temperature for hardening because
POLY: @@ below this temperature ferrite will form from austenite.
POLY: @@ Check how a small change of the composition can change
POLY: @@ this temperature. We must then set bcc as Fix and
POLY: @@ release the condition on the temperature.
POLY:
POLY: c-st p bcc_a2=fix 0
... the command in full is CHANGE_STATUS
POLY: s-c t=none
... the command in full is SET_CONDITION
POLY: @@ The change of the calculated temperature for a small
POLY: @@ change of the amount of a component can be calculated
POLY: @@ as a derivative using the dot "." between the
POLY: @@ calculated variable and the condition.
POLY:
POLY: sh t.w(mn)
... the command in full is SHOW_VALUE
T.W(MN)=-2584.6297
POLY: sh t.w(cr)
... the command in full is SHOW_VALUE
T.W(CR)=-784.00263
POLY: sh t.w(nb)
... the command in full is SHOW_VALUE
T.W(NB)=3035.5587
POLY: sh t.w(c)
... the command in full is SHOW_VALUE
T.W(C)=-21859.659
POLY: sh t.w(si)
... the command in full is SHOW_VALUE
T.W(SI)=3012.5853
POLY:Hit RETURN to continue
POLY: @@ A negative value means the temperature decreases
POLY: @@ if the amount is increased. Check for Mn
POLY:
POLY: s-c w(mn)
... the command in full is SET_CONDITION
Value /.005000000172/: .01
POLY: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Normal POLY minimization, not global
Testing POLY result by global minimization procedure
Calculated 9014 grid points in 0 s
9 ITS, CPU TIME USED 0 SECONDS
POLY: sh t
... the command in full is SHOW_VALUE
T=1058.9736
POLY:Hit RETURN to continue
POLY: @@ The temperature decreased from 1072 to 1059
POLY: @@ i.e. 13 degrees. According to the derivatives calculated
POLY: @@ above, you can increase the temperature the same
POLY: @@ amount by increasing the amount of Si
POLY: @@ 2592/2990=0.8669 times of the change in Mn
POLY: @@ i.e. from 0.3 to 0.733 %
POLY:
POLY: s-c w(si)
... the command in full is SET_CONDITION
Value /.003/: .00733
POLY: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Normal POLY minimization, not global
Testing POLY result by global minimization procedure
Calculated 9014 grid points in 0 s
10 ITS, CPU TIME USED 0 SECONDS
POLY: sh t
... the command in full is SHOW_VALUE
T=1070.8718
POLY: @@ Being able to calculate these derivatives is a powerful
POLY: @@ feature in order to find the best way to obtain a
POLY: @@ specific property of a material.
POLY:
POLY: set-inter
... the command in full is SET_INTERACTIVE
POLY:
tcex19A

SYS:About

Thermo-Calc / DICTRA is software package for calculation of phase diagrams,

simulation of phase transformation kinetics and much more.

Copyright Foundation for Computational Thermodynamics,

Stockholm, Sweden

Software running on Windows 64-bit wordlength

Compiler: unknown compiler
License library version: 9.7.0.0036
Linked: Tue Oct 15 12:24:46 2024

SYS:SYS:MACRO
SYS: set-echo
SYS:
SYS: @@ Mapping of univariant equilibria with the liquid in Al-Cu-Si
SYS:
SYS: @@ This is the first part of a two part example showing how
SYS: @@ to map univariant equilibria with the liquid in Al-Cu-Si.
SYS: @@ Part A. Step-by-step calculation using the POLY-3 module.
SYS:
SYS: set-log ex19a,,
SYS: go da
... the command in full is GOTO_MODULE
14:58:07,243 [Thread-0] INFO LicenseManager: Initializing user: [email protected]
14:58:07,254 [Thread-0] INFO LicenseController: Running License Spring in DEV environment.
14:58:08,350 [Thread-0] INFO LicenseManager: There is an activated standalone license for [email protected] for TC-
Application
THERMODYNAMIC DATABASE module
Database folder:
C:\jenkins\workspace\dev_pipeline\generate_console_examples\databases\data
Current database: Steels/Fe-Alloys v11.0

VA /- DEFINED
DICTRA_FCC_A1 REJECTED
TDB_TCFE11: sw USER tcex19_cost2
... the command in full is SWITCH_DATABASE
Current database: User defined Database
This database does not support the DATABASE_INFORMATION command

VA /- DEFINED
14:58:09,093 [Thread-0] INFO TDBFileParser: USER_1537738403_19, number of lines read: 470
14:58:09,572 [Thread-0] INFO DatabaseUtils: Parsing of USER_1537738403_19 completed in 561 ms
TDB_USER: d-sys
... the command in full is DEFINE_SYSTEM
ELEMENTS: cu al si
CU AL SI
DEFINED
TDB_USER: l-s c
... the command in full is LIST_SYSTEM
LIQUID:L :AL CU SI:
ALCE_AMORPHOUS :AL:
ALCUZN_T :AL:CU VA:
ALCU_DELTA :AL:CU:
ALCU_EPSILON :AL CU:CU:
ALCU_ETA :AL CU:CU:
ALCU_PRIME :AL:CU:
ALCU_THETA :AL:AL CU:
ALCU_ZETA :AL:CU:
ALLI :AL:VA:
ALMO :AL:AL:
ALM_D019 :AL:AL:
ALND_AMORPHOUS :AL:
ALTI :AL:AL:
BCC_A2 :AL CU SI:VA:
BCC_B2 :AL CU SI:AL CU SI:VA:
BCT_A5 :AL:
CBCC_A12 :AL SI:VA:
CR3SI_A15 :SI:AL SI:
CRSI2 :SI:SI:
CU19SI6_ETA :CU:SI:
CU33SI7_DELTA :CU:SI:
CU4SI_EPSILON :CU:SI:
CU56SI11_GAMMA :CU:SI:
CU6Y :CU:CU2:
CUB_A13 :AL SI:VA:
CUB_A15 :SI:AL SI:
DIAMOND_A4 :AL SI:
FCC_A1 :AL CU SI:VA:
GAMMA_D83 :AL:AL CU:CU:
GAMMA_H :AL:AL CU:CU:
HCP_A3 :AL CU SI:VA:
HCP_ZN :AL CU SI:VA:
LAVES_C14 :AL CU:AL CU:
LAVES_C15 :AL CU SI:AL CU SI:
LAVES_C36 :AL CU:AL CU:
SIV3 :SI:SI:
TDB_USER: get
... the command in full is GET_DATA
14:58:09,715 [Thread-0] INFO JavaWrapper: *** Invoking Gibbs Energy System v6 ***
ELEMENTS .....
SPECIES ......
PHASES .......
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
PARAMETERS ...
FUNCTIONS ....
Use the command LIST_REFERENCES to see the list of references for assessed data

-OK-
TDB_USER: go p-3
... the command in full is GOTO_MODULE
14:58:10,141 [Thread-0] INFO StandaloneLicenseController: Checking out license for: Thermo-Calc

POLY version 3.32

POLY: s-c t=1300,p=101325,n=1
 ... the command in full is SET_CONDITION
POLY: l-c
... the command in full is LIST_CONDITIONS
T=1300, P=101325, N=1
DEGREES OF FREEDOM 2
POLY: s-c x(si)=.25,x(al)=.2
... the command in full is SET_CONDITION
POLY: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Using global minimization procedure
14:58:10,553 [Thread-0] INFO Database: Preparing system for use: USER_1537738403_19
14:58:11,558 [Thread-0] INFO Phase: Preparing phase for use: LIQUID
14:58:11,974 [Thread-0] INFO Phase: Preparing phase for use: ALCE_AMORPHOUS
14:58:12,300 [Thread-0] INFO Phase: Preparing phase for use: ALCUZN_T
14:58:12,578 [Thread-0] INFO Phase: Preparing phase for use: ALCU_DELTA
14:58:12,903 [Thread-0] INFO Phase: Preparing phase for use: ALCU_EPSILON
14:58:13,181 [Thread-0] INFO Phase: Preparing phase for use: ALCU_ETA
14:58:13,444 [Thread-0] INFO Phase: Preparing phase for use: ALCU_PRIME
14:58:13,723 [Thread-0] INFO Phase: Preparing phase for use: ALCU_THETA
14:58:14,074 [Thread-0] INFO Phase: Preparing phase for use: ALCU_ZETA
14:58:14,360 [Thread-0] INFO Phase: Preparing phase for use: ALLI
14:58:14,599 [Thread-0] INFO Phase: Preparing phase for use: ALMO
14:58:14,869 [Thread-0] INFO Phase: Preparing phase for use: ALM_D019
14:58:15,132 [Thread-0] INFO Phase: Preparing phase for use: ALND_AMORPHOUS
14:58:15,382 [Thread-0] INFO Phase: Preparing phase for use: ALTI
14:58:15,721 [Thread-0] INFO Phase: Preparing phase for use: BCC_B2
14:58:16,030 [Thread-0] INFO Phase: Preparing phase for use: BCC_A2
14:58:16,376 [Thread-0] INFO Phase: Preparing phase for use: BCT_A5
14:58:16,611 [Thread-0] INFO Phase: Preparing phase for use: CBCC_A12
14:58:16,854 [Thread-0] INFO Phase: Preparing phase for use: CR3SI_A15
14:58:17,120 [Thread-0] INFO Phase: Preparing phase for use: CRSI2
14:58:17,353 [Thread-0] INFO Phase: Preparing phase for use: CU19SI6_ETA
14:58:17,635 [Thread-0] INFO Phase: Preparing phase for use: CU33SI7_DELTA
14:58:17,872 [Thread-0] INFO Phase: Preparing phase for use: CU4SI_EPSILON
14:58:18,172 [Thread-0] INFO Phase: Preparing phase for use: CU56SI11_GAMMA
14:58:18,509 [Thread-0] INFO Phase: Preparing phase for use: CU6Y
14:58:18,747 [Thread-0] INFO Phase: Preparing phase for use: CUB_A13
14:58:19,019 [Thread-0] INFO Phase: Preparing phase for use: CUB_A15
14:58:19,249 [Thread-0] INFO Phase: Preparing phase for use: DIAMOND_A4
14:58:19,489 [Thread-0] INFO Phase: Preparing phase for use: FCC_A1
14:58:19,795 [Thread-0] INFO Phase: Preparing phase for use: GAMMA_D83
14:58:20,028 [Thread-0] INFO Phase: Preparing phase for use: GAMMA_H
14:58:20,269 [Thread-0] INFO Phase: Preparing phase for use: HCP_A3
14:58:20,560 [Thread-0] INFO Phase: Preparing phase for use: HCP_ZN
14:58:20,812 [Thread-0] INFO Phase: Preparing phase for use: LAVES_C14
14:58:21,061 [Thread-0] INFO Phase: Preparing phase for use: LAVES_C15
14:58:21,455 [Thread-0] INFO Phase: Preparing phase for use: LAVES_C36
14:58:21,739 [Thread-0] INFO Phase: Preparing phase for use: SIV3
Calculated 16744 grid points in 23 s
Found the set of lowest grid points in 0 s
Calculated POLY solution 0 s, total time 23 s
POLY: l-e
... the command in full is LIST_EQUILIBRIUM
OUTPUT TO SCREEN OR FILE /SCREEN/:
Options /VWCS/: vwcs
Output from POLY-3, equilibrium = 1, label A0 , database: USER
Conditions:
T=1300, P=101325, N=1, X(SI)=0.25, X(AL)=0.2
DEGREES OF FREEDOM 0
Temperature 1300.00 K ( 1026.85 C), Pressure 1.013250E+05
Number of moles of components 1.00000E+00, Mass in grams 4.73679E+01
Total Gibbs energy -8.02595E+04, Enthalpy 3.22931E+04, Volume 0.00000E+00
Component Moles W-Fraction Activity Potential Ref.stat
AL 2.0000E-01 1.1393E-01 5.1836E-05 -1.0666E+05 SER
CU 5.5000E-01 7.3785E-01 4.1349E-04 -8.4211E+04 SER
SI 2.5000E-01 1.4823E-01 9.3957E-03 -5.0450E+04 SER
LIQUID Status ENTERED Driving force 0.0000E+00
Moles 1.0000E+00, Mass 4.7368E+01, Volume fraction 0.0000E+00 Mass fractions:
CU 7.37847E-01 SI 1.48228E-01 AL 1.13925E-01
POLY:Hit RETURN to continue
POLY: @@ We want to calculate the monovariant lines with liquid.
POLY: @@ Select two compositions and the temperature as the axis.
POLY: s-a-v 1 x(al)
... the command in full is SET_AXIS_VARIABLE
Min value /0/: 0
Max value /1/: 1
Increment /.025/: .01
POLY: s-a-v 2 x(si)
... the command in full is SET_AXIS_VARIABLE
Min value /0/: 0
Max value /1/: 1
Increment /.025/: .01
POLY: s-a-v 3 t 500 2000 25
... the command in full is SET_AXIS_VARIABLE
POLY: @@ Set liquid as "present", otherwise all monovariant lines
POLY: @@ are calculated.
POLY: adva
... the command in full is ADVANCED_OPTIONS
Which option? /STEP_AND_MAP/: ?
EQUILIBRIUM_CALCUL NEW_COMPOSITION_SET STABILITY_CHECK
GLOBAL_MINIMIZATION OUTPUT_FILE_FOR_SHOW STEP_AND_MAP
IGNORE_COMPOSI_SET_ORDER PARAEQUILIBRIUM T-ZERO TEMPERATURE
KEEP_COMP_SET_NUMBERS PHASE_ADDITION TOGGLE_ALTERNATE_MODE
LIST_PHASE_ADDITION PRESENT_PHASE
MAJOR_CONSTITUENTS SHOW_FOR_T=
Which option? /STEP_AND_MAP/: present
Phase name /NONE/: liquid
POLY:
POLY: save tcex19a1 y
... the command in full is SAVE_WORKSPACES
POLY: map
Version R mapping is selected
Organizing start points
NO INITIAL EQUILIBRIUM ADDED, TRYING TO FIX ONE
Generating start point 1
Generating start point 2
Phase region boundary 1 at: 8.426E-02 2.500E-01 1.182E+03
 LIQUID
** BCC_B2
** DIAMOND_A4
*** Buffer saved on file:
c:\jenkins\workspace\dev_pipeline\generate_console_examples\examples\tcex19A\tc
ex19a1.POLY3
CALCULATED 35 EQUILIBRIA
Phase region boundary 2 at: 4.045E-01 1.269E-01 9.785E+02
LIQUID
ALCU_EPSILON
** BCC_B2
** DIAMOND_A4
SKIPPING LINE WITHOUT LIQUID#1
Phase region boundary 2 at: 4.045E-01 1.269E-01 9.785E+02
LIQUID
** ALCU_EPSILON
** BCC_B2
Terminating at diagram limit
CALCULATED 18 EQUILIBRIA
Phase region boundary 2 at: 4.045E-01 1.269E-01 9.785E+02
LIQUID
** ALCU_EPSILON
** DIAMOND_A4
CALCULATED 20 EQUILIBRIA
Phase region boundary 2 at: 5.755E-01 8.764E-02 8.678E+02
LIQUID
** ALCU_EPSILON
ALCU_ETA
** DIAMOND_A4
SKIPPING LINE WITHOUT LIQUID#1
Phase region boundary 2 at: 5.755E-01 8.764E-02 8.678E+02
LIQUID
** ALCU_EPSILON
** ALCU_ETA
Terminating at diagram limit
CALCULATED 16 EQUILIBRIA
Phase region boundary 2 at: 5.755E-01 8.764E-02 8.678E+02
LIQUID
** ALCU_ETA
** DIAMOND_A4
CALCULATED 8 EQUILIBRIA
Phase region boundary 2 at: 6.299E-01 7.685E-02 8.291E+02
LIQUID
** ALCU_ETA
ALCU_THETA
** DIAMOND_A4
SKIPPING LINE WITHOUT LIQUID#1
Phase region boundary 2 at: 6.299E-01 7.685E-02 8.291E+02
LIQUID
** ALCU_ETA
** ALCU_THETA
Terminating at diagram limit
CALCULATED 13 EQUILIBRIA
Phase region boundary 2 at: 6.299E-01 7.685E-02 8.291E+02
LIQUID
** ALCU_THETA
** DIAMOND_A4
CALCULATED 18 EQUILIBRIA
Phase region boundary 2 at: 7.774E-01 7.282E-02 7.852E+02
LIQUID
** ALCU_THETA
** DIAMOND_A4
FCC_A1
SKIPPING LINE WITHOUT LIQUID#1
Phase region boundary 2 at: 7.774E-01 7.282E-02 7.852E+02
LIQUID
** ALCU_THETA
** FCC_A1
Terminating at diagram limit
CALCULATED 12 EQUILIBRIA
Phase region boundary 2 at: 7.774E-01 7.282E-02 7.852E+02
LIQUID
** DIAMOND_A4
** FCC_A1
*** SORRY CANNOT CONTINUE *** 4
CALCULATED 18 EQUILIBRIA
Phase region boundary 2 at: 8.426E-02 2.500E-01 1.182E+03
LIQUID
** BCC_B2
** DIAMOND_A4
CALCULATED 8 EQUILIBRIA
Phase region boundary 2 at: 3.577E-02 2.616E-01 1.025E+03
LIQUID
** BCC_B2
CU19SI6_ETA
** DIAMOND_A4
SKIPPING LINE WITHOUT LIQUID#1
Phase region boundary 2 at: 3.577E-02 2.616E-01 1.025E+03
LIQUID
** BCC_B2
** CU19SI6_ETA
Terminating at diagram limit
CALCULATED 12 EQUILIBRIA
Phase region boundary 2 at: 3.577E-02 2.616E-01 1.025E+03
LIQUID
** CU19SI6_ETA
** DIAMOND_A4
Terminating at diagram limit
CALCULATED 9 EQUILIBRIA
 *** LAST BUFFER SAVED ON FILE: c:\jenkins\workspace\dev_pipeline\generate_console_examples\examples\tcex19A\tcex19a1.POLY3
CPU time for mapping 2 seconds
POLY:
POLY: @@ The monovariant line FCC/BCC/LIQ in the Cu corner is not
POLY: @@ connected, so add a start point. This is different from a
POLY: @@ MAP with two axes, where all connected or non-connected
POLY: @@ lines can be found automatically.
POLY:
POLY: read tcex19a1
... the command in full is READ_WORKSPACES
POLY:
POLY: s-c x(al)=.1 x(si)=.1
... the command in full is SET_CONDITION
POLY: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Using global minimization procedure
Calculated 16744 grid points in 2 s
Found the set of lowest grid points in 0 s
Calculated POLY solution 0 s, total time 2 s
POLY: adva
... the command in full is ADVANCED_OPTIONS
Which option? /STEP_AND_MAP/: present
Phase name /LIQUID#1/: liquid
POLY:
POLY: map
Version R mapping is selected
Organizing start points
NO INITIAL EQUILIBRIUM ADDED, TRYING TO FIX ONE
Generating start point 1
Generating start point 2
Phase region boundary 1 at: 4.390E-02 1.000E-01 1.285E+03
LIQUID
** BCC_B2
** FCC_A1
Terminating at diagram limit
CALCULATED 18 EQUILIBRIA
Phase region boundary 2 at: 4.390E-02 1.000E-01 1.285E+03
LIQUID
** BCC_B2
** FCC_A1
Terminating at diagram limit
CALCULATED 9 EQUILIBRIA
*** LAST BUFFER SAVED ON FILE: c:\jenkins\workspace\dev_pipeline\generate_console_examples\examples\tcex19A\tcex19a1.POLY3
CPU time for mapping 1 seconds
POLY: post
POLY-3 POSTPROCESSOR VERSION 3.2
Setting automatic diagram axes
POST: @@ We want the liquid compositions only
POST: s-d-a x x(liquid,al)
... the command in full is SET_DIAGRAM_AXIS
POST: s-d-a y x(liquid,si)
... the command in full is SET_DIAGRAM_AXIS
POST: s-lab b
... the command in full is SET_LABEL_CURVE_OPTION
POST:
POST: set-title example 19Aa
POST:
POST: SET_EXP_FILE_FORMAT 5
POST: MAKE c:\jenkins\workspace\dev_pipeline\generate_console_examples/unite/distribution\macroResult.exp Y
... the command in full is MAKE_EXPERIMENTAL_DATAFI
POST: SET_EXP_FILE_FORMAT 10
POST:
POST: plot
... the command in full is PLOT_DIAGRAM

POST:
POST:Hit RETURN to continue
POST: @@ Make it triangular and scale the axis
POST: s-d-t
... the command in full is SET_DIAGRAM_TYPE
TRIANGULAR DIAGRAM (Y OR N) /N/: y,,,,,,
POST: s-sc y n 0 1
... the command in full is SET_SCALING_STATUS
POST: s-sc x n 0 1
... the command in full is SET_SCALING_STATUS
POST: @@ Plot the phases stable along the lines
POST: s-lab b
... the command in full is SET_LABEL_CURVE_OPTION
POST:
POST:
POST: SET_EXP_FILE_FORMAT 5
POST: MAKE c:\jenkins\workspace\dev_pipeline\generate_console_examples/unite/distribution\macroResult.exp Y
... the command in full is MAKE_EXPERIMENTAL_DATAFI
POST: SET_EXP_FILE_FORMAT 10
POST:
POST: plot
... the command in full is PLOT_DIAGRAM

POST:
POST:Hit RETURN to continue
POST: @@ Take away the phase labels and add tic
POST: @@ marks along the lines (the Z axis)
POST:
POST: s-lab n
... the command in full is SET_LABEL_CURVE_OPTION
POST: s-d-a z t-c
... the command in full is SET_DIAGRAM_AXIS
POST: s-sc z n 500 1000
... the command in full is SET_SCALING_STATUS
POST: set-title example 19Ab
POST:
POST:
POST: SET_EXP_FILE_FORMAT 5
POST: MAKE c:\jenkins\workspace\dev_pipeline\generate_console_examples/unite/distribution\macroResult.exp Y
... the command in full is MAKE_EXPERIMENTAL_DATAFI
POST: SET_EXP_FILE_FORMAT 10
POST:
POST: plot
... the command in full is PLOT_DIAGRAM

POST:
POST:Hit RETURN to continue
POST: @@ Make a new calculation to overlay the monovariant
POST: @@ lines with isothermal calculations
POST:
POST: make tcex19a y
... the command in full is MAKE_EXPERIMENTAL_DATAFI
POST: back
POLY: read tcex19a1
... the command in full is READ_WORKSPACES
POLY:
POLY: s-a-v 3
... the command in full is SET_AXIS_VARIABLE
Condition /T/: none
POLY: c-e
 ... the command in full is COMPUTE_EQUILIBRIUM
Using global minimization procedure
Calculated 16744 grid points in 1 s
Found the set of lowest grid points in 0 s
Calculated POLY solution 0 s, total time 1 s
POLY: save tcex19a2 y
... the command in full is SAVE_WORKSPACES
POLY: l-c
... the command in full is LIST_CONDITIONS
T=1300, P=101325, N=1, X(SI)=0.25, X(AL)=0.2
DEGREES OF FREEDOM 0
POLY: s-c x(al)
... the command in full is SET_CONDITION
Value /.2/: .10
POLY: @@ Use ADD to have several start points at different
POLY: @@ temperatures. But do not use default direction as
POLY: @@ that creates many start points. Increasing the Si
POLY: @@ content makes a solid phase stable.
POLY:
POLY: adva
... the command in full is ADVANCED_OPTIONS
Which option? /STEP_AND_MAP/: present
Phase name /LIQUID#1/: liquid
POLY: add 2
... the command in full is ADD_INITIAL_EQUILIBRIUM
POLY: add -2
... the command in full is ADD_INITIAL_EQUILIBRIUM
POLY:
POLY:
POLY: @@ You can have initial equilibria for different conditions
POLY: @@ at the same time. Just the axis variables have to be
POLY: @@ the same. To make nice isothermal curves is not easy;
POLY: @@ try with several start points to find all curve sections.
POLY:
POLY: s-c t
... the command in full is SET_CONDITION
Value /1300/: 1200
POLY: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Using global minimization procedure
Calculated 16744 grid points in 0 s
Found the set of lowest grid points in 0 s
Calculated POLY solution 0 s, total time 0 s
POLY: adva
... the command in full is ADVANCED_OPTIONS
Which option? /STEP_AND_MAP/: present
Phase name /LIQUID#1/: liquid
POLY: add 2
... the command in full is ADD_INITIAL_EQUILIBRIUM
POLY: add -2
... the command in full is ADD_INITIAL_EQUILIBRIUM
POLY:
POLY:
POLY: s-c t
... the command in full is SET_CONDITION
Value /1200/: 1100
POLY: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Using global minimization procedure
Calculated 16744 grid points in 1 s
Found the set of lowest grid points in 0 s
Calculated POLY solution 0 s, total time 1 s
POLY: adva
... the command in full is ADVANCED_OPTIONS
Which option? /STEP_AND_MAP/: present
Phase name /LIQUID#1/: liquid
POLY: add 2
... the command in full is ADD_INITIAL_EQUILIBRIUM
POLY: add -2
... the command in full is ADD_INITIAL_EQUILIBRIUM
POLY:
POLY:
POLY: @@ This line exists only in the Al rich corner
POLY: s-c x(al)=.5 x(si)=.1
... the command in full is SET_CONDITION
POLY: s-c t
... the command in full is SET_CONDITION
Value /1100/: 1000
POLY: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Using global minimization procedure
Calculated 16744 grid points in 0 s
Found the set of lowest grid points in 0 s
Calculated POLY solution 0 s, total time 0 s
POLY: adva
... the command in full is ADVANCED_OPTIONS
Which option? /STEP_AND_MAP/: present
Phase name /LIQUID#1/: liquid
POLY: add 2
... the command in full is ADD_INITIAL_EQUILIBRIUM
POLY: add -2
... the command in full is ADD_INITIAL_EQUILIBRIUM
POLY:
POLY: @@ A start point in the low melting Al corner too
POLY:
POLY: s-c x(al)=.9 x(si)=.01 t=900
... the command in full is SET_CONDITION
POLY: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Using global minimization procedure
Calculated 16744 grid points in 0 s
Found the set of lowest grid points in 0 s
Calculated POLY solution 0 s, total time 0 s
POLY: adva
... the command in full is ADVANCED_OPTIONS
Which option? /STEP_AND_MAP/: present
Phase name /LIQUID#1/: liquid
POLY: add 1
... the command in full is ADD_INITIAL_EQUILIBRIUM
POLY: add -1
... the command in full is ADD_INITIAL_EQUILIBRIUM
POLY:
POLY:
POLY: map
Version S mapping is selected
Organizing start points
Using ADDED start equilibria
Generating start point 1
Generating start point 2
Generating start point 3
Generating start point 4
Generating start point 5
Generating start point 6
Generating start point 7
Generating start point 8
Generating start point 9
Generating start point 10
Working hard
Generating start point 11
Generating start point 12
Generating start point 13
Generating start point 14
Generating start point 15
Generating start point 16
Generating start point 17
Generating start point 18
Generating start point 19
Generating start point 20
Working hard
Phase region boundary 1 at: 5.000E-02 6.891E-01
LIQUID
** DIAMOND_A4
Calculated 10 equilibria
Phase region boundary 2 at: 5.000E-02 6.891E-01
LIQUID
** DIAMOND_A4
Calculated 52 equilibria
Phase region boundary 3 at: 1.004E-01 3.055E-02
LIQUID
** FCC_A1
Calculated 21 equilibria
Phase region boundary 4 at: 1.004E-01 3.055E-02
LIQUID
** FCC_A1
Calculated. 5 equilibria
Phase region boundary 5 at: 1.373E-01 1.932E-02
LIQUID
** BCC_B2
** FCC_A1
Phase region boundary 6 at: 1.463E-01 2.848E-02
LIQUID
** BCC_B2
Calculated 51 equilibria
Phase region boundary 7 at: 1.373E-01 1.932E-02
LIQUID
** FCC_A1
Calculated 27 equilibria
Phase region boundary 8 at: 5.000E-02 6.515E-01
LIQUID
** DIAMOND_A4
Calculated 43 equilibria
Phase region boundary 9 at: 5.000E-02 6.515E-01
LIQUID
** DIAMOND_A4
Calculated 52 equilibria
Phase region boundary 10 at: 1.081E-01 1.639E-01
LIQUID
** BCC_B2
Calculated. 16 equilibria
Phase region boundary 11 at: 2.872E-02 1.169E-01
LIQUID
** BCC_B2
** FCC_A1
Phase region boundary 12 at: 2.764E-02 9.624E-02
LIQUID
** FCC_A1
Calculated 13 equilibria
Phase region boundary 13 at: 2.872E-02 1.169E-01
LIQUID
** BCC_B2
Calculated 70 equilibria
Phase region boundary 14 at: 1.081E-01 1.639E-01
LIQUID
** BCC_B2
Calculated 44 equilibria
Phase region boundary 15 at: 5.000E-02 6.262E-01
LIQUID
** DIAMOND_A4
Calculated 38 equilibria
Phase region boundary 16 at: 5.000E-02 6.262E-01
LIQUID
** DIAMOND_A4
Calculated 56 equilibria
Phase region boundary 17 at: 1.116E-01 1.999E-01
LIQUID
** BCC_B2
Calculated 23 equilibria
 Phase region boundary 18 at: 1.116E-01 1.999E-01
LIQUID
** BCC_B2
Calculated. 34 equilibria
Phase region boundary 19 at: 4.370E-01 1.765E-02
LIQUID
** ALCU_EPSILON
** BCC_B2
Phase region boundary 20 at: 4.453E-01 1.265E-02
LIQUID
** ALCU_EPSILON
Calculated 18 equilibria
Phase region boundary 21 at: 4.370E-01 1.765E-02
LIQUID
** BCC_B2
Calculated. 43 equilibria
Phase region boundary 22 at: 2.106E-02 1.939E-01
LIQUID
** BCC_B2
** CU19SI6_ETA
Phase region boundary 23 at: 7.190E-03 2.263E-01
LIQUID
** CU19SI6_ETA
Calculated 24 equilibria
Phase region boundary 24 at: 2.500E-01 5.691E-01
LIQUID
** DIAMOND_A4
Calculated. 8 equilibria
Phase region boundary 25 at: 1.890E-01 5.683E-01
LIQUID
** BCC_B2
** DIAMOND_A4
Phase region boundary 26 at: 3.667E-01 1.003E-01
LIQUID
** BCC_B2
Calculated. 5 equilibria
Phase region boundary 27 at: 3.979E-01 7.953E-02
LIQUID
** ALCU_EPSILON
** BCC_B2
Phase region boundary 28 at: 4.219E-01 5.542E-02
LIQUID
** ALCU_EPSILON
Calculated 28 equilibria
Phase region boundary 29 at: 1.890E-01 5.683E-01
LIQUID
** DIAMOND_A4
Calculated 42 equilibria
Phase region boundary 30 at: 2.500E-01 5.691E-01
LIQUID
** DIAMOND_A4
Calculated 49 equilibria
Phase region boundary 31 at: 4.698E-01 3.348E-02
LIQUID
** ALCU_EPSILON
Calculated. 6 equilibria
Terminating at known equilibrium
Phase region boundary 32 at: 4.698E-01 3.348E-02
LIQUID
** ALCU_EPSILON
Calculated 27 equilibria
Phase region boundary 33 at: 9.694E-01 5.516E-03
LIQUID
** FCC_A1
Calculated 12 equilibria
Phase region boundary 34 at: 9.694E-01 5.516E-03
LIQUID
** FCC_A1
Calculated 16 equilibria
Phase region boundary 35 at: 5.506E-01 5.000E-03
LIQUID
** ALCU_EPSILON
Calculated 18 equilibria
Phase region boundary 36 at: 5.506E-01 5.000E-03
LIQUID
** ALCU_EPSILON
Calculated. 10 equilibria
Phase region boundary 37 at: 4.954E-01 4.888E-02
LIQUID
** ALCU_EPSILON
** DIAMOND_A4
Phase region boundary 38 at: 2.690E-01 5.489E-01
LIQUID
** DIAMOND_A4
Calculated 35 equilibria
Phase region boundary 39 at: 4.954E-01 4.888E-02
LIQUID
** ALCU_EPSILON
Calculated 22 equilibria
*** BUFFER SAVED ON FILE: c:\jenkins\workspace\dev_pipeline\generate_console_examples\examples\tcex19A\tcex19a2.POLY3
CPU time for mapping 14 seconds
POLY: post
POLY-3 POSTPROCESSOR VERSION 3.2
Setting automatic diagram axes
POST: s-d-a x x(liquid,al)
... the command in full is SET_DIAGRAM_AXIS
POST: s-d-a y x(liquid,si)
... the command in full is SET_DIAGRAM_AXIS
POST: s-d-ty y,,,,
... the command in full is SET_DIAGRAM_TYPE
POST:
POST:
POST: set-title example 19Ac
POST:
POST:
POST: SET_EXP_FILE_FORMAT 5
POST: MAKE c:\jenkins\workspace\dev_pipeline\generate_console_examples/unite/distribution\macroResult.exp Y
... the command in full is MAKE_EXPERIMENTAL_DATAFI
POST: SET_EXP_FILE_FORMAT 10
POST:
POST: plot
... the command in full is PLOT_DIAGRAM

POST:
POST:Hit RETURN to continue
POST: a-e-d y tcex19a
... the command in full is APPEND_EXPERIMENTAL_DATA
PROLOGUE NUMBER: /0/: 0
DATASET NUMBER(s): /-1/: 1
POST: set-title example 19Ad
POST:
POST:
POST: SET_EXP_FILE_FORMAT 5
POST: MAKE c:\jenkins\workspace\dev_pipeline\generate_console_examples/unite/distribution\macroResult.exp Y
... the command in full is MAKE_EXPERIMENTAL_DATAFI
POST: SET_EXP_FILE_FORMAT 10
POST:
POST: plot
... the command in full is PLOT_DIAGRAM

POST:
POST:Hit RETURN to continue
POST: add .1 .4 n 1300 K
... the command in full is ADD_LABEL_TEXT
Text size: /.36/:
POST:
POST: add .1 .3 n 1200 K
... the command in full is ADD_LABEL_TEXT
Text size: /.36/:
POST:
POST: set-title example 19Ae
POST:
POST:
POST: SET_EXP_FILE_FORMAT 5
POST: MAKE c:\jenkins\workspace\dev_pipeline\generate_console_examples/unite/distribution\macroResult.exp Y
... the command in full is MAKE_EXPERIMENTAL_DATAFI
POST: SET_EXP_FILE_FORMAT 10
POST:
POST: plot
... the command in full is PLOT_DIAGRAM

POST:
POST: set-inter
... the command in full is SET_INTERACTIVE_MODE
POST:
tcex19B

SYS:About

Thermo-Calc / DICTRA is software package for calculation of phase diagrams,

simulation of phase transformation kinetics and much more.

Copyright Foundation for Computational Thermodynamics,

Stockholm, Sweden

Software running on Windows 64-bit wordlength

Compiler: unknown compiler
License library version: 9.7.0.0036
Linked: Tue Oct 15 12:24:46 2024

SYS:SYS:MACRO
SYS: set-echo
SYS:
SYS: @@ Mapping of univariant equilibria with the liquid in Al-Cu-Si
SYS:
SYS: @@ This is the second part of a two part example showing how
SYS: @@ to map univariant equilibria with the liquid in Al-Cu-Si.
SYS: @@ Part B. Using the Ternary module, you can get the
SYS: @@ information on invariant reactions, such as temperature
SYS: @@ and compositions.
SYS:
SYS: set-log ex19b,,
SYS: go ter
... the command in full is GOTO_MODULE
14:59:34,529 [Thread-0] INFO LicenseManager: Initializing user: [email protected]
14:59:34,544 [Thread-0] INFO LicenseController: Running License Spring in DEV environment.
14:59:35,613 [Thread-0] INFO LicenseManager: There is an activated standalone license for [email protected] for TC-
Application
14:59:35,614 [Thread-0] INFO StandaloneLicenseController: Checking out license for: Thermo-Calc

Quick ternary phase diagram calculation module

THERMODYNAMIC DATABASE module

Database folder:
C:\jenkins\workspace\dev_pipeline\generate_console_examples\databases\data
Current database: Steels/Fe-Alloys v11.0

VA /- DEFINED
DICTRA_FCC_A1 REJECTED
Current database: Iron Demo Database v5.0

VA /- DEFINED
Database: /FEDEMO/: user tcex19_cost2.TDB
Current database: User defined Database
This database does not support the DATABASE_INFORMATION command

VA /- DEFINED
14:59:36,590 [Thread-0] INFO TDBFileParser: USER_1760156540_19, number of lines read: 470
14:59:36,974 [Thread-0] INFO DatabaseUtils: Parsing of USER_1760156540_19 completed in 460 ms
First element: al cu si
Phase Diagram, Monovariants, or Liquidus Surface: /Phase_Diagram/: L
Min temperature, C /25/: 25
Max temperature, C /2500/: 2500
Temperature interval /100/: 100
Global minimization on: /N/: N
VA /- DEFINED
REINITIATING GES .....
AL CU SI
DEFINED
*** ERROR GAS INPUT IGNORED
**********************************************************
* WARNING: This database has no list of assessed systems *
* The diagram may be wrong. *
**********************************************************

Quit? /Y/: N
14:59:37,112 [Thread-0] INFO JavaWrapper: *** Invoking Gibbs Energy System v6 ***
ELEMENTS .....
SPECIES ......
PHASES .......
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
PARAMETERS ...
FUNCTIONS ....

Use the command LIST_REFERENCES to see the list of references for assessed data

-OK-
Forcing automatic start values
Automatic start values will be set
14:59:37,639 [Thread-0] INFO Database: Preparing system for use: USER_1760156540_19
14:59:38,646 [Thread-0] INFO Phase: Preparing phase for use: LIQUID
14:59:38,996 [Thread-0] INFO Phase: Preparing phase for use: ALCE_AMORPHOUS
14:59:39,332 [Thread-0] INFO Phase: Preparing phase for use: ALCUZN_T
14:59:39,606 [Thread-0] INFO Phase: Preparing phase for use: ALCU_DELTA
14:59:39,905 [Thread-0] INFO Phase: Preparing phase for use: ALCU_EPSILON
14:59:40,230 [Thread-0] INFO Phase: Preparing phase for use: ALCU_ETA
14:59:40,503 [Thread-0] INFO Phase: Preparing phase for use: ALCU_PRIME
14:59:40,799 [Thread-0] INFO Phase: Preparing phase for use: ALCU_THETA
14:59:41,106 [Thread-0] INFO Phase: Preparing phase for use: ALCU_ZETA
14:59:41,409 [Thread-0] INFO Phase: Preparing phase for use: ALLI
14:59:41,676 [Thread-0] INFO Phase: Preparing phase for use: ALMO
14:59:41,942 [Thread-0] INFO Phase: Preparing phase for use: ALM_D019
14:59:42,222 [Thread-0] INFO Phase: Preparing phase for use: ALND_AMORPHOUS
14:59:42,466 [Thread-0] INFO Phase: Preparing phase for use: ALTI
14:59:42,813 [Thread-0] INFO Phase: Preparing phase for use: BCC_B2
14:59:43,117 [Thread-0] INFO Phase: Preparing phase for use: BCC_A2
14:59:43,408 [Thread-0] INFO Phase: Preparing phase for use: BCT_A5
14:59:43,643 [Thread-0] INFO Phase: Preparing phase for use: CBCC_A12
14:59:43,917 [Thread-0] INFO Phase: Preparing phase for use: CR3SI_A15
14:59:44,149 [Thread-0] INFO Phase: Preparing phase for use: CRSI2
14:59:44,424 [Thread-0] INFO Phase: Preparing phase for use: CU19SI6_ETA
14:59:44,663 [Thread-0] INFO Phase: Preparing phase for use: CU33SI7_DELTA
14:59:44,898 [Thread-0] INFO Phase: Preparing phase for use: CU4SI_EPSILON
14:59:45,267 [Thread-0] INFO Phase: Preparing phase for use: CU56SI11_GAMMA
14:59:45,547 [Thread-0] INFO Phase: Preparing phase for use: CU6Y
14:59:45,829 [Thread-0] INFO Phase: Preparing phase for use: CUB_A13
14:59:46,068 [Thread-0] INFO Phase: Preparing phase for use: CUB_A15
14:59:46,319 [Thread-0] INFO Phase: Preparing phase for use: DIAMOND_A4
14:59:46,609 [Thread-0] INFO Phase: Preparing phase for use: FCC_A1
14:59:46,845 [Thread-0] INFO Phase: Preparing phase for use: GAMMA_D83
14:59:47,088 [Thread-0] INFO Phase: Preparing phase for use: GAMMA_H
14:59:47,388 [Thread-0] INFO Phase: Preparing phase for use: HCP_A3
14:59:47,620 [Thread-0] INFO Phase: Preparing phase for use: HCP_ZN
14:59:47,857 [Thread-0] INFO Phase: Preparing phase for use: LAVES_C14
14:59:48,198 [Thread-0] INFO Phase: Preparing phase for use: LAVES_C15
14:59:48,474 [Thread-0] INFO Phase: Preparing phase for use: LAVES_C36
14:59:48,718 [Thread-0] INFO Phase: Preparing phase for use: SIV3
Forcing automatic start values
Automatic start values will be set
Forcing automatic start values
Automatic start values will be set
T = 1673.15 K
Version S mapping is selected
Organizing start points
Using ADDED start equilibria
Generating start point 1
Generating start point 2
Phase region boundary 1 at: 7.327E-03 9.853E-01
LIQUID
** DIAMOND_A4
Calculated 15 equilibria
Phase region boundary 2 at: 7.327E-03 9.853E-01
LIQUID
** DIAMOND_A4
Calculated 15 equilibria
*** BUFFER SAVED ON FILE: C:\Users\azureuser\AppData\Local\Temp\MONOVAR_002.POLY3
CPU time for mapping 4 seconds
T = 1573.15 K
This file contains results from a previous STEP or MAP command.
The SAVE command will save the current status of the program but destroy
the results from the previous STEP or MAP commands.
Version S mapping is selected
Organizing start points
Using ADDED start equilibria
Generating start point 1
Generating start point 2
Phase region boundary 1 at: 7.453E-02 8.883E-01
LIQUID
** DIAMOND_A4
Calculated 23 equilibria
Phase region boundary 2 at: 7.453E-02 8.883E-01
LIQUID
** DIAMOND_A4
Calculated 25 equilibria
*** BUFFER SAVED ON FILE: C:\Users\azureuser\AppData\Local\Temp\MONOVAR_002.POLY3
CPU time for mapping 1 seconds
T = 1473.15 K
This file contains results from a previous STEP or MAP command.
The SAVE command will save the current status of the program but destroy
the results from the previous STEP or MAP commands.
Version S mapping is selected
Organizing start points
Using ADDED start equilibria
Generating start point 1
Generating start point 2
Phase region boundary 1 at: 1.372E-01 7.942E-01
LIQUID
** DIAMOND_A4
Calculated 30 equilibria
Phase region boundary 2 at: 1.372E-01 7.942E-01
LIQUID
** DIAMOND_A4
Calculated 22 equilibria
*** BUFFER SAVED ON FILE: C:\Users\azureuser\AppData\Local\Temp\MONOVAR_002.POLY3
CPU time for mapping 1 seconds
T = 1373.15 K
This file contains results from a previous STEP or MAP command.
The SAVE command will save the current status of the program but destroy
the results from the previous STEP or MAP commands.
Version S mapping is selected
Organizing start points
Using ADDED start equilibria
Generating start point 1
Generating start point 2
Phase region boundary 1 at: 1.926E-01 7.111E-01
LIQUID
** DIAMOND_A4
Calculated 28 equilibria
Phase region boundary 2 at: 1.926E-01 7.111E-01
LIQUID
** DIAMOND_A4
Calculated 32 equilibria
*** BUFFER SAVED ON FILE: C:\Users\azureuser\AppData\Local\Temp\MONOVAR_002.POLY3
 CPU time for mapping 1 seconds
T = 1273.15 K
This file contains results from a previous STEP or MAP command.
The SAVE command will save the current status of the program but destroy
the results from the previous STEP or MAP commands.
Version S mapping is selected
Organizing start points
Using ADDED start equilibria
Generating start point 1
Generating start point 2
Phase region boundary 1 at: 6.652E-01 9.329E-03
LIQUID
** BCC_B2
Calculated. 2 equilibria
Phase region boundary 2 at: 6.645E-01 6.795E-03
LIQUID
** BCC_B2
** GAMMA_H
Phase region boundary 3 at: 6.653E-01 4.077E-03
LIQUID
** GAMMA_H
Calculated 12 equilibria
Phase region boundary 4 at: 6.645E-01 6.795E-03
LIQUID
** BCC_B2
Calculated. 29 equilibria
Phase region boundary 5 at: 8.419E-01 6.666E-02
LIQUID
** BCC_B2
** FCC_A1
Phase region boundary 6 at: 8.633E-01 4.917E-02
LIQUID
** FCC_A1
Calculated 25 equilibria
Phase region boundary 7 at: 6.652E-01 9.329E-03
LIQUID
** BCC_B2
Calculated. 30 equilibria
Terminating at known equilibrium
*** BUFFER SAVED ON FILE: C:\Users\azureuser\AppData\Local\Temp\MONOVAR_002.POLY3
CPU time for mapping 1 seconds
This file contains results from a previous STEP or MAP command.
The SAVE command will save the current status of the program but destroy
the results from the previous STEP or MAP commands.
Version S mapping is selected
Organizing start points
Using ADDED start equilibria
Generating start point 1
Generating start point 2
Phase region boundary 1 at: 2.311E-01 6.535E-01
LIQUID
** DIAMOND_A4
Calculated 34 equilibria
Phase region boundary 2 at: 2.311E-01 6.535E-01
LIQUID
** DIAMOND_A4
Calculated 40 equilibria
*** BUFFER SAVED ON FILE: C:\Users\azureuser\AppData\Local\Temp\MONOVAR_002.POLY3
CPU time for mapping 1 seconds
T = 1173.15 K
This file contains results from a previous STEP or MAP command.
The SAVE command will save the current status of the program but destroy
the results from the previous STEP or MAP commands.
Version S mapping is selected
Organizing start points
Using ADDED start equilibria
Generating start point 1
Generating start point 2
Phase region boundary 1 at: 5.840E-01 7.591E-03
LIQUID
** BCC_B2
Calculated 9 equilibria
Phase region boundary 2 at: 5.840E-01 7.591E-03
LIQUID
** BCC_B2
Calculated. 39 equilibria
Phase region boundary 3 at: 8.543E-01 1.296E-01
LIQUID
** BCC_B2
** FCC_A1
Phase region boundary 4 at: 8.749E-01 1.099E-01
LIQUID
** FCC_A1
Calculated 24 equilibria
Phase region boundary 5 at: 8.543E-01 1.296E-01
LIQUID
** BCC_B2
 Calculated 54 equilibria
*** BUFFER SAVED ON FILE: C:\Users\azureuser\AppData\Local\Temp\MONOVAR_002.POLY3
CPU time for mapping 2 seconds
This file contains results from a previous STEP or MAP command.
The SAVE command will save the current status of the program but destroy
the results from the previous STEP or MAP commands.
Version S mapping is selected
Organizing start points
Using ADDED start equilibria
Generating start point 1
Generating start point 2
Phase region boundary 1 at: 2.562E-01 6.158E-01
LIQUID
** DIAMOND_A4
Calculated 39 equilibria
Phase region boundary 2 at: 2.562E-01 6.158E-01
LIQUID
** DIAMOND_A4
Calculated 37 equilibria
*** BUFFER SAVED ON FILE: C:\Users\azureuser\AppData\Local\Temp\MONOVAR_002.POLY3
CPU time for mapping 2 seconds
T = 1073.15 K
This file contains results from a previous STEP or MAP command.
The SAVE command will save the current status of the program but destroy
the results from the previous STEP or MAP commands.
Version S mapping is selected
Organizing start points
Using ADDED start equilibria
Generating start point 1
Generating start point 2
Phase region boundary 1 at: 5.198E-01 5.412E-03
LIQUID
** ALCU_EPSILON
Calculated 11 equilibria
Phase region boundary 2 at: 5.198E-01 5.412E-03
LIQUID
** ALCU_EPSILON
Calculated. 5 equilibria
Phase region boundary 3 at: 5.361E-01 2.533E-02
LIQUID
** ALCU_EPSILON
** BCC_B2
Phase region boundary 4 at: 5.383E-01 3.569E-02
LIQUID
** BCC_B2
Calculated. 12 equilibria
Phase region boundary 5 at: 5.962E-01 1.431E-01
LIQUID
** BCC_B2
** DIAMOND_A4
Phase region boundary 6 at: 2.789E-01 5.911E-01
LIQUID
** DIAMOND_A4
Calculated 41 equilibria
Phase region boundary 7 at: 5.361E-01 2.533E-02
LIQUID
** ALCU_EPSILON
Calculated 16 equilibria
*** BUFFER SAVED ON FILE: C:\Users\azureuser\AppData\Local\Temp\MONOVAR_002.POLY3
CPU time for mapping 1 seconds
This file contains results from a previous STEP or MAP command.
The SAVE command will save the current status of the program but destroy
the results from the previous STEP or MAP commands.
Version S mapping is selected
Organizing start points
Using ADDED start equilibria
Generating start point 1
Generating start point 2
Phase region boundary 1 at: 7.337E-01 2.597E-01
LIQUID
** CU19SI6_ETA
Calculated. 4 equilibria
Phase region boundary 2 at: 7.478E-01 2.387E-01
LIQUID
** BCC_B2
** CU19SI6_ETA
Phase region boundary 3 at: 7.525E-01 2.105E-01
LIQUID
** BCC_B2
Calculated. 8 equilibria
Phase region boundary 4 at: 6.917E-01 2.112E-01
LIQUID
** BCC_B2
** DIAMOND_A4
Phase region boundary 5 at: 3.329E-01 6.250E-01
LIQUID
** DIAMOND_A4
 Calculated. 14 equilibria
Phase region boundary 6 at: 3.469E-01 6.529E-01
LIQUID
** CU19SI6_ETA
** DIAMOND_A4
Phase region boundary 7 at: 7.269E-01 2.729E-01
LIQUID
** CU19SI6_ETA
Calculated. 6 equilibria
Terminating at known equilibrium
Phase region boundary 8 at: 7.337E-01 2.597E-01
LIQUID
** CU19SI6_ETA
Calculated. 3 equilibria
Terminating at known equilibrium
*** BUFFER SAVED ON FILE: C:\Users\azureuser\AppData\Local\Temp\MONOVAR_002.POLY3
CPU time for mapping 1 seconds
T = 973.15 K
This file contains results from a previous STEP or MAP command.
The SAVE command will save the current status of the program but destroy
the results from the previous STEP or MAP commands.
Version S mapping is selected
Organizing start points
Using ADDED start equilibria
Generating start point 1
Generating start point 2
Phase region boundary 1 at: 4.736E-01 5.113E-03
LIQUID
** ALCU_EPSILON
Calculated 12 equilibria
Phase region boundary 2 at: 4.736E-01 5.113E-03
LIQUID
** ALCU_EPSILON
Calculated. 12 equilibria
Phase region boundary 3 at: 5.106E-01 6.209E-02
LIQUID
** ALCU_EPSILON
** DIAMOND_A4
Phase region boundary 4 at: 2.273E-01 5.621E-01
LIQUID
** DIAMOND_A4
Calculated 36 equilibria
Phase region boundary 5 at: 5.106E-01 6.209E-02
LIQUID
** ALCU_EPSILON
Calculated 24 equilibria
*** BUFFER SAVED ON FILE: C:\Users\azureuser\AppData\Local\Temp\MONOVAR_002.POLY3
CPU time for mapping 1 seconds
T = 873.15 K
This file contains results from a previous STEP or MAP command.
The SAVE command will save the current status of the program but destroy
the results from the previous STEP or MAP commands.
Version S mapping is selected
Organizing start points
Using ADDED start equilibria
Generating start point 1
Generating start point 2
Phase region boundary 1 at: 3.646E-02 1.803E-02
LIQUID
** FCC_A1
Calculated 15 equilibria
Phase region boundary 2 at: 3.646E-02 1.803E-02
LIQUID
** FCC_A1
Calculated 33 equilibria
*** BUFFER SAVED ON FILE: C:\Users\azureuser\AppData\Local\Temp\MONOVAR_002.POLY3
CPU time for mapping 0 seconds
This file contains results from a previous STEP or MAP command.
The SAVE command will save the current status of the program but destroy
the results from the previous STEP or MAP commands.
Version S mapping is selected
Organizing start points
Using ADDED start equilibria
Generating start point 1
Generating start point 2
Phase region boundary 1 at: 4.151E-01 5.493E-03
LIQUID
** ALCU_ETA
Calculated 8 equilibria
Phase region boundary 2 at: 4.151E-01 5.493E-03
LIQUID
** ALCU_ETA
Calculated. 6 equilibria
Phase region boundary 3 at: 4.241E-01 3.756E-02
LIQUID
** ALCU_EPSILON
** ALCU_ETA
 Phase region boundary 4 at: 4.398E-01 3.756E-02
LIQUID
** ALCU_EPSILON
Calculated. 2 equilibria
Phase region boundary 5 at: 4.420E-01 4.464E-02
LIQUID
** ALCU_EPSILON
** DIAMOND_A4
Phase region boundary 6 at: 1.706E-01 5.446E-01
LIQUID
** DIAMOND_A4
Calculated 27 equilibria
Phase region boundary 7 at: 4.241E-01 3.756E-02
LIQUID
** ALCU_ETA
Calculated 17 equilibria
*** BUFFER SAVED ON FILE: C:\Users\azureuser\AppData\Local\Temp\MONOVAR_002.POLY3
CPU time for mapping 1 seconds
T = 773.15 K
This file contains results from a previous STEP or MAP command.
The SAVE command will save the current status of the program but destroy
the results from the previous STEP or MAP commands.
T = 1773.15 K
Version R mapping is selected
Organizing start points
Using ADDED start equilibria
Generating start point 1
Generating start point 2
Phase region boundary 1 at: 3.379E-01 7.512E-02 8.731E+02
LIQUID
** ALCU_EPSILON
** ALCU_ETA
CALCULATED 4 EQUILIBRIA
Phase region boundary 2 at: 3.369E-01 8.764E-02 8.678E+02
LIQUID
** ALCU_EPSILON
** ALCU_ETA
DIAMOND_A4
SKIPPING LINE WITHOUT LIQUID#1
Phase region boundary 2 at: 3.369E-01 8.764E-02 8.678E+02
LIQUID
** ALCU_EPSILON
** DIAMOND_A4
CALCULATED 25 EQUILIBRIA
Phase region boundary 2 at: 4.686E-01 1.269E-01 9.785E+02
LIQUID
** ALCU_EPSILON
BCC_B2
** DIAMOND_A4
SKIPPING LINE WITHOUT LIQUID#1
Phase region boundary 2 at: 4.686E-01 1.269E-01 9.785E+02
LIQUID
** ALCU_EPSILON
** BCC_B2
Terminating at diagram limit
CALCULATED 34 EQUILIBRIA
Phase region boundary 2 at: 4.686E-01 1.269E-01 9.785E+02
LIQUID
** BCC_B2
** DIAMOND_A4
CALCULATED 43 EQUILIBRIA
Phase region boundary 2 at: 7.026E-01 2.616E-01 1.025E+03
LIQUID
** BCC_B2
CU19SI6_ETA
** DIAMOND_A4
SKIPPING LINE WITHOUT LIQUID#1
Phase region boundary 2 at: 7.026E-01 2.616E-01 1.025E+03
LIQUID
** BCC_B2
** CU19SI6_ETA
Terminating at known equilibrium
CALCULATED 37 EQUILIBRIA
Phase region boundary 2 at: 7.026E-01 2.616E-01 1.025E+03
LIQUID
** CU19SI6_ETA
** DIAMOND_A4
*** SORRY CANNOT CONTINUE *** 4
CALCULATED 16 EQUILIBRIA
Phase region boundary 2 at: 3.369E-01 8.764E-02 8.678E+02
LIQUID
** ALCU_ETA
** DIAMOND_A4
CALCULATED 9 EQUILIBRIA
Phase region boundary 2 at: 2.933E-01 7.685E-02 8.291E+02
LIQUID
** ALCU_ETA
ALCU_THETA
** DIAMOND_A4
SKIPPING LINE WITHOUT LIQUID#1
Phase region boundary 2 at: 2.933E-01 7.685E-02 8.291E+02
LIQUID
** ALCU_ETA
** ALCU_THETA
Terminating at diagram limit
 CALCULATED 14 EQUILIBRIA
Phase region boundary 2 at: 2.933E-01 7.685E-02 8.291E+02
LIQUID
** ALCU_THETA
** DIAMOND_A4
CALCULATED 17 EQUILIBRIA
Phase region boundary 2 at: 1.498E-01 7.282E-02 7.852E+02
LIQUID
** ALCU_THETA
** DIAMOND_A4
FCC_A1
SKIPPING LINE WITHOUT LIQUID#1
Phase region boundary 2 at: 1.498E-01 7.282E-02 7.852E+02
LIQUID
** ALCU_THETA
** FCC_A1
Terminating at diagram limit
CALCULATED 12 EQUILIBRIA
Phase region boundary 2 at: 1.498E-01 7.282E-02 7.852E+02
LIQUID
** DIAMOND_A4
** FCC_A1
Terminating at diagram limit
CALCULATED 21 EQUILIBRIA
Phase region boundary 2 at: 3.379E-01 7.512E-02 8.731E+02
LIQUID
** ALCU_EPSILON
** ALCU_ETA
Terminating at diagram limit
CALCULATED 12 EQUILIBRIA
*** LAST BUFFER SAVED ON FILE: C:\Users\azureuser\AppData\Local\Temp\LIQUIDUS_002.POLY3
CPU time for mapping 1 seconds
This file contains results from a previous STEP or MAP command.
The SAVE command will save the current status of the program but destroy
the results from the previous STEP or MAP commands.
Version R mapping is selected
Organizing start points
Using ADDED start equilibria
Generating start point 1
Generating start point 2
Phase region boundary 1 at: 8.482E-01 6.736E-02 1.273E+03
LIQUID
** BCC_B2
** FCC_A1
*** SORRY CANNOT CONTINUE *** 9
CALCULATED 46 EQUILIBRIA
Phase region boundary 2 at: 8.482E-01 6.736E-02 1.273E+03
LIQUID
** BCC_B2
** FCC_A1
Terminating at diagram limit
CALCULATED 13 EQUILIBRIA
*** LAST BUFFER SAVED ON FILE: C:\Users\azureuser\AppData\Local\Temp\LIQUIDUS_002.POLY3
CPU time for mapping 1 seconds
This file contains results from a previous STEP or MAP command.
The SAVE command will save the current status of the program but destroy
the results from the previous STEP or MAP commands.
Version R mapping is selected
Organizing start points
Using ADDED start equilibria
Generating start point 1
Generating start point 2
Phase region boundary 1 at: 6.503E-01 8.154E-03 1.273E+03
LIQUID
** BCC_B2
** GAMMA_H
Terminating at diagram limit
CALCULATED 13 EQUILIBRIA
Phase region boundary 2 at: 6.503E-01 8.154E-03 1.273E+03
LIQUID
** BCC_B2
** GAMMA_H
Terminating at diagram limit
CALCULATED 9 EQUILIBRIA
*** LAST BUFFER SAVED ON FILE: C:\Users\azureuser\AppData\Local\Temp\LIQUIDUS_002.POLY3
CPU time for mapping 0 seconds
Forcing automatic start values
Automatic start values will be set
Forcing automatic start values
Automatic start values will be set
Forcing automatic start values
Automatic start values will be set
Forcing automatic start values
Automatic start values will be set
Forcing automatic start values
Automatic start values will be set
Forcing automatic start values
Automatic start values will be set
Forcing automatic start values
Automatic start values will be set
Forcing automatic start values
Automatic start values will be set
Forcing automatic start values
Automatic start values will be set
Forcing automatic start values
Automatic start values will be set
 Forcing automatic start values
Automatic start values will be set
Forcing automatic start values
Automatic start values will be set
Forcing automatic start values
Automatic start values will be set
This file contains results from a previous STEP or MAP command.
The SAVE command will save the current status of the program but destroy
the results from the previous STEP or MAP commands.
Version R mapping is selected
Organizing start points
Using ADDED start equilibria
Generating start point 1
Generating start point 2
Generating start point 3
Generating start point 4
Generating start point 5
Generating start point 6
Phase region boundary 1 at: 3.379E-01 7.512E-02 8.731E+02
LIQUID
** ALCU_EPSILON
** ALCU_ETA
CALCULATED 4 EQUILIBRIA
Phase region boundary 2 at: 3.369E-01 8.764E-02 8.678E+02
LIQUID
** ALCU_EPSILON
** ALCU_ETA
DIAMOND_A4
SKIPPING LINE WITHOUT LIQUID#1
Phase region boundary 2 at: 3.369E-01 8.764E-02 8.678E+02
LIQUID
** ALCU_EPSILON
** DIAMOND_A4
CALCULATED 25 EQUILIBRIA
Phase region boundary 2 at: 4.686E-01 1.269E-01 9.785E+02
LIQUID
** ALCU_EPSILON
BCC_B2
** DIAMOND_A4
SKIPPING LINE WITHOUT LIQUID#1
Phase region boundary 2 at: 4.686E-01 1.269E-01 9.785E+02
LIQUID
** ALCU_EPSILON
** BCC_B2
Terminating at diagram limit
CALCULATED 34 EQUILIBRIA
Phase region boundary 2 at: 4.686E-01 1.269E-01 9.785E+02
LIQUID
** BCC_B2
** DIAMOND_A4
CALCULATED 43 EQUILIBRIA
Phase region boundary 2 at: 7.026E-01 2.616E-01 1.025E+03
LIQUID
** BCC_B2
CU19SI6_ETA
** DIAMOND_A4
SKIPPING LINE WITHOUT LIQUID#1
Phase region boundary 2 at: 7.026E-01 2.616E-01 1.025E+03
LIQUID
** BCC_B2
** CU19SI6_ETA
Terminating at known equilibrium
CALCULATED 37 EQUILIBRIA
Phase region boundary 2 at: 7.026E-01 2.616E-01 1.025E+03
LIQUID
** CU19SI6_ETA
** DIAMOND_A4
*** SORRY CANNOT CONTINUE *** 4
CALCULATED 16 EQUILIBRIA
Phase region boundary 2 at: 3.369E-01 8.764E-02 8.678E+02
LIQUID
** ALCU_ETA
** DIAMOND_A4
CALCULATED 9 EQUILIBRIA
Phase region boundary 2 at: 2.933E-01 7.685E-02 8.291E+02
LIQUID
** ALCU_ETA
ALCU_THETA
** DIAMOND_A4
SKIPPING LINE WITHOUT LIQUID#1
Phase region boundary 2 at: 2.933E-01 7.685E-02 8.291E+02
LIQUID
** ALCU_ETA
** ALCU_THETA
Terminating at diagram limit
CALCULATED 14 EQUILIBRIA
Phase region boundary 2 at: 2.933E-01 7.685E-02 8.291E+02
LIQUID
** ALCU_THETA
** DIAMOND_A4
CALCULATED 17 EQUILIBRIA
Phase region boundary 2 at: 1.498E-01 7.282E-02 7.852E+02
LIQUID
** ALCU_THETA
** DIAMOND_A4
FCC_A1
 SKIPPING LINE WITHOUT LIQUID#1
Phase region boundary 2 at: 1.498E-01 7.282E-02 7.852E+02
LIQUID
** ALCU_THETA
** FCC_A1
Terminating at diagram limit
CALCULATED 12 EQUILIBRIA
Phase region boundary 2 at: 1.498E-01 7.282E-02 7.852E+02
LIQUID
** DIAMOND_A4
** FCC_A1
Terminating at diagram limit
CALCULATED 21 EQUILIBRIA
Phase region boundary 2 at: 3.379E-01 7.512E-02 8.731E+02
LIQUID
** ALCU_EPSILON
** ALCU_ETA
Terminating at diagram limit
CALCULATED 12 EQUILIBRIA
Phase region boundary 2 at: 8.482E-01 6.736E-02 1.273E+03
LIQUID
** BCC_B2
** FCC_A1
*** SORRY CANNOT CONTINUE *** 9
CALCULATED 46 EQUILIBRIA
Phase region boundary 2 at: 8.482E-01 6.736E-02 1.273E+03
LIQUID
** BCC_B2
** FCC_A1
Terminating at diagram limit
CALCULATED 13 EQUILIBRIA
Phase region boundary 2 at: 6.503E-01 8.154E-03 1.273E+03
LIQUID
** BCC_B2
** GAMMA_H
Terminating at diagram limit
CALCULATED 13 EQUILIBRIA
Phase region boundary 2 at: 6.503E-01 8.154E-03 1.273E+03
LIQUID
** BCC_B2
** GAMMA_H
Terminating at diagram limit
CALCULATED 9 EQUILIBRIA
*** LAST BUFFER SAVED ON FILE: C:\Users\azureuser\AppData\Local\Temp\MONOVAR_002.POLY3
CPU time for mapping 2 seconds
Forcing automatic start values
Automatic start values will be set
Forcing automatic start values
Automatic start values will be set
Forcing automatic start values
Automatic start values will be set
Forcing automatic start values
Automatic start values will be set
Forcing automatic start values
Automatic start values will be set
Forcing automatic start values
Automatic start values will be set
Forcing automatic start values
Automatic start values will be set
Forcing automatic start values
Automatic start values will be set
Forcing automatic start values
Automatic start values will be set
Forcing automatic start values
Automatic start values will be set
Forcing automatic start values
Automatic start values will be set
Forcing automatic start values
Automatic start values will be set
Forcing automatic start values
Automatic start values will be set
Version S mapping is selected
Organizing start points
Using ADDED start equilibria
Generating start point 1
Generating start point 2
Generating start point 3
Generating start point 4
Generating start point 5
Generating start point 6
Generating start point 7
Generating start point 8
Generating start point 9
Generating start point 10
Working hard
Generating start point 11
Generating start point 12
Generating start point 13
Generating start point 14
Generating start point 15
Generating start point 16
Generating start point 17
Generating start point 18
Generating start point 19
Generating start point 20
Working hard
Generating start point 21
Generating start point 22
Generating start point 23
Generating start point 24
Generating start point 25
Generating start point 26
Generating start point 27
Generating start point 28
Generating start point 29
Generating start point 30
Generating start point 31
Generating start point 32
Generating start point 33
Generating start point 34
Generating start point 35
Working hard
Phase region boundary 1 at: 4.398E-01 3.756E-02
LIQUID
** ALCU_EPSILON
Calculated. 2 equilibria
Phase region boundary 2 at: 4.420E-01 4.464E-02
LIQUID
** ALCU_EPSILON
** DIAMOND_A4
Phase region boundary 3 at: 1.706E-01 5.446E-01
LIQUID
** DIAMOND_A4
Calculated 30 equilibria
Phase region boundary 4 at: 4.420E-01 4.464E-02
LIQUID
** ALCU_EPSILON
Calculated. 2 equilibria
Phase region boundary 5 at: 4.398E-01 3.756E-02
LIQUID
** ALCU_EPSILON
** ALCU_ETA
Phase region boundary 6 at: 4.241E-01 3.756E-02
LIQUID
** ALCU_ETA
Calculated 19 equilibria
Phase region boundary 7 at: 4.241E-01 3.756E-02
LIQUID
** ALCU_ETA
Calculated 19 equilibria
Phase region boundary 8 at: 8.419E-01 6.666E-02
LIQUID
** BCC_B2
Calculated. 1 equilibria
Phase region boundary 9 at: 8.419E-01 6.666E-02
LIQUID
** BCC_B2
** FCC_A1
Phase region boundary 10 at: 8.633E-01 4.917E-02
LIQUID
** FCC_A1
Calculated 25 equilibria
Phase region boundary 11 at: 8.419E-01 6.666E-02
LIQUID
** BCC_B2
Calculated. 28 equilibria
Phase region boundary 12 at: 6.645E-01 6.795E-03
LIQUID
** BCC_B2
** GAMMA_H
Phase region boundary 13 at: 6.653E-01 4.077E-03
LIQUID
** GAMMA_H
Calculated 12 equilibria
Phase region boundary 14 at: 8.633E-01 4.917E-02
LIQUID
** FCC_A1
Calculated 25 equilibria
Phase region boundary 15 at: 6.645E-01 6.795E-03
LIQUID
** BCC_B2
Calculated. 26 equilibria
Terminating at known equilibrium
Phase region boundary 16 at: 6.653E-01 4.077E-03
LIQUID
** GAMMA_H
Calculated 12 equilibria
Phase region boundary 17 at: 7.327E-03 9.853E-01
LIQUID
** DIAMOND_A4
Calculated 15 equilibria
Phase region boundary 18 at: 7.327E-03 9.853E-01
LIQUID
** DIAMOND_A4
Calculated 15 equilibria
Phase region boundary 19 at: 7.453E-02 8.883E-01
LIQUID
** DIAMOND_A4
Calculated 23 equilibria
Phase region boundary 20 at: 7.453E-02 8.883E-01
LIQUID
** DIAMOND_A4
Calculated 25 equilibria
Phase region boundary 21 at: 1.372E-01 7.942E-01
LIQUID
** DIAMOND_A4
Calculated 30 equilibria
Phase region boundary 22 at: 1.372E-01 7.942E-01
LIQUID
 ** DIAMOND_A4
Calculated 22 equilibria
Phase region boundary 23 at: 1.926E-01 7.111E-01
LIQUID
** DIAMOND_A4
Calculated 28 equilibria
Phase region boundary 24 at: 1.926E-01 7.111E-01
LIQUID
** DIAMOND_A4
Calculated 32 equilibria
Phase region boundary 25 at: 6.652E-01 9.329E-03
LIQUID
** BCC_B2
Calculated. 2 equilibria
Terminating at known equilibrium
Phase region boundary 26 at: 6.652E-01 9.329E-03
LIQUID
** BCC_B2
Calculated. 30 equilibria
Terminating at known equilibrium
Phase region boundary 27 at: 2.311E-01 6.535E-01
LIQUID
** DIAMOND_A4
Calculated 34 equilibria
Phase region boundary 28 at: 2.311E-01 6.535E-01
LIQUID
** DIAMOND_A4
Calculated 40 equilibria
Phase region boundary 29 at: 5.840E-01 7.591E-03
LIQUID
** BCC_B2
Calculated 9 equilibria
Phase region boundary 30 at: 5.840E-01 7.591E-03
LIQUID
** BCC_B2
Calculated. 39 equilibria
Phase region boundary 31 at: 8.543E-01 1.296E-01
LIQUID
** BCC_B2
** FCC_A1
Phase region boundary 32 at: 8.749E-01 1.099E-01
LIQUID
** FCC_A1
Calculated 24 equilibria
Phase region boundary 33 at: 8.543E-01 1.296E-01
LIQUID
** BCC_B2
Calculated 55 equilibria
Phase region boundary 34 at: 2.562E-01 6.158E-01
LIQUID
** DIAMOND_A4
Calculated 39 equilibria
Phase region boundary 35 at: 2.562E-01 6.158E-01
LIQUID
** DIAMOND_A4
Calculated 37 equilibria
Phase region boundary 36 at: 5.198E-01 5.412E-03
LIQUID
** ALCU_EPSILON
Calculated 11 equilibria
Phase region boundary 37 at: 5.198E-01 5.412E-03
LIQUID
** ALCU_EPSILON
Calculated. 5 equilibria
Phase region boundary 38 at: 5.361E-01 2.533E-02
LIQUID
** ALCU_EPSILON
** BCC_B2
Phase region boundary 39 at: 5.383E-01 3.569E-02
LIQUID
** BCC_B2
Calculated. 12 equilibria
Phase region boundary 40 at: 5.962E-01 1.431E-01
LIQUID
** BCC_B2
** DIAMOND_A4
Phase region boundary 41 at: 2.789E-01 5.911E-01
LIQUID
** DIAMOND_A4
Calculated 41 equilibria
Phase region boundary 42 at: 5.361E-01 2.533E-02
LIQUID
** ALCU_EPSILON
Calculated 16 equilibria
Phase region boundary 43 at: 7.337E-01 2.597E-01
LIQUID
** CU19SI6_ETA
Calculated. 4 equilibria
Phase region boundary 44 at: 7.478E-01 2.387E-01
LIQUID
** BCC_B2
** CU19SI6_ETA
Phase region boundary 45 at: 7.525E-01 2.105E-01
 LIQUID
** BCC_B2
Calculated. 8 equilibria
Phase region boundary 46 at: 6.917E-01 2.112E-01
LIQUID
** BCC_B2
** DIAMOND_A4
Phase region boundary 47 at: 3.329E-01 6.250E-01
LIQUID
** DIAMOND_A4
Calculated. 14 equilibria
Phase region boundary 48 at: 3.469E-01 6.529E-01
LIQUID
** CU19SI6_ETA
** DIAMOND_A4
Phase region boundary 49 at: 7.269E-01 2.729E-01
LIQUID
** CU19SI6_ETA
Calculated. 6 equilibria
Terminating at known equilibrium
Phase region boundary 50 at: 7.337E-01 2.597E-01
LIQUID
** CU19SI6_ETA
Calculated. 3 equilibria
Terminating at known equilibrium
Phase region boundary 51 at: 4.736E-01 5.113E-03
LIQUID
** ALCU_EPSILON
Calculated 12 equilibria
Phase region boundary 52 at: 4.736E-01 5.113E-03
LIQUID
** ALCU_EPSILON
Calculated. 11 equilibria
Phase region boundary 53 at: 5.106E-01 6.209E-02
LIQUID
** ALCU_EPSILON
** DIAMOND_A4
Phase region boundary 54 at: 2.273E-01 5.621E-01
LIQUID
** DIAMOND_A4
Calculated 36 equilibria
Phase region boundary 55 at: 5.106E-01 6.209E-02
LIQUID
** ALCU_EPSILON
Calculated 24 equilibria
Phase region boundary 56 at: 3.646E-02 1.803E-02
LIQUID
** FCC_A1
Calculated 15 equilibria
Phase region boundary 57 at: 3.646E-02 1.803E-02
LIQUID
** FCC_A1
Calculated 33 equilibria
Phase region boundary 58 at: 4.151E-01 5.493E-03
LIQUID
** ALCU_ETA
Calculated 8 equilibria
Phase region boundary 59 at: 4.151E-01 5.493E-03
LIQUID
** ALCU_ETA
Calculated. 6 equilibria
Terminating at known equilibrium
*** BUFFER SAVED ON FILE: C:\Users\azureuser\AppData\Local\Temp\MONOVAR_002.POLY3
CPU time for mapping 10 seconds
POSTPROCESSOR VERSION 3.2
Setting automatic diagram axes
POSTPROCESSOR VERSION 3.2
Setting automatic diagram axes

INVARIANT REACTIONS:
E 1: 751.65 C: LIQUID -> BCC_B2 + CU19SI6 + DIAMOND
U 1: 705.34 C: LIQUID + BCC_B2 -> ALCU_EPS + DIAMOND
U 2: 594.68 C: LIQUID + ALCU_EPS -> ALCU_ETA + DIAMOND
U 3: 555.98 C: LIQUID + ALCU_ETA -> ALCU_THE + DIAMOND
E 2: 512.07 C: LIQUID -> ALCU_THE + DIAMOND + FCC_A1
POST: s-d-a x x(liquid,al)
... the command in full is SET_DIAGRAM_AXIS
POST: set-title example 19B
POST:
POST: SET_EXP_FILE_FORMAT 5
POST: MAKE c:\jenkins\workspace\dev_pipeline\generate_console_examples/unite/distribution\macroResult.exp Y
... the command in full is MAKE_EXPERIMENTAL_DATAFI
POST: SET_EXP_FILE_FORMAT 10
POST:
POST: plot
... the command in full is PLOT_DIAGRAM

POST:
POST: set-inter
... the command in full is SET_INTERACTIVE_MODE
POST:
tcex20

SYS:About

Thermo-Calc / DICTRA is software package for calculation of phase diagrams,

simulation of phase transformation kinetics and much more.

Copyright Foundation for Computational Thermodynamics,

Stockholm, Sweden

Software running on Windows 64-bit wordlength

Compiler: unknown compiler
License library version: 9.7.0.0036
Linked: Tue Oct 15 12:24:46 2024

SYS:SYS:MACRO
SYS: set-echo
SYS:
SYS: @@ Adiabatic decompression in a geological system
SYS:
SYS: @@ This example calculates the adiabatic decompression
SYS: @@ in a geological system using the geochemical
SYS: @@ database (PGEO.TDB
SYS:
SYS: set-log ex20,,
SYS: go da
... the command in full is GOTO_MODULE
15:01:34,794 [Thread-0] INFO LicenseManager: Initializing user: [email protected]
15:01:34,808 [Thread-0] INFO LicenseController: Running License Spring in DEV environment.
15:01:35,921 [Thread-0] INFO LicenseManager: There is an activated standalone license for [email protected] for TC-
Application
THERMODYNAMIC DATABASE module
Database folder:
C:\jenkins\workspace\dev_pipeline\generate_console_examples\databases\data
Current database: Steels/Fe-Alloys v11.0

VA /- DEFINED
DICTRA_FCC_A1 REJECTED
TDB_TCFE11: sw user PGEO.TDB
... the command in full is SWITCH_DATABASE
Current database: User defined Database
O VA DEFINED
STEAM OXYGEN HYDROGEN
REJECTED
CARBON_MONOXIDE CARBON_DIOXIDE METHANE
REJECTED
15:01:36,676 [Thread-0] INFO TDBFileParser: USER_2008403235_19, number of lines read: 3095
15:01:38,107 [Thread-0] INFO DatabaseUtils: Parsing of USER_2008403235_19 completed in 1519 ms
TDB_USER: d-sys mg si
... the command in full is DEFINE_SYSTEM
MG SI DEFINED
TDB_USER: l-sys
... the command in full is LIST_SYSTEM
ELEMENTS, SPECIES, PHASES OR CONSTITUENTS: /CONSTITUENT/:
GAS:G :O2:
> Gaseous Mixture with C-H-O species, using ideal gas model
A_QUARTZ :SI1O2:
B_QUARTZ :SI1O2:
CRISTOBALITE :SI1O2:
TRIDYMITE :SI1O2:
COESITE :SI1O2:
STISHOVITE :SI1O2:
PERICLASE :MG1O1:
FORSTERITE :SI1MG2O4:
BETA_FORSTERITE :SI1MG2O4:
GAMMA_FORSTERITE :SI1MG2O4:
ILMENITE_MG :SI1MG1O3:
MG_PEROVSKITE :SI1MG1O3:
CLINOENSTATITE :SI1MG1O3:
ORTHOENSTATITE :SI1MG1O3:
PROTOENSTATITE :SI1MG1O3:
CLINOENSTHP :SI1MG1O3:
GARNET_MG :SI1MG1O3:
TDB_USER: rej ph gas proto
... the command in full is REJECT
GAS:G PROTOENSTATITE REJECTED
TDB_USER: get
... the command in full is GET_DATA
15:01:38,734 [Thread-0] INFO JavaWrapper: *** Invoking Gibbs Energy System v6 ***
ELEMENTS .....
SPECIES ......
PHASES .......
PARAMETERS ...
FUNCTIONS ....
-OK-
TDB_USER: go p-3
... the command in full is GOTO_MODULE
15:01:39,180 [Thread-0] INFO StandaloneLicenseController: Checking out license for: Thermo-Calc

POLY version 3.32

POLY: @@ Define more convenient components
POLY: def-com mgo o sio2
... the command in full is DEFINE_COMPONENTS
POLY: l-st
... the command in full is LIST_STATUS
Option /CPS/: CPS
*** STATUS FOR ALL COMPONENTS
COMPONENT STATUS REF. STATE T(K) P(Pa)
VA ENTERED SER
MGO ENTERED SER
O ENTERED SER
SIO2 ENTERED SER
*** STATUS FOR ALL PHASES
PHASE STATUS DRIVING FORCE MOLES
TRIDYMITE ENTERED 0.000000E+00 0.000000E+00
STISHOVITE ENTERED 0.000000E+00 0.000000E+00
PERICLASE ENTERED 0.000000E+00 0.000000E+00
ORTHOENSTATITE ENTERED 0.000000E+00 0.000000E+00
MG_PEROVSKITE ENTERED 0.000000E+00 0.000000E+00
ILMENITE_MG ENTERED 0.000000E+00 0.000000E+00
GARNET_MG ENTERED 0.000000E+00 0.000000E+00
 GAMMA_FORSTERITE ENTERED 0.000000E+00 0.000000E+00
FORSTERITE ENTERED 0.000000E+00 0.000000E+00
CRISTOBALITE ENTERED 0.000000E+00 0.000000E+00
COESITE ENTERED 0.000000E+00 0.000000E+00
CLINOENSTHP ENTERED 0.000000E+00 0.000000E+00
CLINOENSTATITE ENTERED 0.000000E+00 0.000000E+00
B_QUARTZ ENTERED 0.000000E+00 0.000000E+00
BETA_FORSTERITE ENTERED 0.000000E+00 0.000000E+00
A_QUARTZ ENTERED 0.000000E+00 0.000000E+00
*** STATUS FOR ALL SPECIES
MG ENTERED O ENTERED SI1MG1O3 ENTERED SIO2 ENTERED
MG1O1 ENTERED O2 ENTERED SI1MG2O4 ENTERED VA ENTERED
MGO ENTERED SI ENTERED SI1O2 ENTERED
POLY:Hit RETURN to continue
POLY: @@ and specify a composition assumed
POLY: @@ to be present in the Earth's mantle
POLY:
POLY: s-i-a n(mgo)=80
... the command in full is SET_INPUT_AMOUNTS
POLY: s-i-a n(si1mg1o3)=100
... the command in full is SET_INPUT_AMOUNTS
POLY: l-c
... the command in full is LIST_CONDITIONS
N(MGO)=180, N(SIO2)=100
DEGREES OF FREEDOM 3
POLY:Hit RETURN to continue
POLY: @@ There is an error if MgSiO3 is used instead of the
POLY: @@ defined Si1Mg1O3, since MgSiO3 is not defined as
POLY: @@ a species.
POLY:
POLY: s-c t=2200,p=2e10
... the command in full is SET_CONDITION
POLY: save tcex20 y
... the command in full is SAVE_WORKSPACES
POLY: @@ There is no degree of freedom with respect
POLY: @@ to oxygen so set its activity to unity (or
POLY: @@ any positive number)
POLY:
POLY: s-c ac(o)=1
... the command in full is SET_CONDITION
POLY: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Normal POLY minimization, not global
15:01:40,959 [Thread-0] INFO Database: Preparing system for use: USER_2008403235_19_MODIFIED_172900449946416
15:01:44,128 [Thread-0] INFO Phase: Preparing phase for use: A_QUARTZ
15:01:44,591 [Thread-0] INFO Phase: Preparing phase for use: BETA_FORSTERITE
15:01:44,920 [Thread-0] INFO Phase: Preparing phase for use: B_QUARTZ
15:01:45,263 [Thread-0] INFO Phase: Preparing phase for use: CLINOENSTATITE
15:01:45,580 [Thread-0] INFO Phase: Preparing phase for use: CLINOENSTHP
15:01:45,887 [Thread-0] INFO Phase: Preparing phase for use: COESITE
15:01:46,208 [Thread-0] INFO Phase: Preparing phase for use: CRISTOBALITE
15:01:46,541 [Thread-0] INFO Phase: Preparing phase for use: FORSTERITE
15:01:46,884 [Thread-0] INFO Phase: Preparing phase for use: GAMMA_FORSTERITE
15:01:47,200 [Thread-0] INFO Phase: Preparing phase for use: GARNET_MG
15:01:47,490 [Thread-0] INFO Phase: Preparing phase for use: ILMENITE_MG
15:01:47,824 [Thread-0] INFO Phase: Preparing phase for use: MG_PEROVSKITE
15:01:48,088 [Thread-0] INFO Phase: Preparing phase for use: ORTHOENSTATITE
15:01:48,390 [Thread-0] INFO Phase: Preparing phase for use: PERICLASE
15:01:48,647 [Thread-0] INFO Phase: Preparing phase for use: STISHOVITE
15:01:49,048 [Thread-0] INFO Phase: Preparing phase for use: TRIDYMITE
Testing POLY result by global minimization procedure
Calculated 16 grid points in 0 s
31 ITS, CPU TIME USED 23 SECONDS
POLY: save tcex20 y
... the command in full is SAVE_WORKSPACES
POLY: l-st p
... the command in full is LIST_STATUS
*** STATUS FOR ALL PHASES
PHASE STATUS DRIVING FORCE MOLES
GARNET_MG ENTERED 0.000000E+00 4.000000E+01
BETA_FORSTERITE ENTERED 0.000000E+00 2.400000E+02
GAMMA_FORSTERITE ENTERED -5.946730E-03 0.000000E+00
MG_PEROVSKITE ENTERED -2.558352E-02 0.000000E+00
ILMENITE_MG ENTERED -4.828445E-02 0.000000E+00
PERICLASE ENTERED -9.575143E-02 0.000000E+00
CLINOENSTHP ENTERED -1.541632E-01 0.000000E+00
ORTHOENSTATITE ENTERED -2.197450E-01 0.000000E+00
CLINOENSTATITE ENTERED -2.394369E-01 0.000000E+00
FORSTERITE ENTERED -2.417190E-01 0.000000E+00
STISHOVITE ENTERED -3.053984E-01 0.000000E+00
COESITE ENTERED -3.775316E+00 0.000000E+00
ENTERED PHASES WITH DRIVING FORCE LESS THAN -7.835592E+00
A_QUARTZ B_QUARTZ TRIDYMITE CRISTOBALITE
POLY: l-e
... the command in full is LIST_EQUILIBRIUM
OUTPUT TO SCREEN OR FILE /SCREEN/:
Options /VWCS/: X
Output from POLY-3, equilibrium = 1, label A0 , database: USER
Conditions:
N(MGO)=180, N(SIO2)=100, T=2200, P=2E10, AC(O)=1
DEGREES OF FREEDOM 0
Temperature 2200.00 K ( 1926.85 C), Pressure 2.000000E+10
Number of moles of components 2.80000E+02, Mass in grams 1.32632E+04
Total Gibbs energy -1.80863E+08, Enthalpy -9.91578E+07, Volume 3.55512E-03
Component Moles M-Fraction Activity Potential Ref.stat
MGO 1.8000E+02 6.4286E-01 7.6674E-14 -5.5240E+05 SER
O 0.0000E+00 0.0000E+00 1.0000E+00 0.0000E+00 SER
SIO2 1.0000E+02 3.5714E-01 4.6393E-20 -8.1430E+05 SER
BETA_FORSTERITE Status ENTERED Driving force 0.0000E+00
Moles 2.4000E+02, Mass 1.1255E+04, Volume fraction 8.5320E-01 Mole fractions:
MGO 6.66667E-01 SIO2 3.33333E-01 O 0.00000E+00
GARNET_MG Status ENTERED Driving force 0.0000E+00
Moles 4.0000E+01, Mass 2.0078E+03, Volume fraction 1.4680E-01 Mole fractions:
MGO 5.00000E-01 SIO2 5.00000E-01 O 0.00000E+00
POLY:Hit RETURN to continue
POLY:
POLY: ent fun dens=1e-3*bm/vm;
... the command in full is ENTER_SYMBOL
POLY: sh dens
 ... the command in full is SHOW_VALUE
DENS=3730.7358
POLY: @@ We have found the equilibrium at this pressue.
POLY: @@ Now assume this system is decompressed
POLY: @@ adiabatically. What will the new temperature become?
POLY:
POLY: s-c h
... the command in full is SET_CONDITION
Value /-99157833.21/:
POLY: s-c t
... the command in full is SET_CONDITION
Value /2200/: none
POLY: l-c
... the command in full is LIST_CONDITIONS
N(MGO)=180, N(SIO2)=100, P=2E10, AC(O)=1, H=-99157833.21
DEGREES OF FREEDOM 0
POLY:Hit RETURN to continue
POLY: @@ Now t is independent, calculate the equilibrium and get t
POLY:
POLY: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Normal POLY minimization, not global
Testing POLY result by global minimization procedure
Using already calculated grid
6 ITS, CPU TIME USED 1 SECONDS
POLY: sh t
... the command in full is SHOW_VALUE
T=2200.
POLY:Hit RETURN to continue
POLY: @@ It's the same temperature. Now change pressure
POLY:
POLY: s-c p
... the command in full is SET_CONDITION
Value /2E+10/: 150e8
POLY: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Normal POLY minimization, not global
Testing POLY result by global minimization procedure
Calculated 16 grid points in 0 s
17 ITS, CPU TIME USED 0 SECONDS
POLY: sh t
... the command in full is SHOW_VALUE
T=2977.6276
POLY:Hit RETURN to continue
POLY: @@ We will also have a new density and another set of
POLY: @@ stable phases.
POLY:
POLY: l-e
... the command in full is LIST_EQUILIBRIUM
OUTPUT TO SCREEN OR FILE /SCREEN/:
Options /VXCS/:
Output from POLY-3, equilibrium = 1, label A0 , database: USER
Conditions:
N(MGO)=180, N(SIO2)=100, P=1.5E10, AC(O)=1, H=-99157833.21
DEGREES OF FREEDOM 0
Temperature 2977.63 K ( 2704.48 C), Pressure 1.500000E+10
Number of moles of components 2.80000E+02, Mass in grams 1.32632E+04
Total Gibbs energy -2.30661E+08, Enthalpy -9.91578E+07, Volume 3.59115E-03
Component Moles M-Fraction Activity Potential Ref.stat
MGO 1.8000E+02 6.4286E-01 4.6875E-13 -7.0283E+05 SER
O 0.0000E+00 0.0000E+00 1.0000E+00 0.0000E+00 SER
SIO2 1.0000E+02 3.5714E-01 5.3688E-19 -1.0415E+06 SER
GARNET_MG Status ENTERED Driving force 0.0000E+00
Moles 2.0000E+02, Mass 1.0039E+04, Volume fraction 7.4847E-01 Mole fractions:
MGO 5.00000E-01 SIO2 5.00000E-01 O 0.00000E+00
PERICLASE Status ENTERED Driving force 0.0000E+00
Moles 8.0000E+01, Mass 3.2244E+03, Volume fraction 2.5153E-01 Mole fractions:
MGO 1.00000E+00 SIO2 0.00000E+00 O 0.00000E+00
POLY: sh dens
... the command in full is SHOW_VALUE
DENS=3693.3029
POLY: sh v
... the command in full is SHOW_VALUE
V=3.5911547E-3
POLY: sh vm
... the command in full is SHOW_VALUE
VM=1.2825553E-5
POLY:
POLY: set-inter
... the command in full is SET_INTERACTIVE
POLY:
tcex21

SYS:About

Thermo-Calc / DICTRA is software package for calculation of phase diagrams,

simulation of phase transformation kinetics and much more.

Copyright Foundation for Computational Thermodynamics,

Stockholm, Sweden

Software running on Windows 64-bit wordlength

Compiler: unknown compiler
License library version: 9.7.0.0036
Linked: Tue Oct 15 12:24:46 2024

SYS:SYS:MACRO
SYS: set-echo
SYS:
SYS: @@ Calculating a ternary isotherm in Fe-Cr-Ni
SYS:
SYS: @@ This example calculates a ternary isotherm
SYS: @@ in Fe-Cr-Ni with a user-defined database.
SYS:
SYS: set-log ex21,,,
SYS: go da
... the command in full is GOTO_MODULE
15:02:46,357 [Thread-0] INFO LicenseManager: Initializing user: [email protected]
15:02:46,369 [Thread-0] INFO LicenseController: Running License Spring in DEV environment.
15:02:48,635 [Thread-0] INFO LicenseManager: There is an activated standalone license for [email protected] for TC-
Application
THERMODYNAMIC DATABASE module
Database folder:
C:\jenkins\workspace\dev_pipeline\generate_console_examples\databases\data
Current database: Steels/Fe-Alloys v11.0

VA /- DEFINED
DICTRA_FCC_A1 REJECTED
TDB_TCFE11: sw user tcex21
... the command in full is SWITCH_DATABASE
Current database: User defined Database
This database does not support the DATABASE_INFORMATION command
VA DEFINED
15:02:49,424 [Thread-0] INFO TDBFileParser: USER_121842300_19, number of lines read: 195
15:02:49,704 [Thread-0] INFO DatabaseUtils: Parsing of USER_121842300_19 completed in 363 ms
TDB_USER: def-sys *
... the command in full is DEFINE_SYSTEM
/- VA CR
FE NI DEFINED
TDB_USER: li-sys
... the command in full is LIST_SYSTEM
ELEMENTS, SPECIES, PHASES OR CONSTITUENTS: /CONSTITUENT/:
LIQUID:L :CR FE NI:
BCC_A2 :CR FE NI:VA:
FCC_A1 :CR FE NI:VA:
HCP_A3 :CR FE NI:VA:
SIGMA :FE NI:CR:CR FE NI:
TDB_USER:Hit RETURN to continue
TDB_USER: get
... the command in full is GET_DATA
15:02:49,836 [Thread-0] INFO JavaWrapper: *** Invoking Gibbs Energy System v6 ***
ELEMENTS .....
SPECIES ......
PHASES .......
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
PARAMETERS ...
FUNCTIONS ....

Use the command LIST_REFERENCES to see the list of references for assessed data
-OK-
TDB_USER: go p-3
... the command in full is GOTO_MODULE
15:02:50,176 [Thread-0] INFO StandaloneLicenseController: Checking out license for: Thermo-Calc

POLY version 3.32

POLY: @@ With 3 components we must set 5 conditions
POLY: s-c t=1073 p=1e5 n=1 x(cr)=.2 x(ni)=.2
... the command in full is SET_CONDITION
POLY: l-c
... the command in full is LIST_CONDITIONS
T=1073, P=100000, N=1, X(CR)=0.2, X(NI)=0.2
DEGREES OF FREEDOM 0
POLY:
POLY: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Using global minimization procedure
15:02:50,618 [Thread-0] INFO Database: Preparing system for use: USER_121842300_19
15:02:51,610 [Thread-0] INFO Phase: Preparing phase for use: LIQUID
15:02:52,041 [Thread-0] INFO Phase: Preparing phase for use: BCC_A2
15:02:52,425 [Thread-0] INFO Phase: Preparing phase for use: FCC_A1
15:02:52,729 [Thread-0] INFO Phase: Preparing phase for use: HCP_A3
15:02:53,073 [Thread-0] INFO Phase: Preparing phase for use: SIGMA
Calculated 9684 grid points in 7 s
Found the set of lowest grid points in 0 s
Calculated POLY solution 0 s, total time 7 s
POLY: l-e
... the command in full is LIST_EQUILIBRIUM
OUTPUT TO SCREEN OR FILE /SCREEN/:
Options /VWCS/:
Output from POLY-3, equilibrium = 1, label A0 , database: USER

Conditions:
T=1073, P=100000, N=1, X(CR)=0.2, X(NI)=0.2
DEGREES OF FREEDOM 0

Temperature 1073.00 K ( 799.85 C), Pressure 1.000000E+05

Number of moles of components 1.00000E+00, Mass in grams 5.56454E+01
Total Gibbs energy -5.39559E+04, Enthalpy 3.01555E+04, Volume 0.00000E+00
Component Moles W-Fraction Activity Potential Ref.stat
 CR 2.0000E-01 1.8688E-01 5.8626E-03 -4.5849E+04 SER
FE 6.0000E-01 6.0217E-01 3.1002E-03 -5.1533E+04 SER
NI 2.0000E-01 2.1094E-01 4.2164E-04 -6.9332E+04 SER
FCC_A1 Status ENTERED Driving force 0.0000E+00
Moles 1.0000E+00, Mass 5.5645E+01, Volume fraction 0.0000E+00 Mass fractions:
FE 6.02174E-01 NI 2.10943E-01 CR 1.86883E-01
POLY:Hit RETURN to continue
POLY: @@ Define axis
POLY: s-a-v 1 x(cr) 0 1,,,
... the command in full is SET_AXIS_VARIABLE
POLY: s-a-v 2 x(ni) 0 1,,,
... the command in full is SET_AXIS_VARIABLE
POLY: save tcex21 y
... the command in full is SAVE_WORKSPACES
POLY: map
Version S mapping is selected
Generating start equilibrium 1
Generating start equilibrium 2
Generating start equilibrium 3
Generating start equilibrium 4
Generating start equilibrium 5
Generating start equilibrium 6
Generating start equilibrium 7
Generating start equilibrium 8
Generating start equilibrium 9
Organizing start points
Using ADDED start equilibria
Generating start point 1
Generating start point 2
Generating start point 3
Generating start point 4
Generating start point 5
Generating start point 6
ERROR 1611 when calculating equilibrium
Generating start point 7
Generating start point 8
Generating start point 9
Generating start point 10
Working hard
Generating start point 11
Generating start point 12
Generating start point 13
Generating start point 14
Generating start point 15
Generating start point 16
Generating start point 17
Generating start point 18
Phase region boundary 1 at: 3.521E-02 1.510E-02
BCC_A2
** FCC_A1
Calculated. 20 equilibria
Phase region boundary 2 at: 2.615E-01 6.190E-02
BCC_A2
** FCC_A1
** SIGMA
Phase region boundary 3 at: 3.723E-01 3.566E-02
BCC_A2
** SIGMA
Calculated 21 equilibria
Phase region boundary 4 at: 3.168E-01 6.107E-02
FCC_A1
** SIGMA
Calculated. 20 equilibria
Phase region boundary 5 at: 4.140E-01 2.295E-01
** BCC_A2
FCC_A1
** SIGMA
Phase region boundary 6 at: 5.304E-01 1.820E-01
** BCC_A2
FCC_A1
Calculated 43 equilibria
Phase region boundary 7 at: 6.616E-01 7.178E-02
** BCC_A2
SIGMA
Calculated 31 equilibria
Phase region boundary 8 at: 2.615E-01 6.190E-02
BCC_A2
** FCC_A1
Calculated 33 equilibria
Phase region boundary 9 at: 3.521E-02 1.510E-02
BCC_A2
** FCC_A1
Calculated 15 equilibria
Phase region boundary 10 at: 1.095E-02 2.044E-02
BCC_A2
** FCC_A1
Calculated 18 equilibria
Phase region boundary 11 at: 1.095E-02 2.044E-02
BCC_A2
** FCC_A1
Calculated. 22 equilibria
Terminating at known equilibrium
Phase region boundary 12 at: 3.838E-01 1.780E-02
BCC_A2
** SIGMA
Calculated. 2 equilibria
Terminating at known equilibrium
Phase region boundary 13 at: 3.838E-01 1.780E-02
BCC_A2
 ** SIGMA
Calculated 21 equilibria
Phase region boundary 14 at: 5.848E-01 2.838E-02
BCC_A2
** SIGMA
Calculated 32 equilibria
Phase region boundary 15 at: 5.848E-01 2.838E-02
BCC_A2
** SIGMA
Calculated. 8 equilibria
Terminating at known equilibrium
Phase region boundary 16 at: 5.404E-01 9.033E-03
BCC_A2
** SIGMA
Calculated 12 equilibria
Phase region boundary 17 at: 5.404E-01 9.033E-03
BCC_A2
** SIGMA
Calculated. 13 equilibria
Terminating at known equilibrium
Phase region boundary 18 at: 4.123E-01 2.273E-01
FCC_A1
** SIGMA
Calculated. 19 equilibria
Terminating at known equilibrium
Phase region boundary 19 at: 4.123E-01 2.273E-01
FCC_A1
** SIGMA
Calculated. 2 equilibria
Terminating at known equilibrium
Phase region boundary 20 at: 9.183E-03 2.090E-02
** BCC_A2
FCC_A1
Calculated 13 equilibria
Phase region boundary 21 at: 9.183E-03 2.090E-02
** BCC_A2
FCC_A1
Calculated. 22 equilibria
Terminating at known equilibrium
Phase region boundary 22 at: 6.363E-01 2.710E-01
** BCC_A2
FCC_A1
Calculated. 16 equilibria
Terminating at known equilibrium
Phase region boundary 23 at: 6.363E-01 2.710E-01
** BCC_A2
FCC_A1
Calculated 26 equilibria
Phase region boundary 24 at: 6.789E-01 3.114E-01
** BCC_A2
FCC_A1
Calculated. 22 equilibria
Terminating at known equilibrium
Phase region boundary 25 at: 6.789E-01 3.114E-01
** BCC_A2
FCC_A1
Calculated 16 equilibria
*** BUFFER SAVED ON FILE: c:\jenkins\workspace\dev_pipeline\generate_console_examples\examples\tcex21\tcex21.POLY3
CPU time for mapping 6 seconds
POLY: post
POLY-3 POSTPROCESSOR VERSION 3.2
Setting automatic diagram axes
POST:
POST: set-title example 21a
POST: se-d-ty y,,,
... the command in full is SET_DIAGRAM_TYPE
POST: s-l b
... the command in full is SET_LABEL_CURVE_OPTION
POST:
POST: SET_EXP_FILE_FORMAT 5
POST: MAKE c:\jenkins\workspace\dev_pipeline\generate_console_examples/unite/distribution\macroResult.exp Y
... the command in full is MAKE_EXPERIMENTAL_DATAFI
POST: SET_EXP_FILE_FORMAT 10
POST:
POST: plot
... the command in full is PLOT_DIAGRAM
POST:
POST:Hit RETURN to continue
POST: set-inter
... the command in full is SET_INTERACTIVE_MODE
POST:
tcex22

SYS:About

Thermo-Calc / DICTRA is software package for calculation of phase diagrams,

simulation of phase transformation kinetics and much more.

Copyright Foundation for Computational Thermodynamics,

Stockholm, Sweden

Software running on Windows 64-bit wordlength

Compiler: unknown compiler
License library version: 9.7.0.0036
Linked: Tue Oct 15 12:24:46 2024

SYS:SYS:MACRO
SYS: set-echo
SYS:
SYS: @@ Calculating an adiabatic flame temperature
SYS:
SYS: @@ This example examines a heat balance when C3H8 is burned
SYS: @@ in oxygen by calculating the adiabatic flame temperature.
SYS: @@ Note that a SSUB database license is required to run
SYS: @@ the example.
SYS:
SYS: set-log ex22,,
SYS: go da
... the command in full is GOTO_MODULE
15:03:53,117 [Thread-0] INFO LicenseManager: Initializing user: [email protected]
15:03:53,130 [Thread-0] INFO LicenseController: Running License Spring in DEV environment.
15:03:54,233 [Thread-0] INFO LicenseManager: There is an activated standalone license for [email protected] for TC-
Application
THERMODYNAMIC DATABASE module
Database folder:
C:\jenkins\workspace\dev_pipeline\generate_console_examples\databases\data
Current database: Steels/Fe-Alloys v11.0

VA /- DEFINED
DICTRA_FCC_A1 REJECTED
TDB_TCFE11: sw ssub6
... the command in full is SWITCH_DATABASE
Current database: SGTE Substances v6.0

VA DEFINED

*** WARNING: This database cannot be used with GES6, temporarily reverting to G
ES5

TDB_SSUB6: def-sys c o h
... the command in full is DEFINE_SYSTEM
C O H
DEFINED
TDB_SSUB6: get
... the command in full is GET_DATA
REINITIATING GES .....
ELEMENTS .....
SPECIES ......
PHASES .......
PARAMETERS ...
FUNCTIONS ....

Use the command LIST_REFERENCES to see the list of references for assessed data
-OK-
TDB_SSUB6: go p-3
... the command in full is GOTO_MODULE
15:03:55,131 [Thread-0] INFO StandaloneLicenseController: Checking out license for: Thermo-Calc
POLY version 3.32
POLY: l-st
... the command in full is LIST_STATUS
Option /CPS/:
*** STATUS FOR ALL COMPONENTS
COMPONENT STATUS REF. STATE T(K) P(Pa)
VA ENTERED SER
C ENTERED SER
H ENTERED SER
O ENTERED SER
*** STATUS FOR ALL PHASES
PHASE STATUS DRIVING FORCE MOLES
H2O2_L ENTERED 0.000000E+00 0.000000E+00
H2O1_L ENTERED 0.000000E+00 0.000000E+00
DIAMOND ENTERED 0.000000E+00 0.000000E+00
C_S ENTERED 0.000000E+00 0.000000E+00
C_L ENTERED 0.000000E+00 0.000000E+00
C6H6_L ENTERED 0.000000E+00 0.000000E+00
C60_S ENTERED 0.000000E+00 0.000000E+00
C4H8_L ENTERED 0.000000E+00 0.000000E+00
C3H8_L ENTERED 0.000000E+00 0.000000E+00
C3H6_L ENTERED 0.000000E+00 0.000000E+00
C2H6_L ENTERED 0.000000E+00 0.000000E+00
C2H6O2_L ENTERED 0.000000E+00 0.000000E+00
C2H6O1_L ENTERED 0.000000E+00 0.000000E+00
C2H4O2_L ENTERED 0.000000E+00 0.000000E+00
C1H4_L ENTERED 0.000000E+00 0.000000E+00
C1H4O1_L ENTERED 0.000000E+00 0.000000E+00
C1H2O2_L ENTERED 0.000000E+00 0.000000E+00
GAS ENTERED 0.000000E+00 0.000000E+00
*** STATUS FOR ALL SPECIES
C ENTERED C3H6 ENTERED
C1H1 ENTERED C3H6O1_1 ENTERED
C1H1O1 ENTERED C3H6O1_2 ENTERED
C1H1O2 ENTERED C3H6_1 ENTERED
C1H2 ENTERED C3H6_2 ENTERED
C1H2O1 ENTERED C3H8 ENTERED
C1H2O2 ENTERED C3O2 ENTERED
C1H2O2_CIS ENTERED C4 ENTERED
C1H2O2_DIOXIRANE ENTERED C4H1 ENTERED
C1H2O2_TRANS ENTERED C4H10_1 ENTERED
C1H3 ENTERED C4H10_2 ENTERED
C1H3O1_CH2OH ENTERED C4H2_1 ENTERED
C1H3O1_CH3O ENTERED C4H2_2 ENTERED
C1H4 ENTERED C4H4_1 ENTERED
 C1H4O1 ENTERED C4H4_2 ENTERED
C1O1 ENTERED C4H6_1 ENTERED
C1O2 ENTERED C4H6_2 ENTERED
C2 ENTERED C4H6_3 ENTERED
C2H1 ENTERED C4H6_4 ENTERED
C2H2 ENTERED C4H6_5 ENTERED
C2H2O1 ENTERED C4H8 ENTERED
C2H3 ENTERED C4H8_1 ENTERED
C2H4 ENTERED C4H8_2 ENTERED
C2H4O1_ACETALDEHYDE ENTERED C4H8_3 ENTERED
C2H4O1_OXIRANE ENTERED C4H8_4 ENTERED
C2H4O2 ENTERED C4H8_5 ENTERED
C2H4O2_ACETICACID ENTERED C4H8_6 ENTERED
C2H4O2_DIOXETANE ENTERED C5 ENTERED
C2H4O3_123TRIOXOLANE ENTERED C60 ENTERED
C2H4O3_124TRIOXOLANE ENTERED C6H6 ENTERED
C2H5 ENTERED C6H6O1 ENTERED
C2H6 ENTERED H ENTERED
C2H6O1 ENTERED H1O1 ENTERED
C2H6O1_1 ENTERED H1O2 ENTERED
C2H6O1_2 ENTERED H2 ENTERED
C2H6O2 ENTERED H2O1 ENTERED
C2O1 ENTERED H2O2 ENTERED
C3 ENTERED O ENTERED
C3H1 ENTERED O2 ENTERED
C3H4_1 ENTERED O3 ENTERED
C3H4_2 ENTERED VA ENTERED
POLY: @@ We need to know the heat content of C3H8<G> at room
POLY: @@ temperature. This is a simple number to look up in a
POLY: @@ table but actually quite tricky to calculate as pure
POLY: @@ C3H8 at room temperature does not represent an
POLY: @@ equilibrium state. However, you can get it as follows.
POLY:
POLY: s-c t=298.15,p=1e5,n(o)=1e-10
... the command in full is SET_CONDITION
POLY: s-i-a n(c3h8)=1
... the command in full is SET_INPUT_AMOUNTS
POLY: c-s p *=sus
... the command in full is CHANGE_STATUS
POLY: c-s p gas
... the command in full is CHANGE_STATUS
Status: /ENTERED/:
Start value, number of mole formula units /0/:
POLY: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Using global minimization procedure
Calculated 76 grid points in 0 s
Found the set of lowest grid points in 0 s
Calculated POLY solution 0 s, total time 0 s
POLY: @@ The equilibrium state at room temperature is listed
POLY: l-e,,,,
... the command in full is LIST_EQUILIBRIUM
Output from POLY-3, equilibrium = 1, label A0 , database: SSUB6
Conditions:
T=298.15, P=100000, N(O)=1E-10, N(C)=3, N(H)=8
DEGREES OF FREEDOM 0
Temperature 298.15 K ( 25.00 C), Pressure 1.000000E+05
Number of moles of components 1.10000E+01, Mass in grams 4.40962E+01
Total Gibbs energy -2.20108E+05, Enthalpy -1.06064E+05, Volume 4.99502E-02
Component Moles W-Fraction Activity Potential Ref.stat
C 3.0000E+00 8.1715E-01 1.1356E+07 4.0271E+04 SER
H 8.0000E+00 1.8285E-01 3.4211E-08 -4.2615E+04 SER
O 1.0000E-10 3.6282E-11 1.2651E-49 -2.7911E+05 SER
GAS Status ENTERED Driving force 0.0000E+00
Moles 1.1000E+01, Mass 4.4096E+01, Volume fraction 1.0000E+00 Mass fractions:
C 8.17145E-01 H 1.82855E-01 O 3.62820E-11
Constitution:
C1H4 9.90348E-01 C1H2O1 4.96084E-27 C4H6_3 1.00000E-30
C60 8.16678E-03 C1H2O2_CIS 4.88436E-27 C2H4O1_OXIRA 1.00000E-30
C6H6 1.38456E-03 C4H6_4 3.94602E-28 C4H6_5 1.00000E-30
C2H6 1.00313E-04 C3H4_2 6.04110E-29 C5 1.00000E-30
C3H8 5.44582E-07 C2H5 1.32230E-29 C2H3 1.00000E-30
C4H10_2 3.84975E-08 C1H2O2_TRANS 6.61825E-30 C2H2O1 1.00000E-30
H2 7.83769E-09 C3H4_1 2.45341E-30 C2H2 1.00000E-30
C4H10_1 6.16323E-09 C4H6_1 2.07866E-30 C2H1 1.00000E-30
C1O2 2.32090E-11 C 1.00000E-30 C2 1.00000E-30
H2O1 2.50979E-12 C3O2 1.00000E-30 H 1.00000E-30
C1O1 7.01016E-13 C4 1.00000E-30 H1O1 1.00000E-30
C4H8_5 6.29486E-14 C3H6O1_2 1.00000E-30 H1O2 1.00000E-30
C3H6_2 5.52670E-14 C3H6O1_1 1.00000E-30 H2O2 1.00000E-30
C2H4 3.33175E-14 C4H1 1.00000E-30 C1H3O1_CH3O 1.00000E-30
C4H8_2 7.83367E-15 C4H2_1 1.00000E-30 C1H3O1_CH2OH 1.00000E-30
C4H8_3 3.33692E-15 C3H1 1.00000E-30 C1H3 1.00000E-30
C4H8_1 4.53470E-16 C3 1.00000E-30 O 1.00000E-30
C6H6O1 1.02341E-18 C2O1 1.00000E-30 C1H2O2_DIOXI 1.00000E-30
C3H6_1 2.70389E-21 C2H6O2 1.00000E-30 O2 1.00000E-30
C4H8_6 1.07592E-21 C2H6O1_2 1.00000E-30 O3 1.00000E-30
C4H6_2 4.91032E-22 C4H2_2 1.00000E-30 C1H2 1.00000E-30
C2H4O1_ACETA 1.25014E-22 C4H4_1 1.00000E-30 C1H1O2 1.00000E-30
C4H8_4 2.10624E-23 C4H4_2 1.00000E-30 C1H1O1 1.00000E-30
C2H4O2_ACETI 9.64309E-24 C2H4O3_124TR 1.00000E-30 C1H1 1.00000E-30
C2H6O1_1 1.76369E-24 C2H4O3_123TR 1.00000E-30
C1H4O1 1.08754E-24 C2H4O2_DIOXE 1.00000E-30
POLY: @@ The enthalpy for the system is
POLY: sh h
... the command in full is SHOW_VALUE
H=-106064.27
POLY:Hit RETURN to continue
POLY: @@ But we want a gas with just C3H8.
POLY: @@ Use the Set-All-Startvalues command.
POLY: s-a-s
... the command in full is SET_ALL_START_VALUES
Automatic start values for phase constituents? /N/: n
Should GAS be stable? /Y/: 1
Major constituent(s): C3H8
POLY: sh h
... the command in full is SHOW_VALUE
H=-99431.45
POLY: @@ The difference in H for the two calculations is actually
POLY: @@ not very large. The value is approximate but good as the
POLY: @@ enthalpy is calculated for the following gas constitution
POLY:
POLY: l-e,,,,
... the command in full is LIST_EQUILIBRIUM
Output from POLY-3, equilibrium = 1, label A0 , database: SSUB6
Conditions:
T=298.15, P=100000, N(O)=1E-10, N(C)=3, N(H)=8
DEGREES OF FREEDOM 0
Temperature 298.15 K ( 25.00 C), Pressure 1.000000E+05
Number of moles of components 1.07458E+01, Mass in grams 4.32993E+01
Total Gibbs energy -1.78580E+05, Enthalpy -9.94314E+04, Volume 2.43005E-02
Component Moles W-Fraction Activity Potential Ref.stat
C 2.9417E+00 8.1602E-01 1.1356E+07 4.0271E+04 SER
H 7.7974E+00 1.8150E-01 3.4211E-08 -4.2615E+04 SER
O 6.7105E-03 2.4795E-03 1.2651E-49 -2.7911E+05 SER
GAS Status ENTERED Driving force 0.0000E+00
Moles 1.0746E+01, Mass 4.3299E+01, Volume fraction 1.0000E+00 Mass fractions:
C 8.16017E-01 H 1.81504E-01 O 2.47953E-03
Constitution:
C3H8 9.70396E-01 C4H4_1 1.31579E-04 C2H4O2_ACETI 1.31579E-04
C 1.31579E-04 C4H2_2 1.31579E-04 C2H4O1_OXIRA 1.31579E-04
O2 1.31579E-04 C4H2_1 1.31579E-04 C2H4O1_ACETA 1.31579E-04
O 1.31579E-04 C4H10_2 1.31579E-04 C2H4 1.31579E-04
H2O2 1.31579E-04 C4H10_1 1.31579E-04 C2H3 1.31579E-04
H2O1 1.31579E-04 C4H1 1.31579E-04 C2H2O1 1.31579E-04
H2 1.31579E-04 C4 1.31579E-04 C2H2 1.31579E-04
H1O2 1.31579E-04 C3O2 1.31579E-04 C2H1 1.31579E-04
H1O1 1.31579E-04 O3 1.31579E-04 C2 1.31579E-04
H 1.31579E-04 C3H6_2 1.31579E-04 C1O2 1.31579E-04
C6H6O1 1.31579E-04 C3H6_1 1.31579E-04 C1O1 1.31579E-04
C6H6 1.31579E-04 C3H6O1_2 1.31579E-04 C1H4O1 1.31579E-04
C60 1.31579E-04 C3H6O1_1 1.31579E-04 C1H4 1.31579E-04
C5 1.31579E-04 C3H4_2 1.31579E-04 C1H3O1_CH3O 1.31579E-04
C4H8_6 1.31579E-04 C3H4_1 1.31579E-04 C1H3O1_CH2OH 1.31579E-04
C4H8_5 1.31579E-04 C3H1 1.31579E-04 C1H3 1.31579E-04
C4H8_4 1.31579E-04 C3 1.31579E-04 C1H2O2_TRANS 1.31579E-04
C4H8_3 1.31579E-04 C2O1 1.31579E-04 C1H2O2_DIOXI 1.31579E-04
C4H8_2 1.31579E-04 C2H6O2 1.31579E-04 C1H2O2_CIS 1.31579E-04
C4H8_1 1.31579E-04 C2H6O1_2 1.31579E-04 C1H2O1 1.31579E-04
C4H6_5 1.31579E-04 C2H6O1_1 1.31579E-04 C1H2 1.31579E-04
C4H6_4 1.31579E-04 C2H6 1.31579E-04 C1H1O2 1.31579E-04
C4H6_3 1.31579E-04 C2H5 1.31579E-04 C1H1O1 1.31579E-04
C4H6_2 1.31579E-04 C2H4O3_124TR 1.31579E-04 C1H1 1.31579E-04
C4H6_1 1.31579E-04 C2H4O3_123TR 1.31579E-04
C4H4_2 1.31579E-04 C2H4O2_DIOXE 1.31579E-04
POLY:Hit RETURN to continue
POLY: @@ We now have the initial amount of heat. Assuming an excess
POLY: @@ of oxygen we can calulate the temperature where the
POLY: @@ heat content would be the same
POLY:
POLY: sh h
... the command in full is SHOW_VALUE
H=-99431.45
POLY: @@ H is just 11 times HM as there are 11 atoms in C3H8.
POLY: @@ Save that value in a variable
POLY:
POLY: enter var h298=h;
... the command in full is ENTER_SYMBOL
POLY: sh h298
... the command in full is SHOW_VALUE
H298=-99431.45
POLY: @@ If all carbon and hydrogen react with oxygen we need 7
POLY: @@ oxygen atoms to form 3 moles C1O and 4 moles of H2O.
POLY: @@ Add some oxygen in excess
POLY:
POLY: s-c n(o)=9
... the command in full is SET_CONDITION
POLY: @@ Set the heat content as a condition and remove the
POLY: @@ condition on t
POLY:
POLY: s-c h=h298
... the command in full is SET_CONDITION
POLY: s-c t
... the command in full is SET_CONDITION
Value /298.15/: none
POLY: l-c
... the command in full is LIST_CONDITIONS
P=100000, N(O)=9, N(C)=3, N(H)=8, H=H298
DEGREES OF FREEDOM 0
POLY: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Normal POLY minimization, not global
Testing POLY result by global minimization procedure
Calculated 76 grid points in 0 s
152 ITS, CPU TIME USED 0 SECONDS
POLY: l-e,,,
... the command in full is LIST_EQUILIBRIUM
Output from POLY-3, equilibrium = 1, label A0 , database: SSUB6
Conditions:
P=100000, N(O)=9, N(C)=3, N(H)=8, H=H298
DEGREES OF FREEDOM 0
Temperature 3103.37 K ( 2830.22 C), Pressure 1.000000E+05
Number of moles of components 2.00000E+01, Mass in grams 1.88087E+02
Total Gibbs energy -7.70691E+06, Enthalpy -9.94315E+04, Volume 2.20472E+00
Component Moles W-Fraction Activity Potential Ref.stat
C 3.0000E+00 1.9158E-01 9.3982E-09 -4.7691E+05 SER
H 8.0000E+00 4.2869E-02 7.7626E-06 -3.0360E+05 SER
O 9.0000E+00 7.6555E-01 6.3815E-08 -4.2748E+05 SER
GAS Status ENTERED Driving force 0.0000E+00
Moles 2.0000E+01, Mass 1.8809E+02, Volume fraction 1.0000E+00 Mass fractions:
O 7.65554E-01 C 1.91576E-01 H 4.28695E-02
Constitution:
H2O1 3.17918E-01 C1H2O2_DIOXI 7.89694E-16 C3H6O1_2 1.00000E-30
C1O1 2.27799E-01 C2H1 8.90508E-17 C3H6_1 1.00000E-30
C1O2 1.23305E-01 C3O2 8.73154E-17 C3H6_2 1.00000E-30
H1O1 8.75243E-02 C2 1.57966E-17 C3H8 1.00000E-30
 H2 7.66545E-02 C2H2O1 2.52104E-18 C4 1.00000E-30
O2 6.61854E-02 C2H3 2.72613E-19 C4H1 1.00000E-30
H 5.95645E-02 C2H4O1_ACETA 1.22421E-20 C4H10_1 1.00000E-30
O 4.10043E-02 C2H4 1.12666E-20 C4H10_2 1.00000E-30
H1O2 4.23460E-05 C2H4O2_ACETI 7.64173E-21 C4H4_1 1.00000E-30
H2O2 1.60571E-06 C3H1 9.69741E-23 C4H8_4 1.00000E-30
C1H1O1 9.35079E-07 C3 6.41061E-23 C4H8_5 1.00000E-30
C1H1O2 6.80240E-07 C2H4O1_OXIRA 1.10545E-23 C4H4_2 1.00000E-30
O3 3.00641E-08 C2H5 2.16426E-24 C4H6_1 1.00000E-30
C1H2O2_CIS 1.60533E-08 C2H6 2.32872E-26 C4H6_2 1.00000E-30
C1H2O2_TRANS 8.97486E-09 C2H6O1_1 6.05817E-27 C4H6_3 1.00000E-30
C1H2O1 7.25807E-09 C2H6O2 8.46558E-28 C4H6_4 1.00000E-30
C 5.41880E-11 C3H4_2 5.36473E-28 C4H8_6 1.00000E-30
C1H1 5.71334E-12 C3H4_1 2.88191E-28 C4H6_5 1.00000E-30
C1H2 2.82748E-12 C2H6O1_2 7.51593E-29 C5 1.00000E-30
C1H3 2.09122E-12 C2H4O2_DIOXE 1.26866E-29 C60 1.00000E-30
C2O1 1.16897E-12 C2H4O3_124TR 2.44145E-30 C4H8_1 1.00000E-30
C1H3O1_CH2OH 8.94424E-13 C4H2_1 2.38485E-30 C6H6 1.00000E-30
C1H4 1.80436E-13 C4H2_2 2.37831E-30 C6H6O1 1.00000E-30
C1H3O1_CH3O 1.92548E-14 C4H8_3 1.00000E-30 C4H8_2 1.00000E-30
C1H4O1 9.77820E-15 C2H4O3_123TR 1.00000E-30
C2H2 1.14657E-15 C3H6O1_1 1.00000E-30
POLY: @@ The adiabatic temperature is
POLY: sh t
... the command in full is SHOW_VALUE
T=3103.3658
POLY:Hit RETURN to continue
POLY: @@ Now calculate how the adiabatic temperature varies
POLY: @@ with the amount of oxygen
POLY:
POLY: s-a-v 1 n(o) 5 10
... the command in full is SET_AXIS_VARIABLE
Increment /.125/:
POLY: save tcex22 y
... the command in full is SAVE_WORKSPACES
POLY: step normal
... the command in full is STEP_WITH_OPTIONS
No initial equilibrium, using default
Step will start from axis value 9.00000
...OK
Phase Region from 9.00000 for:
GAS
Global test at 1.00000E+01 .... OK
Terminating at 10.0000
Calculated 11 equilibria
Phase Region from 9.00000 for:
GAS
Global test at 8.00000E+00 .... OK
Global test at 6.75000E+00 .... OK
Global test at 5.50000E+00 .... OK
Terminating at 5.00000
Calculated 35 equilibria
*** Buffer saved on file: c:\jenkins\workspace\dev_pipeline\generate_console_examples\examples\tcex22\tcex22.POLY3
POLY: post
POLY-3 POSTPROCESSOR VERSION 3.2
POST:
POST: s-d-a x n(o)
... the command in full is SET_DIAGRAM_AXIS
POST: s-d-a y t
... the command in full is SET_DIAGRAM_AXIS
POST: set-title example 22a
POST:
POST: SET_EXP_FILE_FORMAT 5
POST: MAKE c:\jenkins\workspace\dev_pipeline\generate_console_examples/unite/distribution\macroResult.exp Y
... the command in full is MAKE_EXPERIMENTAL_DATAFI
POST: SET_EXP_FILE_FORMAT 10
POST:
POST: plot
... the command in full is PLOT_DIAGRAM

POST:
POST:Hit RETURN to continue
POST: @@ Plot how the gas constitition changes
POST: s-d-a y y(gas,*)
... the command in full is SET_DIAGRAM_AXIS
COLUMN NUMBER /*/:
POST: set-title example 22b
POST:
POST:
POST: SET_EXP_FILE_FORMAT 5
POST: MAKE c:\jenkins\workspace\dev_pipeline\generate_console_examples/unite/distribution\macroResult.exp Y
... the command in full is MAKE_EXPERIMENTAL_DATAFI
POST: SET_EXP_FILE_FORMAT 10
POST:
POST: plot
... the command in full is PLOT_DIAGRAM

POST:
POST:Hit RETURN to continue
POST: @@ Add labels and a logarithmic fraction scale
POST: s-lab d
... the command in full is SET_LABEL_CURVE_OPTION
POST: s-a-ty y log
... the command in full is SET_AXIS_TYPE
POST: s-s y n 1e-12 1
... the command in full is SET_SCALING_STATUS
POST: set-title example 22c
POST:
POST:
POST: SET_EXP_FILE_FORMAT 5
POST: MAKE c:\jenkins\workspace\dev_pipeline\generate_console_examples/unite/distribution\macroResult.exp Y
... the command in full is MAKE_EXPERIMENTAL_DATAFI
POST: SET_EXP_FILE_FORMAT 10
POST:
POST: plot
... the command in full is PLOT_DIAGRAM

POST:
POST:Hit RETURN to continue
POST: @@ Plot how the oxygen partial pressure changes
POST: s-d-a y acr(o2,gas)
... the command in full is SET_DIAGRAM_AXIS
POST: set-title example 22d
POST:
POST:
POST: SET_EXP_FILE_FORMAT 5
POST: MAKE c:\jenkins\workspace\dev_pipeline\generate_console_examples/unite/distribution\macroResult.exp Y
... the command in full is MAKE_EXPERIMENTAL_DATAFI
POST: SET_EXP_FILE_FORMAT 10
POST:
POST: plot
... the command in full is PLOT_DIAGRAM
POST:
POST:Hit RETURN to continue
POST: @@ Plot how the activities of the components change
POST: @@ with temperature. Note that the oxygen content
POST: @@ also changes. Set the reference states
POST:
POST: set-ref-state o gas * 1e5
... the command in full is SET_REFERENCE_STATE
You should set-diagram-axis for the activity/potential after this!
POST: set-ref-state h gas * 1e5
... the command in full is SET_REFERENCE_STATE
You should set-diagram-axis for the activity/potential after this!
POST: set-ref-state c c_s * 1e5
... the command in full is SET_REFERENCE_STATE
You should set-diagram-axis for the activity/potential after this!
POST: s-d-a x t
... the command in full is SET_DIAGRAM_AXIS
POST: s-a-ty y lin
... the command in full is SET_AXIS_TYPE
POST: s-d-a z n(o)
... the command in full is SET_DIAGRAM_AXIS
POST: s-s z n 5 10
... the command in full is SET_SCALING_STATUS
POST: s-d-a y acr(*)
... the command in full is SET_DIAGRAM_AXIS
COLUMN NUMBER /*/:
POST: set-title example 22e
POST:
POST:
POST: SET_EXP_FILE_FORMAT 5
POST: MAKE c:\jenkins\workspace\dev_pipeline\generate_console_examples/unite/distribution\macroResult.exp Y
... the command in full is MAKE_EXPERIMENTAL_DATAFI
POST: SET_EXP_FILE_FORMAT 10
POST:
POST: plot
... the command in full is PLOT_DIAGRAM

POST:
POST: set-inter
... the command in full is SET_INTERACTIVE_MODE
POST:
tcex23

SYS:About

Thermo-Calc / DICTRA is software package for calculation of phase diagrams,

simulation of phase transformation kinetics and much more.

Copyright Foundation for Computational Thermodynamics,

Stockholm, Sweden

Software running on Windows 64-bit wordlength

Compiler: unknown compiler
License library version: 9.7.0.0036
Linked: Tue Oct 15 12:24:46 2024

SYS:SYS:MACRO
SYS: set-echo
SYS:
SYS: @@ Calculating a paraequilibrium and the
SYS: @@ T0 temperature in a low alloyed steel
SYS:
SYS: @@ Note that a TCFE database license is required to run
SYS: @@ the example.
SYS:
SYS: set-log ex23,,,
SYS: go p-3
... the command in full is GOTO_MODULE
15:04:56,998 [Thread-0] INFO LicenseManager: Initializing user: [email protected]
15:04:57,012 [Thread-0] INFO LicenseController: Running License Spring in DEV environment.
15:04:58,120 [Thread-0] INFO LicenseManager: There is an activated standalone license for [email protected] for TC-
Application
15:04:58,121 [Thread-0] INFO StandaloneLicenseController: Checking out license for: Thermo-Calc

POLY version 3.32

POLY: @@ Define the material
POLY: def-mat
... the command in full is DEFINE_MATERIAL
THERMODYNAMIC DATABASE module
Database folder:
C:\jenkins\workspace\dev_pipeline\generate_console_examples\databases\data
Current database: Steels/Fe-Alloys v11.0

VA /- DEFINED
DICTRA_FCC_A1 REJECTED
Database /TCFE11/: tcfe11
Major element or alloy: fe
Composition input in mass (weight percent? /Y/: Y
1st alloying element: mn 1.5
2nd alloying element: si .3
Next alloying element: c .3
Next alloying element:
Temperature (C /1000/: 700
VA /- DEFINED
DICTRA_FCC_A1 REJECTED
REINITIATING GES .....
... the command in full is DEFINE_ELEMENTS
FE DEFINED
... the command in full is DEFINE_ELEMENTS
MN DEFINED
... the command in full is DEFINE_ELEMENTS
SI DEFINED
... the command in full is DEFINE_ELEMENTS
C DEFINED

This database has following phases for the defined system

GAS:G LIQUID:L BCC_A2
A2_BCC BCC_B2 FCC_A1
A1_FCC FCC_L12 HCP_A3
CBCC_A12 CUB_A13 DIAMOND_A4
GRAPHITE_A9 CEMENTITE_D011 M23C6_D84
M7C3_D101 M5C2 KSI_CARBIDE
FE4N_LP1 C14_LAVES C15_LAVES
M3SI MN9SI2 MN11SI19
MN6SI G_PHASE CR3SI_A15
FESI2_H FESI2_L MSI_B20
M5SI3_D88 NBNI3_D0A AL4C3_D71
FE8SI2C SIC_B3 MN5SIC
CUZN_EPSILON AL5FE4 MNP_B31
M2P_C22 NI31SI12 CO2SI_C37
M2SI_TETA NISI_B31 NI3SI2
CR5SI3_D8M
Reject phase(s) /NONE/: NONE
Restore phase(s): /NONE/: NONE

........................................................
The following phases are retained in this system:

GAS:G LIQUID:L BCC_A2

A2_BCC BCC_B2 FCC_A1
A1_FCC FCC_L12 HCP_A3
CBCC_A12 CUB_A13 DIAMOND_A4
GRAPHITE_A9 CEMENTITE_D011 M23C6_D84
M7C3_D101 M5C2 KSI_CARBIDE
FE4N_LP1 C14_LAVES C15_LAVES
M3SI MN9SI2 MN11SI19
MN6SI G_PHASE CR3SI_A15
FESI2_H FESI2_L MSI_B20
M5SI3_D88 NBNI3_D0A AL4C3_D71
FE8SI2C SIC_B3 MN5SIC
CUZN_EPSILON AL5FE4 MNP_B31
M2P_C22 NI31SI12 CO2SI_C37
M2SI_TETA NISI_B31 NI3SI2
CR5SI3_D8M
........................................................

OK? /Y/: Y
15:04:59,960 [Thread-0] INFO JavaWrapper: *** Invoking Gibbs Energy System v6 ***
ELEMENTS .....
 SPECIES ......
PHASES .......
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
PARAMETERS ...
FUNCTIONS ....
Use the command LIST_REFERENCES to see the list of references for assessed data
-OK-
Should any phase have a miscibility gap check? /N/: N
Using global minimization procedure
Calculated 31546 grid points in 8 s
Found the set of lowest grid points in 0 s
Calculated POLY solution 1 s, total time 9 s
POLY: l-e
... the command in full is LIST_EQUILIBRIUM
OUTPUT TO SCREEN OR FILE /SCREEN/:
Options /VWCS/:
Output from POLY-3, equilibrium = 1, label A0 , database: TCFE11
Conditions:
T=973.15, W(MN)=1.5E-2, W(SI)=3E-3, W(C)=3E-3, P=100000, N=1
DEGREES OF FREEDOM 0
Temperature 973.15 K ( 700.00 C), Pressure 1.000000E+05
Number of moles of components 1.00000E+00, Mass in grams 5.50671E+01
Total Gibbs energy -4.16107E+04, Enthalpy 2.38957E+04, Volume 7.24171E-06
Component Moles W-Fraction Activity Potential Ref.stat
C 1.3754E-02 3.0000E-03 2.2665E-01 -1.2010E+04 SER
FE 9.6533E-01 9.7900E-01 6.6047E-03 -4.0618E+04 SER
MN 1.5035E-02 1.5000E-02 6.4361E-05 -7.8089E+04 SER
SI 5.8822E-03 3.0000E-03 2.0473E-10 -1.8051E+05 SER
BCC_A2 Status ENTERED Driving force 0.0000E+00
Moles 7.3879E-01, Mass 4.1107E+01, Volume fraction 7.4524E-01 Mass fractions:
FE 9.87914E-01 MN 8.77859E-03 SI 3.19709E-03 C 1.10316E-04
FCC_A1 Status ENTERED Driving force 0.0000E+00
Moles 2.5523E-01, Mass 1.3888E+01, Volume fraction 2.5031E-01 Mass fractions:
FE 9.57680E-01 MN 3.34919E-02 C 6.39600E-03 SI 2.43217E-03
GRAPHITE_A9 Status ENTERED Driving force 0.0000E+00
Moles 5.9809E-03, Mass 7.1837E-02, Volume fraction 4.4546E-03 Mass fractions:
C 1.00000E+00 SI 0.00000E+00 MN 0.00000E+00 FE 0.00000E+00
POLY: @@ Suspend some phases that normally never appear
POLY: ch-st p gra m5c2=sus
... the command in full is CHANGE_STATUS
POLY:Hit RETURN to continue
POLY: @@ Set axis for T-w(c) phase diagram
POLY: s-a-v 1 w(c)
... the command in full is SET_AXIS_VARIABLE
Min value /0/: 0
Max value /1/: .01
Increment /2.5E-04/: 2.5E-04
POLY: s-a-v 2 t
... the command in full is SET_AXIS_VARIABLE
Min value /0/: 800
Max value /1/: 1200
Increment /10/: 30
POLY: save tcex23a y
... the command in full is SAVE_WORKSPACES
POLY: map
Version S mapping is selected
Generating start equilibrium 1
Generating start equilibrium 2
Generating start equilibrium 3
Generating start equilibrium 4
Generating start equilibrium 5
Generating start equilibrium 6
Generating start equilibrium 7
Generating start equilibrium 8
Generating start equilibrium 9
Generating start equilibrium 10
Generating start equilibrium 11
Generating start equilibrium 12
Organizing start points
Using ADDED start equilibria
Tie-lines not in the plane of calculation
Generating start point 1
Generating start point 2
Generating start point 3
Generating start point 4
Generating start point 5
Generating start point 6
Generating start point 7
Generating start point 8
Generating start point 9
Generating start point 10
Working hard
Generating start point 11
Generating start point 12
Generating start point 13
Generating start point 14
Generating start point 15
Generating start point 16
Generating start point 17
Generating start point 18
Generating start point 19
Generating start point 20
Working hard
Generating start point 21
Generating start point 22
Generating start point 23
Generating start point 24
Phase region boundary 1 at: 2.500E-04 9.472E+02
BCC_A2
CEMENTITE_D011
** FCC_A1
Calculated. 3 equilibria
Phase region boundary 2 at: 6.572E-05 9.454E+02
BCC_A2
** CEMENTITE_D011
** FCC_A1
Phase region boundary 3 at: 6.572E-05 9.454E+02
BCC_A2
** FCC_A1
Calculated 24 equilibria
Phase region boundary 4 at: 6.572E-05 9.454E+02
BCC_A2
** CEMENTITE_D011
Calculated.. 11 equilibria
Terminating at axis limit.
Phase region boundary 5 at: 6.572E-05 9.454E+02
BCC_A2
** CEMENTITE_D011
FCC_A1
Calculated. 31 equilibria
Phase region boundary 6 at: 7.062E-03 9.920E+02
** BCC_A2
** CEMENTITE_D011
FCC_A1
Phase region boundary 7 at: 7.062E-03 9.920E+02
** CEMENTITE_D011
FCC_A1
Calculated.. 17 equilibria
Terminating at axis limit.
Phase region boundary 8 at: 7.062E-03 9.920E+02
** BCC_A2
FCC_A1
Calculated 42 equilibria
Phase region boundary 9 at: 7.062E-03 9.920E+02
** BCC_A2
CEMENTITE_D011
FCC_A1
Calculated.. 13 equilibria
Terminating at axis limit.
Phase region boundary 10 at: 6.572E-05 9.454E+02
BCC_A2
CEMENTITE_D011
** FCC_A1
Calculated.. 42 equilibria
Terminating at axis limit.
Phase region boundary 11 at: 2.500E-04 9.472E+02
BCC_A2
CEMENTITE_D011
** FCC_A1
Calculated.. 41 equilibria
Terminating at known equilibrium
Terminating at axis limit.
Phase region boundary 12 at: 3.417E-03 9.669E+02
BCC_A2
CEMENTITE_D011
** FCC_A1
Calculated. 15 equilibria
Terminating at known equilibrium
Phase region boundary 13 at: 3.417E-03 9.669E+02
BCC_A2
CEMENTITE_D011
** FCC_A1
Calculated.. 28 equilibria
Terminating at known equilibrium
Terminating at axis limit.
Phase region boundary 14 at: 6.583E-03 9.764E+02
BCC_A2
CEMENTITE_D011
** FCC_A1
Calculated. 28 equilibria
Terminating at known equilibrium
Phase region boundary 15 at: 6.583E-03 9.764E+02
BCC_A2
CEMENTITE_D011
** FCC_A1
Calculated.. 16 equilibria
Terminating at known equilibrium
Terminating at axis limit.
Phase region boundary 16 at: 5.319E-06 8.100E+02
BCC_A2
** CEMENTITE_D011
Calculated.. 2 equilibria
Terminating at known equilibrium
Terminating at axis limit.
Phase region boundary 17 at: 5.319E-06 8.100E+02
BCC_A2
** CEMENTITE_D011
Calculated. 10 equilibria
Terminating at known equilibrium
Phase region boundary 18 at: 9.750E-03 9.821E+02
 BCC_A2
CEMENTITE_D011
** FCC_A1
Calculated. 40 equilibria
Terminating at known equilibrium
Phase region boundary 19 at: 9.750E-03 9.821E+02
BCC_A2
CEMENTITE_D011
** FCC_A1
Calculated.. 3 equilibria
Terminating at known equilibrium
Terminating at axis limit.
Phase region boundary 20 at: 5.765E-05 9.367E+02
BCC_A2
** CEMENTITE_D011
Calculated.. 11 equilibria
Terminating at known equilibrium
Terminating at axis limit.
Phase region boundary 21 at: 5.765E-05 9.367E+02
BCC_A2
** CEMENTITE_D011
Calculated. 2 equilibria
Terminating at known equilibrium
Phase region boundary 22 at: 2.646E-03 1.063E+03
** BCC_A2
FCC_A1
Calculated. 19 equilibria
Terminating at known equilibrium
Phase region boundary 23 at: 2.646E-03 1.063E+03
** BCC_A2
FCC_A1
Calculated 24 equilibria
Phase region boundary 24 at: 8.894E-03 1.063E+03
** CEMENTITE_D011
FCC_A1
Calculated. 11 equilibria
Terminating at known equilibrium
Phase region boundary 25 at: 8.894E-03 1.063E+03
** CEMENTITE_D011
FCC_A1
Calculated.. 7 equilibria
Terminating at known equilibrium
Terminating at axis limit.
Phase region boundary 26 at: 2.500E-04 1.128E+03
** BCC_A2
FCC_A1
Calculated 4 equilibria
Phase region boundary 27 at: 2.500E-04 1.128E+03
** BCC_A2
FCC_A1
Calculated. 29 equilibria
Terminating at known equilibrium
Phase region boundary 28 at: 3.417E-03 1.048E+03
** BCC_A2
FCC_A1
Calculated 26 equilibria
Phase region boundary 29 at: 3.417E-03 1.048E+03
** BCC_A2
FCC_A1
Calculated. 16 equilibria
Terminating at known equilibrium
Phase region boundary 30 at: 6.583E-03 9.982E+02
** BCC_A2
FCC_A1
Calculated 38 equilibria
Phase region boundary 31 at: 6.583E-03 9.982E+02
** BCC_A2
FCC_A1
Calculated. 3 equilibria
Terminating at known equilibrium
Phase region boundary 32 at: 9.750E-03 1.095E+03
** CEMENTITE_D011
FCC_A1
Calculated. 12 equilibria
Terminating at known equilibrium
Phase region boundary 33 at: 9.750E-03 1.095E+03
** CEMENTITE_D011
FCC_A1
Calculated.. 3 equilibria
Terminating at known equilibrium
Terminating at axis limit.
*** BUFFER SAVED ON FILE: c:\jenkins\workspace\dev_pipeline\generate_console_examples\examples\tcex23\tcex23a.POLY3
CPU time for mapping 18 seconds
POLY: post
POLY-3 POSTPROCESSOR VERSION 3.2
Setting automatic diagram axes
POST:
POST: set-title example 23a
POST:
POST: SET_EXP_FILE_FORMAT 5
POST: MAKE c:\jenkins\workspace\dev_pipeline\generate_console_examples/unite/distribution\macroResult.exp Y
... the command in full is MAKE_EXPERIMENTAL_DATAFI
POST: SET_EXP_FILE_FORMAT 10
POST:
POST: plot
... the command in full is PLOT_DIAGRAM
POST:
POST:Hit RETURN to continue
POST: @@ Add labels
POST: add
... the command in full is ADD_LABEL_TEXT
Give X coordinate in axis units: .005
Give Y coordinate in axis units: 1100
Automatic phase labels? /Y/: Y
Automatic labelling not always possible
Using global minimization procedure
Calculated 31336 grid points in 0 s
Found the set of lowest grid points in 0 s
Calculated POLY solution 0 s, total time 0 s
Stable phases are: FCC_A1
Text size: /.36/: .34
POST: add
... the command in full is ADD_LABEL_TEXT
Give X coordinate in axis units: .003
Give Y coordinate in axis units: 850
Automatic phase labels? /Y/: Y
Automatic labelling not always possible
Using global minimization procedure
Calculated 31336 grid points in 0 s
Found the set of lowest grid points in 1 s
Calculated POLY solution 0 s, total time 1 s
Stable phases are: BCC_A2+CEMENTITE_D011
Text size: /.36/: .34
POST: set-title example 23b
POST:
POST:
POST: SET_EXP_FILE_FORMAT 5
POST: MAKE c:\jenkins\workspace\dev_pipeline\generate_console_examples/unite/distribution\macroResult.exp Y
... the command in full is MAKE_EXPERIMENTAL_DATAFI
POST: SET_EXP_FILE_FORMAT 10
POST:
POST: plot
... the command in full is PLOT_DIAGRAM

POST:
POST:Hit RETURN to continue
POST: s-lab
... the command in full is SET_LABEL_CURVE_OPTION
CURVE LABEL OPTION (A, B, C, D, E, F OR N) /N/: ?
THE OPTIONS MEANS:
A LIST STABLE PHASES ALONG LINE
B AS A BUT CURVES WITH SAME FIX PHASE HAVE SAME NUMBER
C LIST AXIS QUANTITIES
D AS C BUT CURVES WITH SAME QUANTITIES HAVE SAME NUMBER
E AS B WITH CHANGING COLORS
 F AS D WITH CHANGING COLORS
N NO LABELS
CURVE LABEL OPTION (A, B, C, D, E, F OR N) /N/: e
POST: set-title example 23c
POST:
POST:
POST: SET_EXP_FILE_FORMAT 5
POST: MAKE c:\jenkins\workspace\dev_pipeline\generate_console_examples/unite/distribution\macroResult.exp Y
... the command in full is MAKE_EXPERIMENTAL_DATAFI
POST: SET_EXP_FILE_FORMAT 10
POST:
POST: plot
... the command in full is PLOT_DIAGRAM

POST:
POST:Hit RETURN to continue
POST: ba
... the command in full is BACK
POLY: @@ Now calculate the T-zero temperature for the steel
POLY: read tcex23a
... the command in full is READ_WORKSPACES
POLY: advanced-options
Which option? /STEP_AND_MAP/: ?
EQUILIBRIUM_CALCUL NEW_COMPOSITION_SET STABILITY_CHECK
GLOBAL_MINIMIZATION OUTPUT_FILE_FOR_SHOW STEP_AND_MAP
IGNORE_COMPOSI_SET_ORDER PARAEQUILIBRIUM T-ZERO TEMPERATURE
KEEP_COMP_SET_NUMBERS PHASE_ADDITION TOGGLE_ALTERNATE_MODE
LIST_PHASE_ADDITION PRESENT_PHASE
MAJOR_CONSTITUENTS SHOW_FOR_T=
Which option? /STEP_AND_MAP/: t-z

This command calculates the temperature when two phases have the same Gibbs
energy. You must calculate an equilibrium at an estimated temperature first.
Name of first phase: fcc_a1
Name of second phase: bcc_a2

The T0 temperature is 922.16 K

Note: LIST-EQUILIBRIUM is not relevant
POLY:Hit RETURN to continue
POLY: @@ Calculate the T-zero line, remove the T-axis
POLY: l-ax
... the command in full is LIST_AXIS_VARIABLE
Axis No 1: W(C) Min: 0 Max: 1E-2 Inc: 2.5E-4
Axis No 2: T Min: 800 Max: 1200 Inc: 30
POLY: s-a-v 2 none
... the command in full is SET_AXIS_VARIABLE
POLY: save tcex23b y
... the command in full is SAVE_WORKSPACES
POLY: step
... the command in full is STEP_WITH_OPTIONS
Option? /NORMAL/: ?
The following options are available:
NORMAL Stepping with given conditions
INITIAL_EQUILIBRIA An initial equilibrium stored at every step
EVALUATE Specified variables evaluated after each step
SEPARATE_PHASES Each phase calculated separately
T-ZERO T0 line calculation
PARAEQUILIBRIUM Paraequilibrium diagram
MIXED_SCHEIL Scheil with fast diffusing elements
ONE_PHASE_AT_TIME One phase at a time
Option? /NORMAL/: t-z
Name of first phase: fcc_a1
Name of second phase: bcc_a2

Phase Region from 0.300000E-02 for:

BCC_A2
FCC_A1
3.000000E-03 922.16
2.750000E-03 932.50
2.500000E-03 943.20
2.250000E-03 954.33
2.000000E-03 965.99
1.750000E-03 978.35
1.500000E-03 991.63
1.250000E-03 1006.24
1.000000E-03 1022.92
7.500000E-04 1041.84
5.000000E-04 1063.23
2.500000E-04 1087.64
2.500000E-10 1115.87
Phase Region from 0.169768E-02 for:
 BCC_A2
FCC_A1
1.697680E-03 980.98
1.947680E-03 968.46
2.197680E-03 956.66
2.447680E-03 945.44
2.697680E-03 934.65
2.947680E-03 924.24
3.197680E-03 914.14
3.447680E-03 904.29
3.697680E-03 894.67
3.947680E-03 885.23
4.197680E-03 875.97
4.447680E-03 866.85
4.697680E-03 857.86
4.947680E-03 848.99
5.197680E-03 840.23
5.447680E-03 831.55
5.697680E-03 822.95
5.947680E-03 814.43
6.197680E-03 805.98
6.447680E-03 797.58
6.697680E-03 789.24
6.947680E-03 780.94
7.197680E-03 772.69
7.447680E-03 764.47
7.697680E-03 756.29
7.947680E-03 748.14
8.197680E-03 740.01
8.447680E-03 731.91
8.697680E-03 723.82
8.947680E-03 715.76
9.197680E-03 707.70
9.447680E-03 699.65
9.697680E-03 691.62
9.947680E-03 683.59
1.000000E-02 681.91
*** Buffer savend on file c:\jenkins\WORKSP~1\DEV_PI~1\GENERA~1\examples\tcex23\tcex23b.POLY3
POLY: post
POLY-3 POSTPROCESSOR VERSION 3.2
POST:
POST: set-title example 23d
POST: s-d-a x w(c)
... the command in full is SET_DIAGRAM_AXIS
POST: s-d-a y t-k
... the command in full is SET_DIAGRAM_AXIS
POST:
POST:
POST: SET_EXP_FILE_FORMAT 5
POST: MAKE c:\jenkins\workspace\dev_pipeline\generate_console_examples/unite/distribution\macroResult.exp Y
... the command in full is MAKE_EXPERIMENTAL_DATAFI
POST: SET_EXP_FILE_FORMAT 10
POST:
POST: plot
... the command in full is PLOT_DIAGRAM

POST:
POST:Hit RETURN to continue
POST: @@ Write the line on a data file
POST: make tcex23b y
... the command in full is MAKE_EXPERIMENTAL_DATAFI
POST: back
POLY: @@ Plot together with a phase diagram
POLY: read tcex23a
... the command in full is READ_WORKSPACES
POLY: post
POLY-3 POSTPROCESSOR VERSION 3.2
Setting automatic diagram axes
POST:
POST: set-title example 23e
POST:
POST:
POST: SET_EXP_FILE_FORMAT 5
POST: MAKE c:\jenkins\workspace\dev_pipeline\generate_console_examples/unite/distribution\macroResult.exp Y
... the command in full is MAKE_EXPERIMENTAL_DATAFI
POST: SET_EXP_FILE_FORMAT 10
POST:
POST: plot
... the command in full is PLOT_DIAGRAM
POST:
POST:Hit RETURN to continue
POST: a-e-d y tcex23b
... the command in full is APPEND_EXPERIMENTAL_DATA
PROLOGUE NUMBER: /0/: 0
DATASET NUMBER(s): /-1/: 1
POST: set-title example 23f
POST:
POST:
POST: SET_EXP_FILE_FORMAT 5
POST: MAKE c:\jenkins\workspace\dev_pipeline\generate_console_examples/unite/distribution\macroResult.exp Y
... the command in full is MAKE_EXPERIMENTAL_DATAFI
POST: SET_EXP_FILE_FORMAT 10
POST:
POST: plot
... the command in full is PLOT_DIAGRAM

POST:
POST:Hit RETURN to continue
POST: back
POLY: @@ Now calculate the paraequilibrium for the steel.
POLY: @@ At paraequilibrium only C is mobile, the other
POLY: @@ alloying elements have the same compositions in
POLY: @@ both phases
POLY:
POLY: read tcex23a
... the command in full is READ_WORKSPACES
POLY: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Using global minimization procedure
Calculated 31336 grid points in 1 s
Found the set of lowest grid points in 0 s
Calculated POLY solution 0 s, total time 1 s
POLY: l-e,,,,,
... the command in full is LIST_EQUILIBRIUM
Output from POLY-3, equilibrium = 1, label A0 , database: TCFE11
Conditions:
T=973.15, W(MN)=1.5E-2, W(SI)=3E-3, W(C)=3E-3, P=100000, N=1
DEGREES OF FREEDOM 0
Temperature 973.15 K ( 700.00 C), Pressure 1.000000E+05
Number of moles of components 1.00000E+00, Mass in grams 5.50671E+01
Total Gibbs energy -4.16101E+04, Enthalpy 2.36448E+04, Volume 7.22672E-06
Component Moles W-Fraction Activity Potential Ref.stat
C 1.3754E-02 3.0000E-03 2.3005E-01 -1.1890E+04 SER
FE 9.6533E-01 9.7900E-01 6.6052E-03 -4.0617E+04 SER
MN 1.5035E-02 1.5000E-02 6.3288E-05 -7.8225E+04 SER
 SI 5.8822E-03 3.0000E-03 2.0682E-10 -1.8043E+05 SER
BCC_A2 Status ENTERED Driving force 0.0000E+00
Moles 7.9472E-01, Mass 4.4217E+01, Volume fraction 8.0329E-01 Mass fractions:
FE 9.88037E-01 MN 8.63083E-03 SI 3.22040E-03 C 1.11809E-04
FCC_A1 Status ENTERED Driving force 0.0000E+00
Moles 1.7204E-01, Mass 9.3596E+00, Volume fraction 1.6904E-01 Mass fractions:
FE 9.58089E-01 MN 3.30180E-02 C 6.45696E-03 SI 2.43634E-03
CEMENTITE_D011 Status ENTERED Driving force 0.0000E+00
Moles 3.3244E-02, Mass 1.4900E+00, Volume fraction 2.7670E-02 Mass fractions:
FE 8.42175E-01 MN 9.08298E-02 C 6.69948E-02 SI 4.69956E-13
POLY: advance para
... the command in full is ADVANCED_OPTIONS
This command calculates a paraequilibrium between two phases.
You must calculate an equilibrium with the overall composition first.
Name of first phase: fcc_a1
Name of second phase: bcc_a2
Fast diffusing component: /C/: c
Fast diffusing component: /NONE/:
NP(FCC_A1) = 0.4278 with U-fractions C = 3.17321E-02
NP(BCC_A2) = 0.5722 with U-fractions C = 6.47641E-04
All other compositions the same in both phases
Note: LIST-EQUILIBRIUM is not relevant
POLY:
POLY:Hit RETURN to continue
POLY:
POLY:
POLY: @@ Now calculate the paraequilibrium for the steel
POLY: @@ at varying temperatures
POLY:
POLY: s-a-v 1 t 800 1200 20
... the command in full is SET_AXIS_VARIABLE
POLY: s-a-v 2 none
... the command in full is SET_AXIS_VARIABLE
POLY: save tcex23c y
... the command in full is SAVE_WORKSPACES
POLY: step para
... the command in full is STEP_WITH_OPTIONS
This command calculates a paraequilibrium between two phases.
You must calculate an equilibrium with the overall composition first.
Name of first phase: fcc_a1
Name of second phase: bcc_a2
Fast diffusing component: /C/: c
Fast diffusing component: /NONE/:
Output during stepping is:
axis value, phase amounts, u-fractions of interstitial(s) in phase 1 and 2,
and LNACR value(s) of interstitial(s)
Phase Region from 973.150 for:
BCC_A2
FCC_A1
9.731500E+02 0.428 0.572 3.173207E-02 6.476405E-04 -1.294536E+00
9.531500E+02 0.345 0.655 3.908147E-02 7.295252E-04 -8.709572E-01
9.331500E+02 0.285 0.715 4.698753E-02 8.034098E-04 -4.581102E-01
9.131500E+02 0.240 0.760 5.533663E-02 8.670323E-04 -5.291004E-02
8.931500E+02 0.206 0.794 6.403530E-02 9.189130E-04 3.476369E-01
8.731500E+02 0.180 0.820 7.300677E-02 9.581551E-04 7.462385E-01
8.531500E+02 0.160 0.840 8.218895E-02 9.843379E-04 1.145330E+00
8.331500E+02 0.143 0.857 9.153169E-02 9.974272E-04 1.547112E+00
8.131500E+02 0.129 0.871 1.009946E-01 9.977113E-04 1.953612E+00
8.000000E+02 0.122 0.878 1.072659E-01 9.911826E-04 2.224380E+00
Phase Region from 973.150 for:
BCC_A2
FCC_A1
9.731500E+02 0.428 0.572 3.169128E-02 6.466406E-04 -1.296235E+00
9.931500E+02 0.547 0.453 2.503573E-02 5.600526E-04 -1.733345E+00
1.013150E+03 0.718 0.282 1.922849E-02 4.734693E-04 -2.184104E+00
1.033150E+03 0.974 0.026 1.430536E-02 3.893313E-04 -2.652658E+00
1.053150E+03 1.403 -0.403 1.002992E-02 3.022701E-04 -3.169313E+00
1.073150E+03 2.250 -1.250 6.316301E-03 2.110002E-04 -3.783482E+00
1.093150E+03 4.635 -3.635 3.098720E-03 1.147920E-04 -4.638561E+00
1.113150E+03 45.140 -44.140 3.218793E-04 1.322260E-05 -7.038177E+00
*** Buffer savend on file c:\jenkins\WORKSP~1\DEV_PI~1\GENERA~1\examples\tcex23\tcex23c.POLY3
*** ERROR 3 IN NS01AD: Numerical error
POLY:
POLY: post
POLY-3 POSTPROCESSOR VERSION 3.2
Setting automatic diagram axes
POST:
POST:
POST: set-title example 23g
POST: s-d-a x x(*,c)
... the command in full is SET_DIAGRAM_AXIS
COLUMN NUMBER /*/:
POST: s-d-a y t-k
... the command in full is SET_DIAGRAM_AXIS
POST:
POST:
POST: SET_EXP_FILE_FORMAT 5
POST: MAKE c:\jenkins\workspace\dev_pipeline\generate_console_examples/unite/distribution\macroResult.exp Y
... the command in full is MAKE_EXPERIMENTAL_DATAFI
POST: SET_EXP_FILE_FORMAT 10
POST:
POST: plot
... the command in full is PLOT_DIAGRAM
POST:
POST:Hit RETURN to continue
POST: s-d-a x w(*,c)
... the command in full is SET_DIAGRAM_AXIS
COLUMN NUMBER /*/:
POST:
POST: s-t-s 3
... the command in full is SET_TIELINE_STATUS
POST: set-title example 23h
POST:
POST:
POST: SET_EXP_FILE_FORMAT 5
POST: MAKE c:\jenkins\workspace\dev_pipeline\generate_console_examples/unite/distribution\macroResult.exp Y
... the command in full is MAKE_EXPERIMENTAL_DATAFI
POST: SET_EXP_FILE_FORMAT 10
POST:
POST: plot
... the command in full is PLOT_DIAGRAM

POST:
POST:Hit RETURN to continue
POST: make tcex23c y
... the command in full is MAKE_EXPERIMENTAL_DATAFI
POST: back
POLY: read tcex23a
... the command in full is READ_WORKSPACES
POLY: post
POLY-3 POSTPROCESSOR VERSION 3.2
Setting automatic diagram axes
POST:
POST:
POST: set-title example 23i
POST:
POST:
POST: SET_EXP_FILE_FORMAT 5
POST: MAKE c:\jenkins\workspace\dev_pipeline\generate_console_examples/unite/distribution\macroResult.exp Y
... the command in full is MAKE_EXPERIMENTAL_DATAFI
POST: SET_EXP_FILE_FORMAT 10
POST:
POST: plot
... the command in full is PLOT_DIAGRAM
POST:
POST:Hit RETURN to continue
POST: a-e-d y tcex23c
... the command in full is APPEND_EXPERIMENTAL_DATA
PROLOGUE NUMBER: /0/: 0
DATASET NUMBER(s): /-1/: 1
POST: set-title example 23j
POST:
POST:
POST: SET_EXP_FILE_FORMAT 5
POST: MAKE c:\jenkins\workspace\dev_pipeline\generate_console_examples/unite/distribution\macroResult.exp Y
... the command in full is MAKE_EXPERIMENTAL_DATAFI
POST: SET_EXP_FILE_FORMAT 10
POST:
POST: plot
... the command in full is PLOT_DIAGRAM

POST:
POST:Hit RETURN to continue
POST: a-e-d y tcex23b.exp tcex23c.exp 0; 1; 0; 1;
... the command in full is APPEND_EXPERIMENTAL_DATA
POST:
POST: set-title example 23k
POST:
POST:
POST: SET_EXP_FILE_FORMAT 5
POST: MAKE c:\jenkins\workspace\dev_pipeline\generate_console_examples/unite/distribution\macroResult.exp Y
... the command in full is MAKE_EXPERIMENTAL_DATAFI
POST: SET_EXP_FILE_FORMAT 10
POST:
POST: plot
... the command in full is PLOT_DIAGRAM
POST:
POST:Hit RETURN to continue
POST: back
POLY: @@ Now calculate both a normal and paraequilibrium
POLY: @@ for the steel at 1000 K.
POLY:
POLY: @@ Note that a paraequilibrium does not always exist
POLY: @@ for the given conditions. The calculated results
POLY: @@ are the amounts of the two phases. This indicates
POLY: @@ how much of the phases can be tranformed at
POLY: @@ paraequilibrium conditions. The carbon content of
POLY: @@ the phases are also listed; the other alloying
POLY: @@ elements have the same fractions in both phases
POLY:
POLY: read tcex23a.POLY3
... the command in full is READ_WORKSPACES
POLY: s-c T=1000
... the command in full is SET_CONDITION
POLY: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Using global minimization procedure
Calculated 31336 grid points in 1 s
Found the set of lowest grid points in 0 s
Calculated POLY solution 0 s, total time 1 s
POLY: l-e,,,,,
... the command in full is LIST_EQUILIBRIUM
Output from POLY-3, equilibrium = 1, label A0 , database: TCFE11
Conditions:
T=1000, W(MN)=1.5E-2, W(SI)=3E-3, W(C)=3E-3, P=100000, N=1
DEGREES OF FREEDOM 0
Temperature 1000.00 K ( 726.85 C), Pressure 1.000000E+05
Number of moles of components 1.00000E+00, Mass in grams 5.50671E+01
Total Gibbs energy -4.34569E+04, Enthalpy 2.63111E+04, Volume 7.20719E-06
Component Moles W-Fraction Activity Potential Ref.stat
C 1.3754E-02 3.0000E-03 1.6697E-01 -1.4883E+04 SER
FE 9.6533E-01 9.7900E-01 6.1069E-03 -4.2390E+04 SER
MN 1.5035E-02 1.5000E-02 4.0529E-05 -8.4089E+04 SER
SI 5.8822E-03 3.0000E-03 3.3223E-10 -1.8147E+05 SER
FCC_A1 Status ENTERED Driving force 0.0000E+00
Moles 5.3724E-01, Mass 2.9327E+01, Volume fraction 5.3051E-01 Mass fractions:
FE 9.69681E-01 MN 2.22412E-02 C 5.52941E-03 SI 2.54873E-03
BCC_A2 Status ENTERED Driving force 0.0000E+00
Moles 4.6276E-01, Mass 2.5740E+01, Volume fraction 4.6949E-01 Mass fractions:
FE 9.89618E-01 MN 6.74998E-03 SI 3.51414E-03 C 1.18192E-04
POLY: advanced
... the command in full is ADVANCED_OPTIONS
Which option? /STEP_AND_MAP/: para

This command calculates a paraequilibrium between two phases.

You must calculate an equilibrium with the overall composition first.
Name of first phase: fcc_a1
Name of second phase: bcc_a2
Fast diffusing component: /C/: c
Fast diffusing component: /NONE/:
NP(FCC_A1) = 0.5976 with U-fractions C = 2.29802E-02
NP(BCC_A2) = 0.4024 with U-fractions C = 5.31092E-04
All other compositions the same in both phases
Note: LIST-EQUILIBRIUM is not relevant
POLY:
POLY:Hit RETURN to continue
POLY: @@ Now calculate an isothermal phase diagram at 1000 K
POLY: s-a-v 2 w(mn) 0 .1,,,,
... the command in full is SET_AXIS_VARIABLE
POLY:Hit RETURN to continue
POLY: save tcex23d y
... the command in full is SAVE_WORKSPACES
POLY: map
Version S mapping is selected
Generating start equilibrium 1
Generating start equilibrium 2
Generating start equilibrium 3
Generating start equilibrium 4
Generating start equilibrium 5
Generating start equilibrium 6
Generating start equilibrium 7
Generating start equilibrium 8
 Generating start equilibrium 9
Generating start equilibrium 10
Generating start equilibrium 11
Generating start equilibrium 12
Organizing start points
Using ADDED start equilibria
Tie-lines not in the plane of calculation
Generating start point 1
Generating start point 2
Generating start point 3
Generating start point 4
Generating start point 5
Generating start point 6
Generating start point 7
Generating start point 8
Generating start point 9
Generating start point 10
Working hard
Generating start point 11
Generating start point 12
Generating start point 13
Generating start point 14
Generating start point 15
Generating start point 16
Generating start point 17
Generating start point 18
Generating start point 19
Generating start point 20
Working hard
Generating start point 21
Generating start point 22
Generating start point 23
Generating start point 24
Generating start point 25
Generating start point 26
Generating start point 27
Generating start point 28
Generating start point 29
Generating start point 30
Working hard
Generating start point 31
Generating start point 32
Phase region boundary 1 at: 2.521E-03 2.500E-03
BCC_A2
** CEMENTITE_D011
FCC_A1
Calculated. 11 equilibria
Phase region boundary 2 at: 1.815E-04 1.155E-03
BCC_A2
** CEMENTITE_D011
** FCC_A1
Phase region boundary 3 at: 1.815E-04 1.155E-03
BCC_A2
** CEMENTITE_D011
Calculated 10 equilibria
Phase region boundary 4 at: 1.815E-04 1.155E-03
BCC_A2
** FCC_A1
Calculated 31 equilibria
Phase region boundary 5 at: 1.815E-04 1.155E-03
BCC_A2
CEMENTITE_D011
** FCC_A1
Calculated.. 41 equilibria
Terminating at axis limit.
Phase region boundary 6 at: 1.815E-04 1.155E-03
BCC_A2
** CEMENTITE_D011
FCC_A1
Calculated. 30 equilibria
Phase region boundary 7 at: 7.338E-03 6.999E-03
** BCC_A2
** CEMENTITE_D011
FCC_A1
Phase region boundary 8 at: 7.338E-03 6.999E-03
** CEMENTITE_D011
FCC_A1
Calculated.. 39 equilibria
Terminating at axis limit.
Phase region boundary 9 at: 7.338E-03 6.999E-03
** BCC_A2
FCC_A1
Calculated 42 equilibria
Phase region boundary 10 at: 7.338E-03 6.999E-03
** BCC_A2
CEMENTITE_D011
FCC_A1
Calculated.. 13 equilibria
Terminating at axis limit.
Phase region boundary 11 at: 2.521E-03 2.500E-03
BCC_A2
** CEMENTITE_D011
FCC_A1
Calculated. 21 equilibria
Terminating at known equilibrium
Phase region boundary 12 at: 2.500E-04 5.820E-02
** BCC_A2
FCC_A1
Calculated 22 equilibria
Phase region boundary 13 at: 2.500E-04 5.820E-02
 ** BCC_A2
FCC_A1
Calculated. 30 equilibria
Terminating at known equilibrium
Phase region boundary 14 at: 3.417E-03 3.130E-03
BCC_A2
** CEMENTITE_D011
FCC_A1
Calculated. 14 equilibria
Terminating at known equilibrium
Phase region boundary 15 at: 3.417E-03 3.130E-03
BCC_A2
** CEMENTITE_D011
FCC_A1
Calculated. 17 equilibria
Terminating at known equilibrium
Phase region boundary 16 at: 6.583E-03 6.081E-03
BCC_A2
** CEMENTITE_D011
FCC_A1
Calculated. 27 equilibria
Terminating at known equilibrium
Phase region boundary 17 at: 6.583E-03 6.081E-03
BCC_A2
** CEMENTITE_D011
FCC_A1
Calculated. 5 equilibria
Terminating at known equilibrium
Phase region boundary 18 at: 6.969E-03 2.500E-03
BCC_A2
CEMENTITE_D011
** FCC_A1
Calculated. 29 equilibria
Terminating at known equilibrium
Phase region boundary 19 at: 6.969E-03 2.500E-03
BCC_A2
CEMENTITE_D011
** FCC_A1
Calculated.. 14 equilibria
Terminating at known equilibrium
Terminating at axis limit.
Phase region boundary 20 at: 9.750E-03 3.142E-03
BCC_A2
CEMENTITE_D011
** FCC_A1
Calculated. 40 equilibria
Terminating at known equilibrium
Phase region boundary 21 at: 9.750E-03 3.142E-03
BCC_A2
CEMENTITE_D011
** FCC_A1
Calculated.. 3 equilibria
Terminating at known equilibrium
Terminating at axis limit.
Phase region boundary 22 at: 4.029E-03 3.417E-02
** BCC_A2
FCC_A1
Calculated. 22 equilibria
Terminating at known equilibrium
Phase region boundary 23 at: 4.029E-03 3.417E-02
** BCC_A2
FCC_A1
Calculated 36 equilibria
Phase region boundary 24 at: 7.086E-03 3.417E-02
** CEMENTITE_D011
FCC_A1
Calculated. 12 equilibria
Terminating at known equilibrium
Phase region boundary 25 at: 7.086E-03 3.417E-02
** CEMENTITE_D011
FCC_A1
Calculated.. 28 equilibria
Terminating at known equilibrium
Terminating at axis limit.
Phase region boundary 26 at: 6.838E-03 6.583E-02
** CEMENTITE_D011
FCC_A1
Calculated. 25 equilibria
Terminating at known equilibrium
Phase region boundary 27 at: 6.838E-03 6.583E-02
** CEMENTITE_D011
FCC_A1
Calculated.. 15 equilibria
Terminating at known equilibrium
Terminating at axis limit.
Phase region boundary 28 at: 6.838E-03 6.583E-02
** CEMENTITE_D011
FCC_A1
Calculated. 25 equilibria
Terminating at known equilibrium
Phase region boundary 29 at: 6.838E-03 6.583E-02
** CEMENTITE_D011
FCC_A1
Calculated.. 15 equilibria
Terminating at known equilibrium
Terminating at axis limit.
Phase region boundary 30 at: 6.634E-03 9.750E-02
** CEMENTITE_D011
FCC_A1
 Calculated. 38 equilibria
Terminating at known equilibrium
Phase region boundary 31 at: 6.634E-03 9.750E-02
** CEMENTITE_D011
FCC_A1
Calculated.. 3 equilibria
Terminating at known equilibrium
Terminating at axis limit.
Phase region boundary 32 at: 2.500E-04 5.820E-02
** BCC_A2
FCC_A1
Calculated 4 equilibria
Phase region boundary 33 at: 2.500E-04 5.820E-02
** BCC_A2
FCC_A1
Calculated. 30 equilibria
Terminating at known equilibrium
Phase region boundary 34 at: 3.417E-03 3.851E-02
** BCC_A2
FCC_A1
Calculated 26 equilibria
Phase region boundary 35 at: 3.417E-03 3.851E-02
** BCC_A2
FCC_A1
Calculated. 17 equilibria
Terminating at known equilibrium
Phase region boundary 36 at: 6.583E-03 1.378E-02
** BCC_A2
FCC_A1
Calculated 38 equilibria
Phase region boundary 37 at: 6.583E-03 1.378E-02
** BCC_A2
FCC_A1
Calculated. 5 equilibria
Terminating at known equilibrium
Phase region boundary 38 at: 6.634E-03 9.750E-02
** CEMENTITE_D011
FCC_A1
Calculated. 38 equilibria
Terminating at known equilibrium
Phase region boundary 39 at: 6.634E-03 9.750E-02
** CEMENTITE_D011
FCC_A1
Calculated.. 3 equilibria
Terminating at known equilibrium
Terminating at axis limit.
Phase region boundary 40 at: 9.750E-03 7.763E-03
** BCC_A2
CEMENTITE_D011
FCC_A1
Calculated. 11 equilibria
Terminating at known equilibrium
Phase region boundary 41 at: 9.750E-03 7.763E-03
** BCC_A2
CEMENTITE_D011
FCC_A1
Calculated.. 3 equilibria
Terminating at known equilibrium
Terminating at axis limit.
*** BUFFER SAVED ON FILE: c:\jenkins\workspace\dev_pipeline\generate_console_examples\examples\tcex23\tcex23d.POLY3
CPU time for mapping 10 seconds
POLY: post
POLY-3 POSTPROCESSOR VERSION 3.2
Setting automatic diagram axes
POST:
POST:
POST: set-title example 23l
POST:
POST:
POST: SET_EXP_FILE_FORMAT 5
POST: MAKE c:\jenkins\workspace\dev_pipeline\generate_console_examples/unite/distribution\macroResult.exp Y
... the command in full is MAKE_EXPERIMENTAL_DATAFI
POST: SET_EXP_FILE_FORMAT 10
POST:
POST: plot
... the command in full is PLOT_DIAGRAM
POST:
POST:Hit RETURN to continue
POST: add .001 .03,,,,
... the command in full is ADD_LABEL_TEXT
Automatic labelling not always possible
Using global minimization procedure
Using already calculated grid
Found the set of lowest grid points in 0 s
Calculated POLY solution 0 s, total time 0 s
Stable phases are: BCC_A2+FCC_A1
POST: set-title example 23m
POST:
POST:
POST: SET_EXP_FILE_FORMAT 5
POST: MAKE c:\jenkins\workspace\dev_pipeline\generate_console_examples/unite/distribution\macroResult.exp Y
... the command in full is MAKE_EXPERIMENTAL_DATAFI
POST: SET_EXP_FILE_FORMAT 10
POST:
POST: plot
... the command in full is PLOT_DIAGRAM

POST:
POST:Hit RETURN to continue
POST: back
POLY: @@ Calculate the corresponding paraequilibrium diagram
POLY: @@ where fcc and bcc have the same alloy composition.
POLY:
POLY: read tcex23d
... the command in full is READ_WORKSPACES
POLY: @@ Only one axis is set, the interstitial
POLY: @@ composition must not be an axis
POLY:
POLY: s-a-v 1 w(mn) 0 .1,,,,
... the command in full is SET_AXIS_VARIABLE
POLY: s-a-v 2 none
... the command in full is SET_AXIS_VARIABLE
POLY: save tcex23e y
... the command in full is SAVE_WORKSPACES
POLY: step
... the command in full is STEP_WITH_OPTIONS
Option? /NORMAL/: ?
The following options are available:
NORMAL Stepping with given conditions
INITIAL_EQUILIBRIA An initial equilibrium stored at every step
EVALUATE Specified variables evaluated after each step
SEPARATE_PHASES Each phase calculated separately
T-ZERO T0 line calculation
PARAEQUILIBRIUM Paraequilibrium diagram
MIXED_SCHEIL Scheil with fast diffusing elements
 ONE_PHASE_AT_TIME One phase at a time
Option? /NORMAL/: para

This command calculates a paraequilibrium between two phases.

You must calculate an equilibrium with the overall composition first.
Name of first phase: fcc_a1
Name of second phase: bcc_a2
Fast diffusing component: /C/: c
Fast diffusing component: /NONE/:
Output during stepping is:
axis value, phase amounts, u-fractions of interstitial(s) in phase 1 and 2,
and LNACR value(s) of interstitial(s)
Phase Region from 0.150000E-01 for:
BCC_A2
FCC_A1
1.500000E-02 0.598 0.402 2.298022E-02 5.310923E-04 -1.884317E+00
1.250000E-02 0.541 0.459 2.526500E-02 5.938109E-04 -1.755858E+00
1.000000E-02 0.494 0.506 2.755370E-02 6.585896E-04 -1.635468E+00
7.500000E-03 0.454 0.546 2.984541E-02 7.254514E-04 -1.521908E+00
5.000000E-03 0.420 0.580 3.213933E-02 7.944190E-04 -1.414210E+00
2.500000E-03 0.390 0.610 3.443471E-02 8.655154E-04 -1.311599E+00
2.500000E-09 0.363 0.637 3.673089E-02 9.387636E-04 -1.213448E+00
Phase Region from 0.150000E-01 for:
BCC_A2
FCC_A1
1.500000E-02 0.597 0.403 2.298398E-02 5.312222E-04 -1.883912E+00
1.750000E-02 0.666 0.334 2.070420E-02 4.705375E-04 -2.022034E+00
2.000000E-02 0.751 0.249 1.843022E-02 4.118621E-04 -2.172021E+00
2.250000E-02 0.860 0.140 1.616367E-02 3.551844E-04 -2.336856E+00
2.500000E-02 1.003 -0.003 1.390572E-02 3.004774E-04 -2.520888E+00
2.750000E-02 1.201 -0.201 1.165535E-02 2.476621E-04 -2.730954E+00
3.000000E-02 1.493 -0.493 9.402954E-03 1.964659E-04 -2.979282E+00
3.250000E-02 1.971 -0.971 7.146299E-03 1.468099E-04 -3.287374E+00
3.500000E-02 2.894 -1.894 4.884077E-03 9.864281E-05 -3.701739E+00
3.750000E-02 5.421 -4.421 2.614914E-03 5.191598E-05 -4.360340E+00
4.000000E-02 42.141 -41.141 3.373635E-04 6.583378E-06 -6.442132E+00
*** Buffer savend on file c:\jenkins\WORKSP~1\DEV_PI~1\GENERA~1\examples\tcex23\tcex23e.POLY3
*** ERROR 3 IN NS01AD: Numerical error
POLY:
POLY: post
POLY-3 POSTPROCESSOR VERSION 3.2
Setting automatic diagram axes
POST:
POST:
POST: s-t-s 3
... the command in full is SET_TIELINE_STATUS
POST: set-title example 23n
POST:
POST:
POST: SET_EXP_FILE_FORMAT 5
POST: MAKE c:\jenkins\workspace\dev_pipeline\generate_console_examples/unite/distribution\macroResult.exp Y
... the command in full is MAKE_EXPERIMENTAL_DATAFI
POST: SET_EXP_FILE_FORMAT 10
POST:
POST: plot
... the command in full is PLOT_DIAGRAM

POST:
POST:Hit RETURN to continue
POST: s-d-a x w(*,c)
... the command in full is SET_DIAGRAM_AXIS
COLUMN NUMBER /*/:
POST:
POST: set-title example 23o
POST:
POST:
POST: SET_EXP_FILE_FORMAT 5
POST: MAKE c:\jenkins\workspace\dev_pipeline\generate_console_examples/unite/distribution\macroResult.exp Y
... the command in full is MAKE_EXPERIMENTAL_DATAFI
POST: SET_EXP_FILE_FORMAT 10
POST:
POST: plot
... the command in full is PLOT_DIAGRAM
POST:
POST: make tcex23e y
... the command in full is MAKE_EXPERIMENTAL_DATAFI
POST:Hit RETURN to continue
POST: back
POLY: @@ Now overlay the two diagrams
POLY: read tcex23d
... the command in full is READ_WORKSPACES
POLY: post
POLY-3 POSTPROCESSOR VERSION 3.2
Setting automatic diagram axes
POST:
POST:
POST: set-title example 23p
POST:
POST:
POST: SET_EXP_FILE_FORMAT 5
POST: MAKE c:\jenkins\workspace\dev_pipeline\generate_console_examples/unite/distribution\macroResult.exp Y
... the command in full is MAKE_EXPERIMENTAL_DATAFI
POST: SET_EXP_FILE_FORMAT 10
POST:
POST: plot
... the command in full is PLOT_DIAGRAM

POST:
POST:Hit RETURN to continue
POST: a-e-d y tcex23e
... the command in full is APPEND_EXPERIMENTAL_DATA
PROLOGUE NUMBER: /0/: 0
DATASET NUMBER(s): /-1/: 1
POST: set-title example 23q
POST:
POST:
POST: SET_EXP_FILE_FORMAT 5
POST: MAKE c:\jenkins\workspace\dev_pipeline\generate_console_examples/unite/distribution\macroResult.exp Y
... the command in full is MAKE_EXPERIMENTAL_DATAFI
POST: SET_EXP_FILE_FORMAT 10
POST:
POST: plot
... the command in full is PLOT_DIAGRAM
POST:
POST: set-inter
... the command in full is SET_INTERACTIVE_MODE
POST:
tcex24

SYS:About

Thermo-Calc / DICTRA is software package for calculation of phase diagrams,

simulation of phase transformation kinetics and much more.

Copyright Foundation for Computational Thermodynamics,

Stockholm, Sweden

Software running on Windows 64-bit wordlength

Compiler: unknown compiler
License library version: 9.7.0.0036
Linked: Tue Oct 15 12:24:46 2024

SYS:SYS:MACRO
SYS: set-echo
SYS:
SYS: @@ Simulation of the silicon arc furnace using the REACTOR module
SYS:
SYS: @@ This is a simple reactor model with output of gases at the top
SYS: @@ and output of condensed phases at the bottom. The gas phase
SYS: @@ from one segment flows to higher segments, 80% reacts in the
SYS: @@ first above, 15% in the second above and 5 % in the third
SYS: @@ above. The condensed phases flow downwards and all of it goes
SYS: @@ to the next lowest segment.
SYS:
SYS: @@ Heat can be added at any module. The only way to specify the
SYS: @@ initial state of the reactants added to the reactor is to
SYS: @@ specify the heat content.
SYS:
SYS: @@ Note that a SSUB database license is required to run
SYS: @@ the example.
SYS:
SYS: @@ First fetch data
SYS: GO DAT
15:06:55,953 [Thread-0] INFO LicenseManager: Initializing user: [email protected]
15:06:55,971 [Thread-0] INFO LicenseController: Running License Spring in DEV environment.
15:06:57,374 [Thread-0] INFO LicenseManager: There is an activated standalone license for [email protected] for TC-
Application
THERMODYNAMIC DATABASE module
Database folder:
C:\jenkins\workspace\dev_pipeline\generate_console_examples\databases\data
Current database: Steels/Fe-Alloys v11.0

VA /- DEFINED
DICTRA_FCC_A1 REJECTED
TDB_TCFE11: SW SSUB6
Current database: SGTE Substances v6.0

VA DEFINED

*** WARNING: This database cannot be used with GES6, temporarily reverting to G
ES5

TDB_SSUB6:
TDB_SSUB6: @@ Define-species means that data for just these species is
TDB_SSUB6: @@ retrieved. Define-system means that data for all
TDB_SSUB6: @@ combinations of the elements would be retrieved and this
TDB_SSUB6: @@ is not necessary.
TDB_SSUB6:
TDB_SSUB6: DEF-SPECIES C C1O1 C1O2 C1SI1 C2 C3 N1O1 N2 N4SI3
C C1O1 C1O2
C1SI1 C2 C3
N1O1 N2 N4SI3
DEFINED
TDB_SSUB6: DEF-SP O O2 SI O1SI1 O2SI1
O O2 SI
O1SI1 O2SI1 DEFINED
TDB_SSUB6: GET
REINITIATING GES .....
ELEMENTS .....
SPECIES ......
PHASES .......
PARAMETERS ...
FUNCTIONS ....

Use the command LIST_REFERENCES to see the list of references for assessed data
-OK-
TDB_SSUB6: GO G
GIBBS ENERGY SYSTEM
GES5: CH-ST EL Y VA
ELEMENT VA SUSPENDED
SPECIES VA SUSPENDED
GES5: L-ST
GAS CONSTANT IN USER ENERGY UNITS: 8.31451000E+00
1 BAR IN USER PRESSURE UNITS: 1.00000000E+05
CURRENT VALUE OF TEMPERATURE (KELVIN): 298.15
CURRENT VALUE OF PRESSURE (PASCAL): 1.00000000E+05
CURRENT NUMBER OF ELEMENT 4

ELEMENT STABLE ELEMENT REFERENCE MASS H298-H0 S298

-1 /- ELECTRON_GAS 0.0000E+00 0.0000E+00 0.0000E+00 E0000000
0 VA VACUUM 0.0000E+00 0.0000E+00 0.0000E+00 E0000000
1 C GRAPHITE 1.2011E+01 1.0540E+03 5.7400E+00 08000000
2 N 1/2_MOLE_N2(GAS) 1.4007E+01 4.3350E+03 9.5751E+01 08000000
3 O 1/2_MOLE_O2(GAS) 1.5999E+01 4.3410E+03 1.0252E+02 08000000
4 SI DIAMOND_A4 2.8085E+01 3.2175E+03 1.8820E+01 08000000

CURRENT NUMBER OF PHASE 17

PHASE STATUS SUBLATTICES
1 GAS 88200000 1
2 BETA_QUARTZ 82200000 1
3 C1SI1_ALPHA 82200000 1
4 C1SI1_BETA 82200000 1
5 CRISTOBALITE 82200000 1
6 C_L 82200000 1
7 C_S 82200000 1
8 DIAMOND 82200000 1
 9 N4SI3_S 82200000 1
10 O2SI1_L 82200000 1
11 O2SI1_QUARTZ 82200000 1
12 O2SI1_QUARTZ_S2 82200000 1
13 SI_L 82200000 1
14 SI_S 82200000 1
15 TRIDYMITE 82200000 1
16 TRIDYMITE_S2 82200000 1
17 TRIDYMITE_S3 82200000 1
CURRENT NUMBER OF SPECIES 15
SPECIES STOICHIOMETRY
1 C 80800000 C
2 C1O1 00000000 C1O1
3 C1O2 00000000 C1O2
4 C1SI1 00000000 C1SI1
5 C2 00000000 C2
6 C3 00000000 C3
7 N 80800000 N
8 N1O1 00000000 N1O1
9 N2 00000000 N2
10 N4SI3 00000000 N4SI3
11 O 80800000 O
12 O1SI1 00000000 O1SI1
13 O2 00000000 O2
14 O2SI1 00000000 O2SI1
15 SI 80800000 SI
16 VA D1800000 VA
GES5: GO R

Thermo-Calc REACTOR version 1.0

REACTOR: ?
AMEND_INPUT CREATE_STAGE_BOXES LIST_RECORDS
AMEND_RECORD EQUILIBRATE MACRO-FILE-OPEN
BACK EXECUTE_POLY3_COMMAND READ_WORKSPACE
CHANGE_SURROUNDINGS EXIT SAVE_WORKSPACE
CONTINUE_SIMULATION GOTO_MODULE SET_INTERACTIVE
CREATE_DIVIDERS HELP SHOW_PROBE
CREATE_PIPES INFORMATION START_SIMULATION
CREATE_PROBE LIST_DESIGN
REACTOR: @@ Create a reactor with 4 segments which is heat controlled.
REACTOR: @@ At the top segment 1 mole of quartz (SiO2) and 1.8 mole of
REACTOR: @@ graphite (C) is added. A small amount of N is also added to
REACTOR: @@ simplify calculations. The reactants have room temperature.
REACTOR: @@ In the other three segments only heat is added.
REACTOR:
REACTOR: @@ A guess of the initial temperature in each segment must be
REACTOR: @@ provided.
REACTOR:
REACTOR: CREATE_STAGE
NUMBER OF STAGE BOXES /4/: 4
YOU MUST FIRST DEFINE FEED FROM SURROUNDINGS!
GIVE FEED TO SYSTEM: N(C)=1.8
Input temperature /298.15/:
GIVE FEED TO SYSTEM: N(O2SI1)=1
Input temperature /298.15/:
GIVE FEED TO SYSTEM: H=876000
GIVE FEED TO SYSTEM: N(N2)=4e-4
Input temperature /298.15/:
GIVE FEED TO SYSTEM:

GIVE FOR STAGE BOX 1

NAME: /SEGMENT_1/:
TYPE OF BOX /EQUILIBRIUM/: EQUILIBRIUM
Is the stage heat controlled? /Y/: Y
Initial guess of temperature? /1000/: 1750
Give initial amount:
Each phase may have a separate output, give these
Phase name /REST/: gas
Phase name /REST/: REST

GIVE FOR STAGE BOX 2

NAME: /SEGMENT_2/:
TYPE OF BOX /EQUILIBRIUM/: EQUILIBRIUM
Is the stage heat controlled? /Y/: Y
Initial guess of temperature? /1000/: 1900
Give initial amount:
Each phase may have a separate output, give these
Phase name /REST/: gas
Phase name /REST/: REST

GIVE FOR STAGE BOX 3

NAME: /SEGMENT_3/:
TYPE OF BOX /EQUILIBRIUM/: EQUILIBRIUM
Is the stage heat controlled? /Y/: Y
Initial guess of temperature? /1000/: 2050
Give initial amount:
Each phase may have a separate output, give these
Phase name /REST/: gas
Phase name /REST/: REST

GIVE FOR STAGE BOX 4

NAME: /SEGMENT_4/:
TYPE OF BOX /EQUILIBRIUM/: EQUILIBRIUM
Is the stage heat controlled? /Y/: Y
Initial guess of temperature? /1000/: 2200
Give initial amount:
Each phase may have a separate output, give these
Phase name /REST/: gas
Phase name /REST/: REST
REACTOR: l-r

Number: 0 name: SURROUNDINGS stage box at: 23,

Feed of C with 1.8000E+00 mol to record: -1
Feed of O2SI1 with 1.0000E+00 mol to record: -1
Feed of heat 8.7600E+05 J to record: -1
Feed of N2 with 4.0000E-04 mol to record: -1
Number: 1 name: SEGMENT_1 stage box at: 72, H controlled
Output for phase GAS to record: -1
Output for phase REST to record: -1
 Number: 2 name: SEGMENT_2 stage box at: 114, H controlled
Output for phase GAS to record: -1
Output for phase REST to record: -1
Number: 3 name: SEGMENT_3 stage box at: 156, H controlled
Output for phase GAS to record: -1
Output for phase REST to record: -1
Number: 4 name: SEGMENT_4 stage box at: 198, H controlled
Output for phase GAS to record: -1
Output for phase REST to record: -1
REACTOR: @@ Create dividers, one for distributing the gas from segment
REACTOR: @@ 2 to 4, one for splitting the heat feed, and one for splitting
REACTOR: @@ the feed on N2
REACTOR:
REACTOR: create-div
Number of dividers /4/: 5
Number of outputs for divider 1: /3/: 2
Percent of input to output 1: /100/: 80
Number of outputs for divider 2: /3/: 3
Percent of input to output 1: /100/: 80 15
Number of outputs for divider 3: /3/: 3
Percent of input to output 1: /100/: 80 15
Number of outputs for divider 4: /3/: 3
Percent of input to output 1: /100/: 85 10
Number of outputs for divider 5: /3/: 4
Percent of input to output 1: /100/: 25 25 25
REACTOR: l-r

Number: 0 name: SURROUNDINGS stage box at: 23,

Feed of C with 1.8000E+00 mol to record: -1
Feed of O2SI1 with 1.0000E+00 mol to record: -1
Feed of heat 8.7600E+05 J to record: -1
Feed of N2 with 4.0000E-04 mol to record: -1
Number: 1 name: SEGMENT_1 stage box at: 72, H controlled
Output for phase GAS to record: -1
Output for phase REST to record: -1
Number: 2 name: SEGMENT_2 stage box at: 114, H controlled
Output for phase GAS to record: -1
Output for phase REST to record: -1
Number: 3 name: SEGMENT_3 stage box at: 156, H controlled
Output for phase GAS to record: -1
Output for phase REST to record: -1
Number: 4 name: SEGMENT_4 stage box at: 198, H controlled
Output for phase GAS to record: -1
Output for phase REST to record: -1
Number: 5 name: DIVIDER_5 divider at: 240
80 % of input to record: -1
20 % of input to record: -1
Number: 6 name: DIVIDER_6 divider at: 268
80 % of input to record: -1
15 % of input to record: -1
5 % of input to record: -1
Number: 7 name: DIVIDER_7 divider at: 301
80 % of input to record: -1
15 % of input to record: -1
5 % of input to record: -1
Number: 8 name: DIVIDER_8 divider at: 334
85 % of input to record: -1
10 % of input to record: -1
5 % of input to record: -1
Number: 9 name: DIVIDER_9 divider at: 367
25 % of input to record: -1
25 % of input to record: -1
25 % of input to record: -1
25 % of input to record: -1
REACTOR: @@ Finally create the pipes between the segments first for the feed
REACTOR: c-pipe 0 1 1 8 9
Feed of C
Feed of O2SI1
Feed of heat
Input set to this divider
Feed of N2
Input set to this divider
NO MORE OUTPUT RECORDS
REACTOR: @@ All solid phases are assumed to go down one segment
REACTOR: @@ The gas phase is assumed to go up, 80% to the next segment,
REACTOR: @@ 15% to the second next and 5% to the third segment above.
REACTOR: @@ Output from stage boxes
REACTOR:
REACTOR: c-pipe 1 0 2
Output record for phase GAS
Output record for phase REST
NO MORE OUTPUT RECORDS
REACTOR: c-pipe 2 5 3
Output record for phase GAS
Input set to this divider
Output record for phase REST
NO MORE OUTPUT RECORDS
REACTOR: c-pipe 3 6 4
Output record for phase GAS
Input set to this divider
Output record for phase REST
NO MORE OUTPUT RECORDS
REACTOR: c-pipe 4 7 0
Output record for phase GAS
Input set to this divider
Output record for phase REST
NO MORE OUTPUT RECORDS
REACTOR: @@ Output from dividers
REACTOR: c-pipe 5 1 0
Output record for 80 % of input
Output record for 20 % of input
NO MORE OUTPUT RECORDS
REACTOR: c-pipe 6 2 1 0
Output record for 80 % of input
Output record for 15 % of input
Output record for 5 % of input
NO MORE OUTPUT RECORDS
REACTOR: c-pipe 7 3 2 1
Output record for 80 % of input
Output record for 15 % of input
Output record for 5 % of input
NO MORE OUTPUT RECORDS
REACTOR: c-pipe 8 4 3 2
Output record for 85 % of input
Output record for 10 % of input
Output record for 5 % of input
NO MORE OUTPUT RECORDS
REACTOR: c-pipe 9 1 2 3 4
Output record for 25 % of input
Output record for 25 % of input
Output record for 25 % of input
Output record for 25 % of input
NO MORE OUTPUT RECORDS
REACTOR: l-r

Number: 0 name: SURROUNDINGS stage box at: 23,

Feed of C with 1.8000E+00 mol to record: 1
Feed of O2SI1 with 1.0000E+00 mol to record: 1
Feed of heat 8.7600E+05 J to record: 8
Feed of N2 with 4.0000E-04 mol to record: 9
Number: 1 name: SEGMENT_1 stage box at: 72, H controlled
Output for phase GAS to record: 0
Output for phase REST to record: 2
Number: 2 name: SEGMENT_2 stage box at: 114, H controlled
Output for phase GAS to record: 5
Output for phase REST to record: 3
Number: 3 name: SEGMENT_3 stage box at: 156, H controlled
Output for phase GAS to record: 6
Output for phase REST to record: 4
Number: 4 name: SEGMENT_4 stage box at: 198, H controlled
Output for phase GAS to record: 7
Output for phase REST to record: 0
Number: 5 name: DIVIDER_5 divider at: 240
80 % of input to record: 1
20 % of input to record: 0
Number: 6 name: DIVIDER_6 divider at: 268
80 % of input to record: 2
15 % of input to record: 1
5 % of input to record: 0
Number: 7 name: DIVIDER_7 divider at: 301
80 % of input to record: 3
15 % of input to record: 2
5 % of input to record: 1
Number: 8 name: DIVIDER_8 divider at: 334
85 % of input to record: 4
10 % of input to record: 3
5 % of input to record: 2
Number: 9 name: DIVIDER_9 divider at: 367
25 % of input to record: 1
25 % of input to record: 2
25 % of input to record: 3
25 % of input to record: 4
REACTOR: save tcex24 y
REACTOR: @@ Now start the process
REACTOR: read tcex24
REACTOR:
REACTOR: @@ The output for each iteration consists of the conditions set in
REACTOR: @@ each segment, and you can also select some state variables,
REACTOR: @@ in this case NP($) meaning moles of stable phases.
REACTOR: @@ After each loop the temperatures in all segments are listed
REACTOR:
REACTOR: @@ We want to achive a reactor where only Si<L> leaves at the bottom.
REACTOR: START
Max number of loops: /10/: 50
OUTPUT TO SCREEN OR FILE /SCREEN/:
Output conditions? /Y/:
Output variables: /T BP($)/: T BP($)
>>> DATA AT ITERATION 1 FROM STAGE 1
T=1750, P=100000, N(C)=1.8, N(N)=2E-4, N(O)=2, N(SI)=1
DEGREES OF FREEDOM 0
T= 1.750000E+03
BP(GAS)=8.3899239E-3, BP(C1SI1_BETA)=3.9560636E-3,
BP(CRISTOBALITE)=60.077021, BP(C_S)=21.616235
>>> DATA AT ITERATION 1 FROM STAGE 2
T=1900, P=100000, N(C)=1.799801831, N(N)=2E-4, N(O)=1.999800965,
N(SI)=0.9999991472
DEGREES OF FREEDOM 0
T= 1.900000E+03
BP(GAS)=35.781375, BP(C1SI1_BETA)=23.515817, BP(CRISTOBALITE)=22.402821
>>> DATA AT ITERATION 1 FROM STAGE 3
T=2050, P=100000, N(C)=0.5864878616, N(N)=2E-4, N(O)=0.7457290951,
N(SI)=0.9593524091
DEGREES OF FREEDOM 0
T= 2.050000E+03
BP(GAS)=1.1001909E-2, BP(C1SI1_BETA)=23.51327, BP(O2SI1_L)=22.396537,
BP(SI_L)=6.3106228E-4
>>> DATA AT ITERATION 1 FROM STAGE 4
T=2200, P=100000, N(C)=0.5864243231, N(N)=2E-4, N(O)=0.74551992,
N(SI)=0.9592067528
DEGREES OF FREEDOM 0
T= 2.200000E+03
BP(GAS)=27.369406, BP(C1SI1_BETA)=9.7781171, BP(SI_L)=8.7657159
================================
>>> DATA AT ITERATION 2 FROM STAGE 1
H=-969231.6342, P=100000, N(C)=2.78778854, N(N)=4E-4, N(O)=3.040564868,
N(SI)=1.052700505
DEGREES OF FREEDOM 0
T= 1.098651E+03
 BP(GAS)=25.395955, BP(BETA_QUARTZ)=63.249404, BP(C_S)=23.055463
>>> DATA AT ITERATION 2 FROM STAGE 2
H=-837416.4876, P=100000, N(C)=1.970963345, N(N)=3.9E-4, N(O)=2.217396337,
N(SI)=1.113300827
DEGREES OF FREEDOM 0
T= 1.764644E+03
BP(GAS)=2.577188E-2, BP(C1SI1_BETA)=0.19891753, BP(CRISTOBALITE)=66.592185,
BP(C_S)=23.605007
>>> DATA AT ITERATION 2 FROM STAGE 3
H=-772456.8487, P=100000, N(C)=2.24428875, N(N)=3.6E-4, N(O)=2.813089043,
N(SI)=1.435877836
DEGREES OF FREEDOM 0
T= 1.785830E+03
BP(GAS)=28.121362, BP(C1SI1_BETA)=21.054185, BP(CRISTOBALITE)=54.435284,
BP(C_S)=8.6836041
>>> DATA AT ITERATION 2 FROM STAGE 4
H=33660.30353, P=100000, N(C)=1.248065358, N(N)=2E-4, N(O)=1.81200286,
N(SI)=1.431095835
DEGREES OF FREEDOM 0
T= 2.447572E+03
BP(GAS)=60.210327, BP(C1SI1_BETA)=0.55847791, BP(SI_L)=23.40707
================================
>>> DATA AT ITERATION 3 FROM STAGE 1
H=-922751.4701, P=100000, N(C)=2.0117163, N(N)=5.76E-4, N(O)=2.241341655,
N(SI)=1.029906423
DEGREES OF FREEDOM 0
T= 8.124883E+02
BP(GAS)=4.0693569, BP(C_S)=23.005715, BP(O2SI1_QUARTZ)=61.879868
>>> DATA AT ITERATION 3 FROM STAGE 2
H=-903970.2074, P=100000, N(C)=2.897486387, N(N)=5.18E-4, N(O)=3.132482222,
N(SI)=1.121291614
DEGREES OF FREEDOM 0
T= 1.746338E+03
BP(GAS)=25.042951, BP(CRISTOBALITE)=67.278274, BP(C_S)=24.095798
>>> DATA AT ITERATION 3 FROM STAGE 3
H=-804917.2892, P=100000, N(C)=2.993453646, N(N)=3.6E-4, N(O)=3.689113434,
N(SI)=1.586740052
DEGREES OF FREEDOM 0
T= 1.785838E+03
BP(GAS)=55.589669, BP(C1SI1_BETA)=28.960504, BP(CRISTOBALITE)=51.37138,
BP(C_S)=3.6235819
>>> DATA AT ITERATION 3 FROM STAGE 4
H=61307.14134, P=100000, N(C)=1.023967749, N(N)=2E-4, N(O)=1.710013801,
N(SI)=1.577286039
DEGREES OF FREEDOM 0
T= 2.594647E+03
BP(GAS)=59.391022, BP(SI_L)=24.567245
================================
>>> DATA AT ITERATION 4 FROM STAGE 1
H=-975672.9939, P=100000, N(C)=2.859695041, N(N)=6.784E-4, N(O)=3.096742495,
N(SI)=1.037773931
DEGREES OF FREEDOM 0
T= 1.067994E+03
BP(GAS)=27.303365, BP(BETA_QUARTZ)=62.352571, BP(C_S)=23.392027
>>> DATA AT ITERATION 4 FROM STAGE 2
H=-926156.1414, P=100000, N(C)=3.676734223, N(N)=5.18E-4, N(O)=3.915329638,
N(SI)=1.150718129
DEGREES OF FREEDOM 0
T= 1.785833E+03
BP(GAS)=48.987037, BP(C1SI1_BETA)=2.2730168, BP(CRISTOBALITE)=65.232008,
BP(C_S)=22.635726
>>> DATA AT ITERATION 4 FROM STAGE 3
H=-759974.2137, P=100000, N(C)=2.760446538, N(N)=3.6E-4, N(O)=3.539407543,
N(SI)=1.704419552
DEGREES OF FREEDOM 0
T= 1.856422E+03
BP(GAS)=54.420155, BP(C1SI1_BETA)=34.739066, BP(CRISTOBALITE)=48.49715
>>> DATA AT ITERATION 4 FROM STAGE 4
H=97718.12714, P=100000, N(C)=0.8663972903, N(N)=2E-4, N(O)=1.614338496,
N(SI)=1.673566538
DEGREES OF FREEDOM 0
T= 2.773504E+03
BP(GAS)=58.669424, BP(SI_L)=24.569593
================================
>>> DATA AT ITERATION 5 FROM STAGE 1
H=-1013577.447, P=100000, N(C)=3.515796759, N(N)=6.784E-4, N(O)=3.764623791,
N(SI)=1.051229202
DEGREES OF FREEDOM 0
T= 1.163508E+03
BP(GAS)=45.980219, BP(C_S)=22.850503, BP(TRIDYMITE_S3)=63.161004
>>> DATA AT ITERATION 5 FROM STAGE 2
H=-913270.2242, P=100000, N(C)=3.547663608, N(N)=5.18E-4, N(O)=3.884664417,
N(SI)=1.195722136
DEGREES OF FREEDOM 0
T= 1.785833E+03
BP(GAS)=49.603255, BP(C1SI1_BETA)=5.1279351, BP(CRISTOBALITE)=63.651652,
BP(C_S)=19.968003
>>> DATA AT ITERATION 5 FROM STAGE 3
H=-720022.7638, P=100000, N(C)=2.483485607, N(N)=3.6E-4, N(O)=3.410261547,
N(SI)=1.826276265
DEGREES OF FREEDOM 0
T= 1.974923E+03
BP(GAS)=54.111761, BP(C1SI1_BETA)=33.932787, BP(CRISTOBALITE)=47.641383
>>> DATA AT ITERATION 5 FROM STAGE 4
H=121546.0298, P=100000, N(C)=0.8462885866, N(N)=2E-4, N(O)=1.585852335,
N(SI)=1.639214754
DEGREES OF FREEDOM 0
T= 2.880121E+03
BP(GAS)=58.994116, BP(SI_L)=22.582856
================================
>>> DATA AT ITERATION 6 FROM STAGE 1
H=-1010753.26, P=100000, N(C)=3.493730649, N(N)=6.784E-4, N(O)=3.765652932,
N(SI)=1.076563744
DEGREES OF FREEDOM 0
T= 1.245814E+03
BP(GAS)=44.984991, BP(C_S)=22.786504, BP(TRIDYMITE_S3)=64.683179
>>> DATA AT ITERATION 6 FROM STAGE 2
H=-907819.023, P=100000, N(C)=3.333837235, N(N)=5.18E-4, N(O)=3.850532707,
N(SI)=1.351481729
DEGREES OF FREEDOM 0
T= 1.785834E+03
BP(GAS)=49.986926, BP(C1SI1_BETA)=12.328797, BP(CRISTOBALITE)=62.215897,
BP(C_S)=15.079392
>>> DATA AT ITERATION 6 FROM STAGE 3
H=-689981.5718, P=100000, N(C)=2.239977958, N(N)=3.6E-4, N(O)=3.339680235,
N(SI)=2.011081293
 DEGREES OF FREEDOM 0
T= 2.024859E+03
BP(GAS)=55.901309, BP(C1SI1_BETA)=33.947223, BP(O2SI1_L)=46.973648
>>> DATA AT ITERATION 6 FROM STAGE 4
H=142731.8765, P=100000, N(C)=0.8466486062, N(N)=2E-4, N(O)=1.563625259,
N(SI)=1.628461236
DEGREES OF FREEDOM 0
T= 2.939413E+03
BP(GAS)=59.078725, BP(SI_L)=21.844947
================================
>>> DATA AT ITERATION 7 FROM STAGE 1
H=-1008944.095, P=100000, N(C)=3.46804395, N(N)=6.784E-4, N(O)=3.768216982,
N(SI)=1.106725762
DEGREES OF FREEDOM 0
T= 1.360090E+03
BP(GAS)=43.509998, BP(C_S)=23.028873, BP(TRIDYMITE_S3)=66.495404
>>> DATA AT ITERATION 7 FROM STAGE 2
H=-908459.8555, P=100000, N(C)=3.158976016, N(N)=5.18E-4, N(O)=3.868839284,
N(SI)=1.540418671
DEGREES OF FREEDOM 0
T= 1.785834E+03
BP(GAS)=51.714964, BP(C1SI1_BETA)=20.759112, BP(CRISTOBALITE)=60.917489,
BP(C_S)=9.7183696
>>> DATA AT ITERATION 7 FROM STAGE 3
H=-668400.808, P=100000, N(C)=2.004176563, N(N)=3.6E-4, N(O)=3.278678077,
N(SI)=2.212140802
DEGREES OF FREEDOM 0
T= 2.054719E+03
BP(GAS)=58.391066, BP(C1SI1_BETA)=34.178134, BP(O2SI1_L)=46.091552
>>> DATA AT ITERATION 7 FROM STAGE 4
H=157520.1683, P=100000, N(C)=0.8524075681, N(N)=2E-4, N(O)=1.534262668,
N(SI)=1.619538902
DEGREES OF FREEDOM 0
T= 2.970399E+03
BP(GAS)=58.350803, BP(SI_L)=21.921684
================================
>>> DATA AT ITERATION 8 FROM STAGE 1
H=-1010260.225, P=100000, N(C)=3.481080397, N(N)=6.784E-4, N(O)=3.811224576,
N(SI)=1.13787544
DEGREES OF FREEDOM 0
T= 1.482989E+03
BP(GAS)=43.00392, BP(C_S)=23.382925, BP(TRIDYMITE_S3)=68.366928
>>> DATA AT ITERATION 8 FROM STAGE 2
H=-910878.3262, P=100000, N(C)=2.996068823, N(N)=5.18E-4, N(O)=3.901421207,
N(SI)=1.737804929
DEGREES OF FREEDOM 0
T= 1.785834E+03
BP(GAS)=53.79187, BP(C1SI1_BETA)=29.488666, BP(CRISTOBALITE)=59.674773,
BP(C_S)=4.2628191
>>> DATA AT ITERATION 8 FROM STAGE 3
H=-655233.0639, P=100000, N(C)=1.772287207, N(N)=3.6E-4, N(O)=3.213821369,
N(SI)=2.399850081
DEGREES OF FREEDOM 0
T= 2.072919E+03
BP(GAS)=59.871555, BP(C1SI1_BETA)=34.480045, BP(O2SI1_L)=45.758102
>>> DATA AT ITERATION 8 FROM STAGE 4
H=163921.1291, P=100000, N(C)=0.8599372658, N(N)=2E-4, N(O)=1.523163024,
N(SI)=1.621518778
DEGREES OF FREEDOM 0
T= 2.980408E+03
BP(GAS)=57.971017, BP(SI_L)=22.269931
================================
>>> DATA AT ITERATION 9 FROM STAGE 1
H=-1012646.882, P=100000, N(C)=3.504415491, N(N)=6.784E-4, N(O)=3.861764881,
N(SI)=1.165496461
DEGREES OF FREEDOM 0
T= 1.587698E+03
BP(GAS)=42.882393, BP(C_S)=23.711015, BP(TRIDYMITE_S3)=70.024973
>>> DATA AT ITERATION 9 FROM STAGE 2
H=-913275.5538, P=100000, N(C)=2.832978894, N(N)=5.18E-4, N(O)=3.911942433,
N(SI)=1.912421384
DEGREES OF FREEDOM 0
T= 1.813659E+03
BP(GAS)=54.528551, BP(C1SI1_BETA)=36.500134, BP(CRISTOBALITE)=59.303002
>>> DATA AT ITERATION 9 FROM STAGE 3
H=-654500.824, P=100000, N(C)=1.598268403, N(N)=3.6E-4, N(O)=3.192566391,
N(SI)=2.560193586
DEGREES OF FREEDOM 0
T= 2.082775E+03
BP(GAS)=61.270691, BP(C1SI1_BETA)=34.761699, BP(O2SI1_L)=46.15036
>>> DATA AT ITERATION 9 FROM STAGE 4
H=160038.1339, P=100000, N(C)=0.8669617675, N(N)=2E-4, N(O)=1.536220242,
N(SI)=1.635071889
DEGREES OF FREEDOM 0
T= 2.968716E+03
BP(GAS)=58.165846, BP(SI_L)=22.749015
================================
>>> DATA AT ITERATION 10 FROM STAGE 1
H=-1011745.987, P=100000, N(C)=3.491172327, N(N)=6.784E-4, N(O)=3.875588104,
N(SI)=1.192089402
DEGREES OF FREEDOM 0
T= 1.688378E+03
BP(GAS)=41.818997, BP(C_S)=24.015589, BP(TRIDYMITE_S3)=71.592751
>>> DATA AT ITERATION 10 FROM STAGE 2
H=-917570.6602, P=100000, N(C)=2.714555853, N(N)=5.18E-4, N(O)=3.938638338,
N(SI)=2.055421453
DEGREES OF FREEDOM 0
T= 1.931654E+03
BP(GAS)=54.443867, BP(C1SI1_BETA)=37.245343, BP(CRISTOBALITE)=61.663362
>>> DATA AT ITERATION 10 FROM STAGE 3
H=-675805.5136, P=100000, N(C)=1.622473611, N(N)=3.6E-4, N(O)=3.281582158,
N(SI)=2.615259999
DEGREES OF FREEDOM 0
T= 2.082796E+03
BP(GAS)=62.678063, BP(C1SI1_BETA)=35.079061, BP(O2SI1_L)=47.68706
>>> DATA AT ITERATION 10 FROM STAGE 4
H=140324.5833, P=100000, N(C)=0.8748768106, N(N)=2E-4, N(O)=1.587372799,
N(SI)=1.66856321
DEGREES OF FREEDOM 0
T= 2.917962E+03
BP(GAS)=59.278418, BP(SI_L)=23.490503
================================
>>> DATA AT ITERATION 11 FROM STAGE 1
H=-1003110.744, P=100000, N(C)=3.384404685, N(N)=6.784E-4, N(O)=3.842325942,
N(SI)=1.263783725
DEGREES OF FREEDOM 0
T= 1.785825E+03
BP(GAS)=40.181412, BP(C1SI1_BETA)=2.0429794, BP(CRISTOBALITE)=72.460051,
BP(C_S)=22.941883
>>> DATA AT ITERATION 11 FROM STAGE 2
H=-922616.7748, P=100000, N(C)=2.690333882, N(N)=5.18E-4, N(O)=4.005471855,
N(SI)=2.139132216
DEGREES OF FREEDOM 0
T= 1.964263E+03
BP(GAS)=56.690324, BP(C1SI1_BETA)=37.355782, BP(CRISTOBALITE)=62.435822
>>> DATA AT ITERATION 11 FROM STAGE 3
H=-699253.182, P=100000, N(C)=1.631560027, N(N)=3.6E-4, N(O)=3.348217307,
N(SI)=2.636542714
DEGREES OF FREEDOM 0
T= 2.082357E+03
BP(GAS)=62.812321, BP(C1SI1_BETA)=34.943937, BP(O2SI1_L)=49.460883
>>> DATA AT ITERATION 11 FROM STAGE 4
H=117365.2245, P=100000, N(C)=0.8715068161, N(N)=2E-4, N(O)=1.646418553,
N(SI)=1.694716093
DEGREES OF FREEDOM 0
T= 2.855981E+03
BP(GAS)=60.986549, BP(SI_L)=23.421073
================================
>>> DATA AT ITERATION 12 FROM STAGE 1
H=-1003449.78, P=100000, N(C)=3.364523565, N(N)=6.784E-4, N(O)=3.87931297,
N(SI)=1.318964316
DEGREES OF FREEDOM 0
T= 1.785826E+03
BP(GAS)=41.745842, BP(C1SI1_BETA)=4.6200248, BP(CRISTOBALITE)=71.897832,
BP(C_S)=21.265337
>>> DATA AT ITERATION 12 FROM STAGE 2
H=-923111.7546, P=100000, N(C)=2.624481182, N(N)=5.18E-4, N(O)=4.001685468,
N(SI)=2.194444339
DEGREES OF FREEDOM 0
T= 1.981583E+03
BP(GAS)=56.956864, BP(C1SI1_BETA)=37.363041, BP(CRISTOBALITE)=62.863929
>>> DATA AT ITERATION 12 FROM STAGE 3
H=-719678.5876, P=100000, N(C)=1.629045063, N(N)=3.6E-4, N(O)=3.409704413,
N(SI)=2.666749029
DEGREES OF FREEDOM 0
T= 2.082497E+03
BP(GAS)=63.219192, BP(C1SI1_BETA)=34.784904, BP(O2SI1_L)=51.014914
>>> DATA AT ITERATION 12 FROM STAGE 4
H=97299.17251, P=100000, N(C)=0.8675405116, N(N)=2E-4, N(O)=1.698148023,
N(SI)=1.716614523
DEGREES OF FREEDOM 0
T= 2.791245E+03
BP(GAS)=62.594967, BP(SI_L)=23.207652
================================
>>> DATA AT ITERATION 13 FROM STAGE 1
H=-1002049.95, P=100000, N(C)=3.311715966, N(N)=6.784E-4, N(O)=3.868933578,
N(SI)=1.360090047
DEGREES OF FREEDOM 0
T= 1.785826E+03
BP(GAS)=41.7826, BP(C1SI1_BETA)=6.5030761, BP(CRISTOBALITE)=71.546701,
BP(C_S)=20.051342
>>> DATA AT ITERATION 13 FROM STAGE 2
H=-924576.1085, P=100000, N(C)=2.570937279, N(N)=5.18E-4, N(O)=4.005562816,
N(SI)=2.246634757
DEGREES OF FREEDOM 0
T= 1.994519E+03
BP(GAS)=57.417428, BP(C1SI1_BETA)=37.390387, BP(CRISTOBALITE)=63.260705
>>> DATA AT ITERATION 13 FROM STAGE 3
H=-737399.6936, P=100000, N(C)=1.626554036, N(N)=3.6E-4, N(O)=3.464295578,
N(SI)=2.697632866
DEGREES OF FREEDOM 0
T= 2.082731E+03
BP(GAS)=63.654312, BP(C1SI1_BETA)=34.710227, BP(O2SI1_L)=52.365328
>>> DATA AT ITERATION 13 FROM STAGE 4
H=79895.16629, P=100000, N(C)=0.865678051, N(N)=2E-4, N(O)=1.743099633,
N(SI)=1.737227868
DEGREES OF FREEDOM 0
T= 2.721648E+03
BP(GAS)=64.038962, BP(SI_L)=23.039395
================================
>>> DATA AT ITERATION 14 FROM STAGE 1
H=-1001186.961, P=100000, N(C)=3.268147822, N(N)=6.784E-4, N(O)=3.865162899,
N(SI)=1.398884524
DEGREES OF FREEDOM 0
T= 1.785826E+03
BP(GAS)=41.977202, BP(C1SI1_BETA)=8.2717562, BP(CRISTOBALITE)=71.225272,
BP(C_S)=18.915409
>>> DATA AT ITERATION 14 FROM STAGE 2
H=-925814.158, P=100000, N(C)=2.519691734, N(N)=5.18E-4, N(O)=4.009317685,
N(SI)=2.297603181
DEGREES OF FREEDOM 0
T= 2.001975E+03
BP(GAS)=56.899727, BP(C1SI1_BETA)=37.678344, BP(O2SI1_L)=64.366461
>>> DATA AT ITERATION 14 FROM STAGE 3
H=-753439.7976, P=100000, N(C)=1.63224575, N(N)=3.6E-4, N(O)=3.537064505,
N(SI)=2.744501855
DEGREES OF FREEDOM 0
T= 2.083146E+03
BP(GAS)=65.078538, BP(C1SI1_BETA)=34.68776, BP(O2SI1_L)=53.512479
>>> DATA AT ITERATION 14 FROM STAGE 4
H=65149.92161, P=100000, N(C)=0.8651177093, N(N)=2E-4, N(O)=1.781285172,
N(SI)=1.755760296
DEGREES OF FREEDOM 0
T= 2.649675E+03
BP(GAS)=65.327667, BP(SI_L)=22.875373
================================
>>> DATA AT ITERATION 15 FROM STAGE 1
H=-999862.6577, P=100000, N(C)=3.222315831, N(N)=6.784E-4, N(O)=3.845817468,
N(SI)=1.424659977
DEGREES OF FREEDOM 0
T= 1.785826E+03
BP(GAS)=41.607103, BP(C1SI1_BETA)=9.4314289, BP(CRISTOBALITE)=71.039976,
BP(C_S)=18.175039
>>> DATA AT ITERATION 15 FROM STAGE 2
H=-928208.0449, P=100000, N(C)=2.491890755, N(N)=5.18E-4, N(O)=4.036544226,
N(SI)=2.349766726
DEGREES OF FREEDOM 0
T= 2.011374E+03
BP(GAS)=58.095641, BP(C1SI1_BETA)=37.727938, BP(O2SI1_L)=64.687647
>>> DATA AT ITERATION 15 FROM STAGE 3
H=-766271.2728, P=100000, N(C)=1.633034356, N(N)=3.6E-4, N(O)=3.578304329,
N(SI)=2.770582525
 DEGREES OF FREEDOM 0
T= 2.083324E+03
BP(GAS)=65.468307, BP(C1SI1_BETA)=34.724895, BP(O2SI1_L)=54.487318
>>> DATA AT ITERATION 15 FROM STAGE 4
H=52616.04614, P=100000, N(C)=0.8660438694, N(N)=2E-4, N(O)=1.813734925,
N(SI)=1.772911332
DEGREES OF FREEDOM 0
T= 2.575865E+03
BP(GAS)=66.4689, BP(SI_L)=22.746115
================================
>>> DATA AT ITERATION 16 FROM STAGE 1
H=-1000065.825, P=100000, N(C)=3.199111219, N(N)=6.784E-4, N(O)=3.861986585,
N(SI)=1.463551868
DEGREES OF FREEDOM 0
T= 1.785826E+03
BP(GAS)=42.375412, BP(C1SI1_BETA)=11.209868, BP(CRISTOBALITE)=70.703913,
BP(C_S)=17.036612
>>> DATA AT ITERATION 16 FROM STAGE 2
H=-928526.6472, P=100000, N(C)=2.441492163, N(N)=5.18E-4, N(O)=4.037257115,
N(SI)=2.398934659
DEGREES OF FREEDOM 0
T= 2.020037E+03
BP(GAS)=58.591619, BP(C1SI1_BETA)=37.771357, BP(O2SI1_L)=64.935199
>>> DATA AT ITERATION 16 FROM STAGE 3
H=-776567.8624, P=100000, N(C)=1.63485817, N(N)=3.6E-4, N(O)=3.612504468,
N(SI)=2.793188322
DEGREES OF FREEDOM 0
T= 2.083472E+03
BP(GAS)=65.828608, BP(C1SI1_BETA)=34.789071, BP(O2SI1_L)=55.266798
>>> DATA AT ITERATION 16 FROM STAGE 4
H=42605.4349, P=100000, N(C)=0.8676444269, N(N)=2E-4, N(O)=1.839681712,
N(SI)=1.787485283
DEGREES OF FREEDOM 0
T= 2.507707E+03
BP(GAS)=67.422071, BP(SI_L)=22.6366
================================
>>> DATA AT ITERATION 17 FROM STAGE 1
H=-999180.6562, P=100000, N(C)=3.158039554, N(N)=6.784E-4, N(O)=3.858499969,
N(SI)=1.500852216
DEGREES OF FREEDOM 0
T= 1.785826E+03
BP(GAS)=42.570553, BP(C1SI1_BETA)=12.913325, BP(CRISTOBALITE)=70.390441,
BP(C_S)=15.949972
>>> DATA AT ITERATION 17 FROM STAGE 2
H=-928656.1465, P=100000, N(C)=2.393924925, N(N)=5.18E-4, N(O)=4.037317186,
N(SI)=2.445398295
DEGREES OF FREEDOM 0
T= 2.027376E+03
BP(GAS)=59.074267, BP(C1SI1_BETA)=37.816727, BP(O2SI1_L)=65.141742
>>> DATA AT ITERATION 17 FROM STAGE 3
H=-784668.3947, P=100000, N(C)=1.637270158, N(N)=3.6E-4, N(O)=3.640137174,
N(SI)=2.812536183
DEGREES OF FREEDOM 0
T= 2.083598E+03
BP(GAS)=66.144587, BP(C1SI1_BETA)=34.875517, BP(O2SI1_L)=55.878823
>>> DATA AT ITERATION 17 FROM STAGE 4
H=34757.62254, P=100000, N(C)=0.8698004025, N(N)=2E-4, N(O)=1.860054368,
N(SI)=1.799827587
DEGREES OF FREEDOM 0
T= 2.447966E+03
BP(GAS)=68.189731, BP(SI_L)=22.567411
================================
>>> DATA AT ITERATION 18 FROM STAGE 1
H=-998330.5203, P=100000, N(C)=3.11922673, N(N)=6.784E-4, N(O)=3.855155444,
N(SI)=1.536158908
DEGREES OF FREEDOM 0
T= 1.785827E+03
BP(GAS)=42.754622, BP(C1SI1_BETA)=14.526169, BP(CRISTOBALITE)=70.09308,
BP(C_S)=14.922319
>>> DATA AT ITERATION 18 FROM STAGE 2
H=-928546.6222, P=100000, N(C)=2.349118335, N(N)=5.18E-4, N(O)=4.03628279,
N(SI)=2.488499005
DEGREES OF FREEDOM 0
T= 2.033605E+03
BP(GAS)=59.522046, BP(C1SI1_BETA)=37.858508, BP(O2SI1_L)=65.307945
>>> DATA AT ITERATION 18 FROM STAGE 3
H=-790949.8988, P=100000, N(C)=1.640036949, N(N)=3.6E-4, N(O)=3.661967716,
N(SI)=2.828189101
DEGREES OF FREEDOM 0
T= 2.083688E+03
BP(GAS)=66.403735, BP(C1SI1_BETA)=34.965075, BP(O2SI1_L)=56.352228
>>> DATA AT ITERATION 18 FROM STAGE 4
H=28693.35639, P=100000, N(C)=0.8720340033, N(N)=2E-4, N(O)=1.875812729,
N(SI)=1.809940368
DEGREES OF FREEDOM 0
T= 2.398232E+03
BP(GAS)=68.793565, BP(SI_L)=22.52654
================================
>>> DATA AT ITERATION 19 FROM STAGE 1
H=-997507.3564, P=100000, N(C)=3.082739508, N(N)=6.784E-4, N(O)=3.851600739,
N(SI)=1.569002323
DEGREES OF FREEDOM 0
T= 1.785827E+03
BP(GAS)=42.913713, BP(C1SI1_BETA)=16.0268, BP(CRISTOBALITE)=69.816122,
BP(C_S)=13.966842
>>> DATA AT ITERATION 19 FROM STAGE 2
H=-928272.6807, P=100000, N(C)=2.30775574, N(N)=5.18E-4, N(O)=4.034285103,
N(SI)=2.527482677
DEGREES OF FREEDOM 0
T= 2.038832E+03
BP(GAS)=59.919125, BP(C1SI1_BETA)=37.894909, BP(O2SI1_L)=65.440555
>>> DATA AT ITERATION 19 FROM STAGE 3
H=-795775.3809, P=100000, N(C)=1.642731671, N(N)=3.6E-4, N(O)=3.678988637,
N(SI)=2.840558493
DEGREES OF FREEDOM 0
T= 2.083751E+03
BP(GAS)=66.611155, BP(C1SI1_BETA)=35.046897, BP(O2SI1_L)=56.715065
>>> DATA AT ITERATION 19 FROM STAGE 4
H=24048.75141, P=100000, N(C)=0.8740746438, N(N)=2E-4, N(O)=1.887890599,
N(SI)=1.818019943
DEGREES OF FREEDOM 0
T= 2.358285E+03
BP(GAS)=69.261131, BP(SI_L)=22.503633
================================
>>> DATA AT ITERATION 20 FROM STAGE 1
H=-996726.5497, P=100000, N(C)=3.049123303, N(N)=6.784E-4, N(O)=3.847816555,
 N(SI)=1.598785528
DEGREES OF FREEDOM 0
T= 1.785827E+03
BP(GAS)=43.042147, BP(C1SI1_BETA)=17.387655, BP(CRISTOBALITE)=69.565062,
BP(C_S)=13.100767
>>> DATA AT ITERATION 20 FROM STAGE 2
H=-927908.728, P=100000, N(C)=2.270418191, N(N)=5.18E-4, N(O)=4.03169412,
N(SI)=2.562010171
DEGREES OF FREEDOM 0
T= 2.043175E+03
BP(GAS)=60.26286, BP(C1SI1_BETA)=37.925513, BP(O2SI1_L)=65.546005
>>> DATA AT ITERATION 20 FROM STAGE 3
H=-799465.262, P=100000, N(C)=1.645127468, N(N)=3.6E-4, N(O)=3.6921611,
N(SI)=2.850193025
DEGREES OF FREEDOM 0
T= 2.083795E+03
BP(GAS)=66.774912, BP(C1SI1_BETA)=35.116372, BP(O2SI1_L)=56.991941
>>> DATA AT ITERATION 20 FROM STAGE 4
H=20506.1855, P=100000, N(C)=0.8758073716, N(N)=2E-4, N(O)=1.897107026,
N(SI)=1.824360885
DEGREES OF FREEDOM 0
T= 2.326902E+03
BP(GAS)=69.620213, BP(SI_L)=22.490901
================================
>>> DATA AT ITERATION 21 FROM STAGE 1
H=-996006.4738, P=100000, N(C)=3.018828733, N(N)=6.784E-4, N(O)=3.843989861,
N(SI)=1.625226579
DEGREES OF FREEDOM 0
T= 1.785827E+03
BP(GAS)=43.142842, BP(C1SI1_BETA)=18.595742, BP(CRISTOBALITE)=69.342396,
BP(C_S)=12.332156
>>> DATA AT ITERATION 21 FROM STAGE 2
H=-927507.9175, P=100000, N(C)=2.237346169, N(N)=5.18E-4, N(O)=4.028829486,
N(SI)=2.592088105
DEGREES OF FREEDOM 0
T= 2.046761E+03
BP(GAS)=60.555657, BP(C1SI1_BETA)=37.95068, BP(O2SI1_L)=65.629721
>>> DATA AT ITERATION 21 FROM STAGE 3
H=-802280.6126, P=100000, N(C)=1.64714132, N(N)=3.6E-4, N(O)=3.702320903,
N(SI)=2.857649424
DEGREES OF FREEDOM 0
T= 2.083827E+03
BP(GAS)=66.903686, BP(C1SI1_BETA)=35.172894, BP(O2SI1_L)=57.202793
>>> DATA AT ITERATION 21 FROM STAGE 4
H=17809.22508, P=100000, N(C)=0.8772170352, N(N)=2E-4, N(O)=1.904125713,
N(SI)=1.829279891
DEGREES OF FREEDOM 0
T= 2.302569E+03
BP(GAS)=69.894815, BP(SI_L)=22.483673
================================
>>> DATA AT ITERATION 22 FROM STAGE 1
H=-995357.8227, P=100000, N(C)=2.992030092, N(N)=6.784E-4, N(O)=3.840290927,
N(SI)=1.648311554
DEGREES OF FREEDOM 0
T= 1.785827E+03
BP(GAS)=43.220494, BP(C1SI1_BETA)=19.650414, BP(CRISTOBALITE)=69.148215,
BP(C_S)=11.661297
>>> DATA AT ITERATION 22 FROM STAGE 2
H=-927105.1311, P=100000, N(C)=2.208490922, N(N)=5.18E-4, N(O)=4.025931412,
N(SI)=2.617966242
DEGREES OF FREEDOM 0
T= 2.049708E+03
BP(GAS)=60.802621, BP(C1SI1_BETA)=37.971114, BP(O2SI1_L)=65.696163
>>> DATA AT ITERATION 22 FROM STAGE 3
H=-804426.6322, P=100000, N(C)=1.648778668, N(N)=3.6E-4, N(O)=3.710147543,
N(SI)=2.863405986
DEGREES OF FREEDOM 0
T= 2.083850E+03
BP(GAS)=67.004966, BP(C1SI1_BETA)=35.217743, BP(O2SI1_L)=57.363223
>>> DATA AT ITERATION 22 FROM STAGE 4
H=15757.65945, P=100000, N(C)=0.878335563, N(N)=2E-4, N(O)=1.909465989,
N(SI)=1.833068557
DEGREES OF FREEDOM 0
T= 2.283845E+03
BP(GAS)=70.104344, BP(SI_L)=22.479422
================================
>>> DATA AT ITERATION 23 FROM STAGE 1
H=-994784.2868, P=100000, N(C)=2.968671949, N(N)=6.784E-4, N(O)=3.836843083,
N(SI)=1.66821388
DEGREES OF FREEDOM 0
T= 1.785827E+03
BP(GAS)=43.280013, BP(C1SI1_BETA)=20.559619, BP(CRISTOBALITE)=68.980974,
BP(C_S)=11.083055
>>> DATA AT ITERATION 23 FROM STAGE 2
H=-926721.1764, P=100000, N(C)=2.183606749, N(N)=5.18E-4, N(O)=4.023154541,
N(SI)=2.640023765
DEGREES OF FREEDOM 0
T= 2.052127E+03
BP(GAS)=61.009565, BP(C1SI1_BETA)=37.987587, BP(O2SI1_L)=65.748921
>>> DATA AT ITERATION 23 FROM STAGE 3
H=-806061.8724, P=100000, N(C)=1.650084329, N(N)=3.6E-4, N(O)=3.71617593,
N(SI)=2.867846931
DEGREES OF FREEDOM 0
T= 2.083867E+03
BP(GAS)=67.084737, BP(C1SI1_BETA)=35.252804, BP(O2SI1_L)=57.485245
>>> DATA AT ITERATION 23 FROM STAGE 4
H=14197.50959, P=100000, N(C)=0.8792099858, N(N)=2E-4, N(O)=1.913527781,
N(SI)=1.835973876
DEGREES OF FREEDOM 0
T= 2.269500E+03
BP(GAS)=70.264028, BP(SI_L)=22.476822
================================
>>> DATA AT ITERATION 24 FROM STAGE 1
H=-994284.2861, P=100000, N(C)=2.948544347, N(N)=6.784E-4, N(O)=3.833714733,
N(SI)=1.685209
DEGREES OF FREEDOM 0
T= 1.785827E+03
BP(GAS)=43.325561, BP(C1SI1_BETA)=21.335974, BP(CRISTOBALITE)=68.838274,
BP(C_S)=10.589356
>>> DATA AT ITERATION 24 FROM STAGE 2
H=-926367.3449, P=100000, N(C)=2.16234144, N(N)=5.18E-4, N(O)=4.020586996,
N(SI)=2.658689326
DEGREES OF FREEDOM 0
T= 2.054109E+03
BP(GAS)=61.182133, BP(C1SI1_BETA)=38.000817, BP(O2SI1_L)=65.790849
>>> DATA AT ITERATION 24 FROM STAGE 3
 H=-807307.8526, P=100000, N(C)=1.65111382, N(N)=3.6E-4, N(O)=3.720821039,
N(SI)=2.87127305
DEGREES OF FREEDOM 0
T= 2.083880E+03
BP(GAS)=67.147679, BP(C1SI1_BETA)=35.279965, BP(O2SI1_L)=57.578045
>>> DATA AT ITERATION 24 FROM STAGE 4
H=13011.14185, P=100000, N(C)=0.8798874013, N(N)=2E-4, N(O)=1.916616859,
N(SI)=1.838195831
DEGREES OF FREEDOM 0
T= 2.258539E+03
BP(GAS)=70.385643, BP(SI_L)=22.475169
================================
>>> DATA AT ITERATION 25 FROM STAGE 1
H=-993853.0728, P=100000, N(C)=2.93135482, N(N)=6.784E-4, N(O)=3.830932015,
N(SI)=1.69961388
DEGREES OF FREEDOM 0
T= 1.785827E+03
BP(GAS)=43.360421, BP(C1SI1_BETA)=21.993986, BP(CRISTOBALITE)=68.717389,
BP(C_S)=10.170946
>>> DATA AT ITERATION 25 FROM STAGE 2
H=-926048.81, P=100000, N(C)=2.144300011, N(N)=5.18E-4, N(O)=4.01827126,
N(SI)=2.674393727
DEGREES OF FREEDOM 0
T= 2.055734E+03
BP(GAS)=61.325484, BP(C1SI1_BETA)=38.011422, BP(O2SI1_L)=65.824207
>>> DATA AT ITERATION 25 FROM STAGE 3
H=-808257.3493, P=100000, N(C)=1.651920248, N(N)=3.6E-4, N(O)=3.724402683,
N(SI)=2.873917367
DEGREES OF FREEDOM 0
T= 2.083891E+03
BP(GAS)=67.197432, BP(C1SI1_BETA)=35.300888, BP(O2SI1_L)=57.648624
>>> DATA AT ITERATION 25 FROM STAGE 4
H=12108.96013, P=100000, N(C)=0.8804092141, N(N)=2E-4, N(O)=1.918966234,
N(SI)=1.839892331
DEGREES OF FREEDOM 0
T= 2.250176E+03
BP(GAS)=70.47823, BP(SI_L)=22.474083
================================
>>> DATA AT ITERATION 26 FROM STAGE 1
H=-993484.3137, P=100000, N(C)=2.916778863, N(N)=6.784E-4, N(O)=3.828493431,
N(SI)=1.711750584
DEGREES OF FREEDOM 0
T= 1.785827E+03
BP(GAS)=43.387119, BP(C1SI1_BETA)=22.548384, BP(CRISTOBALITE)=68.615573,
BP(C_S)=9.8184387
>>> DATA AT ITERATION 26 FROM STAGE 2
H=-925766.9175, P=100000, N(C)=2.129084034, N(N)=5.18E-4, N(O)=4.016220295,
N(SI)=2.687544421
DEGREES OF FREEDOM 0
T= 2.057064E+03
BP(GAS)=61.444184, BP(C1SI1_BETA)=38.019917, BP(O2SI1_L)=65.850777
>>> DATA AT ITERATION 26 FROM STAGE 3
H=-808981.0617, P=100000, N(C)=1.652549561, N(N)=3.6E-4, N(O)=3.727166614,
N(SI)=2.87595959
DEGREES OF FREEDOM 0
T= 2.083898E+03
BP(GAS)=67.236826, BP(C1SI1_BETA)=35.316945, BP(O2SI1_L)=57.702307
>>> DATA AT ITERATION 26 FROM STAGE 4
H=11422.81841, P=100000, N(C)=0.8808096927, N(N)=2E-4, N(O)=1.920753196,
N(SI)=1.84118629
DEGREES OF FREEDOM 0
T= 2.243802E+03
BP(GAS)=70.548706, BP(SI_L)=22.473348
================================
>>> DATA AT ITERATION 27 FROM STAGE 1
H=-993171.1023, P=100000, N(C)=2.90449094, N(N)=6.784E-4, N(O)=3.826381008,
N(SI)=1.721926123
DEGREES OF FREEDOM 0
T= 1.785827E+03
BP(GAS)=43.407584, BP(C1SI1_BETA)=23.013201, BP(CRISTOBALITE)=68.530223,
BP(C_S)=9.5229002
>>> DATA AT ITERATION 27 FROM STAGE 2
H=-925520.6937, P=100000, N(C)=2.116314124, N(N)=5.18E-4, N(O)=4.014428825,
N(SI)=2.698513111
DEGREES OF FREEDOM 0
T= 2.058154E+03
BP(GAS)=61.542207, BP(C1SI1_BETA)=38.026721, BP(O2SI1_L)=65.871964
>>> DATA AT ITERATION 27 FROM STAGE 3
H=-809532.819, P=100000, N(C)=1.653039627, N(N)=3.6E-4, N(O)=3.729301459,
N(SI)=2.877538027
DEGREES OF FREEDOM 0
T= 2.083905E+03
BP(GAS)=67.268068, BP(C1SI1_BETA)=35.329239, BP(O2SI1_L)=57.743144
>>> DATA AT ITERATION 27 FROM STAGE 4
H=10900.91711, P=100000, N(C)=0.8811163061, N(N)=2E-4, N(O)=1.922112539,
N(SI)=1.842172576
DEGREES OF FREEDOM 0
T= 2.238945E+03
BP(GAS)=70.602347, BP(SI_L)=22.472838
================================
>>> DATA AT ITERATION 28 FROM STAGE 1
H=-992906.5611, P=100000, N(C)=2.894182114, N(N)=6.784E-4, N(O)=3.824567903,
N(SI)=1.730422264
DEGREES OF FREEDOM 0
T= 1.785827E+03
BP(GAS)=43.423286, BP(C1SI1_BETA)=23.401312, BP(CRISTOBALITE)=68.458959,
BP(C_S)=9.2761374
>>> DATA AT ITERATION 28 FROM STAGE 2
H=-925307.8347, P=100000, N(C)=2.105641699, N(N)=5.18E-4, N(O)=4.012880955,
N(SI)=2.70763097
DEGREES OF FREEDOM 0
T= 2.059046E+03
BP(GAS)=61.622967, BP(C1SI1_BETA)=38.032171, BP(O2SI1_L)=65.888879
>>> DATA AT ITERATION 28 FROM STAGE 3
H=-809953.5922, P=100000, N(C)=1.653420848, N(N)=3.6E-4, N(O)=3.73095197,
N(SI)=2.878759035
DEGREES OF FREEDOM 0
T= 2.083910E+03
BP(GAS)=67.29288, BP(C1SI1_BETA)=35.338637, BP(O2SI1_L)=57.774212
>>> DATA AT ITERATION 28 FROM STAGE 4
H=10503.89127, P=100000, N(C)=0.8813506713, N(N)=2E-4, N(O)=1.923146723,
N(SI)=1.842924033
DEGREES OF FREEDOM 0
T= 2.235247E+03
BP(GAS)=70.643174, BP(SI_L)=22.472477
================================
 >>> DATA AT ITERATION 29 FROM STAGE 1
H=-992684.1817, P=100000, N(C)=2.885569176, N(N)=6.784E-4, N(O)=3.823023336,
N(SI)=1.73749124
DEGREES OF FREEDOM 0
T= 1.785827E+03
BP(GAS)=43.435345, BP(C1SI1_BETA)=23.724241, BP(CRISTOBALITE)=68.399659,
BP(C_S)=9.0708203
>>> DATA AT ITERATION 29 FROM STAGE 2
H=-925125.3516, P=100000, N(C)=2.096754132, N(N)=5.18E-4, N(O)=4.011555223,
N(SI)=2.715188183
DEGREES OF FREEDOM 0
T= 2.059777E+03
BP(GAS)=61.689367, BP(C1SI1_BETA)=38.036539, BP(O2SI1_L)=65.902395
>>> DATA AT ITERATION 29 FROM STAGE 3
H=-810274.5646, P=100000, N(C)=1.653717277, N(N)=3.6E-4, N(O)=3.73222926,
N(SI)=2.879704392
DEGREES OF FREEDOM 0
T= 2.083913E+03
BP(GAS)=67.312611, BP(C1SI1_BETA)=35.345811, BP(O2SI1_L)=57.797852
>>> DATA AT ITERATION 29 FROM STAGE 4
H=10201.82565, P=100000, N(C)=0.8815296114, N(N)=2E-4, N(O)=1.923933618,
N(SI)=1.84349642
DEGREES OF FREEDOM 0
T= 2.232430E+03
BP(GAS)=70.674247, BP(SI_L)=22.472217
================================
>>> DATA AT ITERATION 30 FROM STAGE 1
H=-992497.9993, P=100000, N(C)=2.878398544, N(N)=6.784E-4, N(O)=3.8217157,
N(SI)=1.74335491
DEGREES OF FREEDOM 0
T= 1.785827E+03
BP(GAS)=43.444615, BP(C1SI1_BETA)=23.99212, BP(CRISTOBALITE)=68.350461,
BP(C_S)=8.900504
>>> DATA AT ITERATION 30 FROM STAGE 2
H=-924969.9872, P=100000, N(C)=2.089375881, N(N)=5.18E-4, N(O)=4.010427884,
N(SI)=2.721435896
DEGREES OF FREEDOM 0
T= 2.060375E+03
BP(GAS)=61.743864, BP(C1SI1_BETA)=38.040041, BP(O2SI1_L)=65.913208
>>> DATA AT ITERATION 30 FROM STAGE 3
H=-810519.4738, P=100000, N(C)=1.653947775, N(N)=3.6E-4, N(O)=3.73321868,
N(SI)=2.880436994
DEGREES OF FREEDOM 0
T= 2.083916E+03
BP(GAS)=67.328322, BP(C1SI1_BETA)=35.351285, BP(O2SI1_L)=57.815841
>>> DATA AT ITERATION 30 FROM STAGE 4
H=9971.983868, P=100000, N(C)=0.8816661264, N(N)=2E-4, N(O)=1.924532418,
N(SI)=1.843932335
DEGREES OF FREEDOM 0
T= 2.230286E+03
BP(GAS)=70.697899, BP(SI_L)=22.472028
================================
>>> DATA AT ITERATION 31 FROM STAGE 1
H=-992342.6681, P=100000, N(C)=2.87244699, N(N)=6.784E-4, N(O)=3.820614439,
N(SI)=1.748205878
DEGREES OF FREEDOM 0
T= 1.785827E+03
BP(GAS)=43.451748, BP(C1SI1_BETA)=24.213745, BP(CRISTOBALITE)=68.309748,
BP(C_S)=8.7595952
>>> DATA AT ITERATION 31 FROM STAGE 2
H=-924838.4774, P=100000, N(C)=2.083267264, N(N)=5.18E-4, N(O)=4.009474978,
N(SI)=2.726589398
DEGREES OF FREEDOM 0
T= 2.060864E+03
BP(GAS)=61.788519, BP(C1SI1_BETA)=38.04285, BP(O2SI1_L)=65.921863
>>> DATA AT ITERATION 31 FROM STAGE 3
H=-810706.3936, P=100000, N(C)=1.654127057, N(N)=3.6E-4, N(O)=3.733985842,
N(SI)=2.881005242
DEGREES OF FREEDOM 0
T= 2.083919E+03
BP(GAS)=67.340845, BP(C1SI1_BETA)=35.355459, BP(O2SI1_L)=57.829531
>>> DATA AT ITERATION 31 FROM STAGE 4
H=9797.082611, P=100000, N(C)=0.8817702164, N(N)=2E-4, N(O)=1.924988123,
N(SI)=1.844264278
DEGREES OF FREEDOM 0
T= 2.228654E+03
BP(GAS)=70.715902, BP(SI_L)=22.471889
================================
>>> DATA AT ITERATION 32 FROM STAGE 1
H=-992213.4736, P=100000, N(C)=2.867520524, N(N)=6.784E-4, N(O)=3.819691121,
N(SI)=1.752209666
DEGREES OF FREEDOM 0
T= 1.785827E+03
BP(GAS)=43.457241, BP(C1SI1_BETA)=24.396675, BP(CRISTOBALITE)=68.276134,
BP(C_S)=8.6432877
>>> DATA AT ITERATION 32 FROM STAGE 2
H=-924727.709, P=100000, N(C)=2.078221922, N(N)=5.18E-4, N(O)=4.008673588,
N(SI)=2.730831829
DEGREES OF FREEDOM 0
T= 2.061265E+03
BP(GAS)=61.825057, BP(C1SI1_BETA)=38.045105, BP(O2SI1_L)=65.928798
>>> DATA AT ITERATION 32 FROM STAGE 3
H=-810849.0896, P=100000, N(C)=1.654266567, N(N)=3.6E-4, N(O)=3.734581231,
N(SI)=2.881446408
DEGREES OF FREEDOM 0
T= 2.083921E+03
BP(GAS)=67.350836, BP(C1SI1_BETA)=35.35864, BP(O2SI1_L)=57.83995
>>> DATA AT ITERATION 32 FROM STAGE 4
H=9663.981143, P=100000, N(C)=0.8818495501, N(N)=2E-4, N(O)=1.925334949,
N(SI)=1.844517025
DEGREES OF FREEDOM 0
T= 2.227411E+03
BP(GAS)=70.729605, BP(SI_L)=22.471786
================================
>>> DATA AT ITERATION 33 FROM STAGE 1
H=-992106.3096, P=100000, N(C)=2.863452253, N(N)=6.784E-4, N(O)=3.818919973,
N(SI)=1.755507374
DEGREES OF FREEDOM 0
T= 1.785827E+03
BP(GAS)=43.461476, BP(C1SI1_BETA)=24.547354, BP(CRISTOBALITE)=68.248438,
BP(C_S)=8.5474847
>>> DATA AT ITERATION 33 FROM STAGE 2
H=-924634.8075, P=100000, N(C)=2.074063643, N(N)=5.18E-4, N(O)=4.008002534,
N(SI)=2.734318015
DEGREES OF FREEDOM 0
T= 2.061592E+03
 BP(GAS)=61.854916, BP(C1SI1_BETA)=38.046916, BP(O2SI1_L)=65.934356
>>> DATA AT ITERATION 33 FROM STAGE 3
H=-810958.05, P=100000, N(C)=1.65437519, N(N)=3.6E-4, N(O)=3.735043734,
N(SI)=2.88178922
DEGREES OF FREEDOM 0
T= 2.083922E+03
BP(GAS)=67.358815, BP(C1SI1_BETA)=35.361063, BP(O2SI1_L)=57.84788
>>> DATA AT ITERATION 33 FROM STAGE 4
H=9562.686237, P=100000, N(C)=0.8819099965, N(N)=2E-4, N(O)=1.925598921,
N(SI)=1.844709457
DEGREES OF FREEDOM 0
T= 2.226466E+03
BP(GAS)=70.740036, BP(SI_L)=22.471709
================================
>>> DATA AT ITERATION 34 FROM STAGE 1
H=-992017.634, P=100000, N(C)=2.860099754, N(N)=6.784E-4, N(O)=3.818278076,
N(SI)=1.758218497
DEGREES OF FREEDOM 0
T= 1.785827E+03
BP(GAS)=43.464743, BP(C1SI1_BETA)=24.671238, BP(CRISTOBALITE)=68.225659,
BP(C_S)=8.4687171
>>> DATA AT ITERATION 34 FROM STAGE 2
H=-924557.1795, P=100000, N(C)=2.070642979, N(N)=5.18E-4, N(O)=4.007442718,
N(SI)=2.737178162
DEGREES OF FREEDOM 0
T= 2.061859E+03
BP(GAS)=61.879288, BP(C1SI1_BETA)=38.04837, BP(O2SI1_L)=65.938815
>>> DATA AT ITERATION 34 FROM STAGE 3
H=-811041.2679, P=100000, N(C)=1.654459819, N(N)=3.6E-4, N(O)=3.735403331,
N(SI)=2.882055839
DEGREES OF FREEDOM 0
T= 2.083924E+03
BP(GAS)=67.36519, BP(C1SI1_BETA)=35.362909, BP(O2SI1_L)=57.853916
>>> DATA AT ITERATION 34 FROM STAGE 4
H=9485.596669, P=100000, N(C)=0.8819560405, N(N)=2E-4, N(O)=1.925799834,
N(SI)=1.844855958
DEGREES OF FREEDOM 0
T= 2.225746E+03
BP(GAS)=70.747975, BP(SI_L)=22.471651
================================
>>> DATA AT ITERATION 35 FROM STAGE 1
H=-991944.416, P=100000, N(C)=2.857342294, N(N)=6.784E-4, N(O)=3.817745335,
N(SI)=1.760443674
DEGREES OF FREEDOM 0
T= 1.785827E+03
BP(GAS)=43.467267, BP(C1SI1_BETA)=24.772923, BP(CRISTOBALITE)=68.206956,
BP(C_S)=8.404063
>>> DATA AT ITERATION 35 FROM STAGE 2
H=-924492.5248, P=100000, N(C)=2.067833888, N(N)=5.18E-4, N(O)=4.006977218,
N(SI)=2.739521288
DEGREES OF FREEDOM 0
T= 2.062077E+03
BP(GAS)=61.89916, BP(C1SI1_BETA)=38.049539, BP(O2SI1_L)=65.942393
>>> DATA AT ITERATION 35 FROM STAGE 3
H=-811104.8375, P=100000, N(C)=1.654525801, N(N)=3.6E-4, N(O)=3.735683163,
N(SI)=2.882263379
DEGREES OF FREEDOM 0
T= 2.083924E+03
BP(GAS)=67.370289, BP(C1SI1_BETA)=35.364315, BP(O2SI1_L)=57.85851
>>> DATA AT ITERATION 35 FROM STAGE 4
H=9426.929526, P=100000, N(C)=0.8819911063, N(N)=2E-4, N(O)=1.92595275,
N(SI)=1.844967481
DEGREES OF FREEDOM 0
T= 2.225198E+03
BP(GAS)=70.754019, BP(SI_L)=22.471608
================================
>>> DATA AT ITERATION 36 FROM STAGE 1
H=-991884.0789, P=100000, N(C)=2.855078095, N(N)=6.784E-4, N(O)=3.817304338,
N(SI)=1.762267273
DEGREES OF FREEDOM 0
T= 1.785827E+03
BP(GAS)=43.469217, BP(C1SI1_BETA)=24.856262, BP(CRISTOBALITE)=68.191622,
BP(C_S)=8.3510729
>>> DATA AT ITERATION 36 FROM STAGE 2
H=-924438.83, P=100000, N(C)=2.065530576, N(N)=5.18E-4, N(O)=4.006591249,
N(SI)=2.741438328
DEGREES OF FREEDOM 0
T= 2.062255E+03
BP(GAS)=61.915348, BP(C1SI1_BETA)=38.050478, BP(O2SI1_L)=65.945266
>>> DATA AT ITERATION 36 FROM STAGE 3
H=-811153.4065, P=100000, N(C)=1.654577281, N(N)=3.6E-4, N(O)=3.735901108,
N(SI)=2.882425068
DEGREES OF FREEDOM 0
T= 2.083925E+03
BP(GAS)=67.374368, BP(C1SI1_BETA)=35.365386, BP(O2SI1_L)=57.862006
>>> DATA AT ITERATION 36 FROM STAGE 4
H=9382.284452, P=100000, N(C)=0.8820178063, N(N)=2E-4, N(O)=1.92606913,
N(SI)=1.845052371
DEGREES OF FREEDOM 0
T= 2.224780E+03
BP(GAS)=70.758618, BP(SI_L)=22.471575
================================
>>> DATA AT ITERATION 37 FROM STAGE 1
H=-991834.4445, P=100000, N(C)=2.853221756, N(N)=6.784E-4, N(O)=3.816940126,
N(SI)=1.763759741
DEGREES OF FREEDOM 0
T= 1.785827E+03
BP(GAS)=43.470726, BP(C1SI1_BETA)=24.924473, BP(CRISTOBALITE)=68.179066,
BP(C_S)=8.3077016
>>> DATA AT ITERATION 37 FROM STAGE 2
H=-924394.3511, P=100000, N(C)=2.063644609, N(N)=5.18E-4, N(O)=4.006272029,
N(SI)=2.743004886
DEGREES OF FREEDOM 0
T= 2.062401E+03
BP(GAS)=61.928524, BP(C1SI1_BETA)=38.051234, BP(O2SI1_L)=65.947572
>>> DATA AT ITERATION 37 FROM STAGE 3
H=-811190.5206, P=100000, N(C)=1.654617476, N(N)=3.6E-4, N(O)=3.736070994,
N(SI)=2.882551137
DEGREES OF FREEDOM 0
T= 2.083926E+03
BP(GAS)=67.377634, BP(C1SI1_BETA)=35.366201, BP(O2SI1_L)=57.864666
>>> DATA AT ITERATION 37 FROM STAGE 4
H=9348.312591, P=100000, N(C)=0.8820381327, N(N)=2E-4, N(O)=1.926157697,
N(SI)=1.845116981
DEGREES OF FREEDOM 0
T= 2.224463E+03
 BP(GAS)=70.762119, BP(SI_L)=22.47155
================================
>>> DATA AT ITERATION 38 FROM STAGE 1
H=-991793.6797, P=100000, N(C)=2.851701911, N(N)=6.784E-4, N(O)=3.816639951,
N(SI)=1.7649797
DEGREES OF FREEDOM 0
T= 1.785827E+03
BP(GAS)=43.471894, BP(C1SI1_BETA)=24.980232, BP(CRISTOBALITE)=68.168799,
BP(C_S)=8.2722466
>>> DATA AT ITERATION 38 FROM STAGE 2
H=-924357.5907, P=100000, N(C)=2.062102323, N(N)=5.18E-4, N(O)=4.006008606,
N(SI)=2.744283639
DEGREES OF FREEDOM 0
T= 2.062519E+03
BP(GAS)=61.939239, BP(C1SI1_BETA)=38.051841, BP(O2SI1_L)=65.949425
>>> DATA AT ITERATION 38 FROM STAGE 3
H=-811218.8855, P=100000, N(C)=1.654648883, N(N)=3.6E-4, N(O)=3.736203523,
N(SI)=2.882649514
DEGREES OF FREEDOM 0
T= 2.083926E+03
BP(GAS)=67.38025, BP(C1SI1_BETA)=35.366821, BP(O2SI1_L)=57.866691
>>> DATA AT ITERATION 38 FROM STAGE 4
H=9322.464989, P=100000, N(C)=0.8820536041, N(N)=2E-4, N(O)=1.926225092,
N(SI)=1.84516615
DEGREES OF FREEDOM 0
T= 2.224222E+03
BP(GAS)=70.764782, BP(SI_L)=22.471532
================================
>>> DATA AT ITERATION 39 FROM STAGE 1
H=-991760.2485, P=100000, N(C)=2.850459129, N(N)=6.784E-4, N(O)=3.816393012,
N(SI)=1.765975788
DEGREES OF FREEDOM 0
T= 1.785827E+03
BP(GAS)=43.472799, BP(C1SI1_BETA)=25.025761, BP(CRISTOBALITE)=68.160413,
BP(C_S)=8.2432958
>>> DATA AT ITERATION 39 FROM STAGE 2
H=-924327.2718, P=100000, N(C)=2.060842545, N(N)=5.18E-4, N(O)=4.005791662,
N(SI)=2.745326414
DEGREES OF FREEDOM 0
T= 2.062616E+03
BP(GAS)=61.947946, BP(C1SI1_BETA)=38.052329, BP(O2SI1_L)=65.950914
>>> DATA AT ITERATION 39 FROM STAGE 3
H=-811240.5665, P=100000, N(C)=1.654673441, N(N)=3.6E-4, N(O)=3.736306992,
N(SI)=2.88272634
DEGREES OF FREEDOM 0
T= 2.083927E+03
BP(GAS)=67.382345, BP(C1SI1_BETA)=35.367293, BP(O2SI1_L)=57.868232
>>> DATA AT ITERATION 39 FROM STAGE 4
H=9302.801337, P=100000, N(C)=0.8820653779, N(N)=2E-4, N(O)=1.92627637,
N(SI)=1.845203563
DEGREES OF FREEDOM 0
T= 2.224038E+03
BP(GAS)=70.766809, BP(SI_L)=22.471517
================================
>>> DATA AT ITERATION 40 FROM STAGE 1
H=-991732.8682, P=100000, N(C)=2.849444068, N(N)=6.784E-4, N(O)=3.816190207,
N(SI)=1.766788251
DEGREES OF FREEDOM 0
T= 1.785827E+03
BP(GAS)=43.4735, BP(C1SI1_BETA)=25.0629, BP(CRISTOBALITE)=68.15357,
BP(C_S)=8.2196802
>>> DATA AT ITERATION 40 FROM STAGE 2
H=-924302.3122, P=100000, N(C)=2.059814614, N(N)=5.18E-4, N(O)=4.005613318,
N(SI)=2.746175976
DEGREES OF FREEDOM 0
T= 2.062694E+03
BP(GAS)=61.955017, BP(C1SI1_BETA)=38.052722, BP(O2SI1_L)=65.95211
>>> DATA AT ITERATION 40 FROM STAGE 3
H=-811257.1405, P=100000, N(C)=1.654692658, N(N)=3.6E-4, N(O)=3.736387835,
N(SI)=2.882786383
DEGREES OF FREEDOM 0
T= 2.083927E+03
BP(GAS)=67.384025, BP(C1SI1_BETA)=35.367653, BP(O2SI1_L)=57.869403
>>> DATA AT ITERATION 40 FROM STAGE 4
H=9287.844522, P=100000, N(C)=0.882074336, N(N)=2E-4, N(O)=1.926315378,
N(SI)=1.845232025
DEGREES OF FREEDOM 0
T= 2.223898E+03
BP(GAS)=70.768351, BP(SI_L)=22.471507
================================
>>> DATA AT ITERATION 41 FROM STAGE 1
H=-991710.4713, P=100000, N(C)=2.848615872, N(N)=6.784E-4, N(O)=3.8160239,
N(SI)=1.767450313
DEGREES OF FREEDOM 0
T= 1.785827E+03
BP(GAS)=43.474045, BP(C1SI1_BETA)=25.093165, BP(CRISTOBALITE)=68.147991,
BP(C_S)=8.2004349
>>> DATA AT ITERATION 41 FROM STAGE 2
H=-924281.799, P=100000, N(C)=2.058976676, N(N)=5.18E-4, N(O)=4.005466942,
N(SI)=2.746867537
DEGREES OF FREEDOM 0
T= 2.062758E+03
BP(GAS)=61.960755, BP(C1SI1_BETA)=38.053038, BP(O2SI1_L)=65.953071
>>> DATA AT ITERATION 41 FROM STAGE 3
H=-811269.8118, P=100000, N(C)=1.654707706, N(N)=3.6E-4, N(O)=3.736451046,
N(SI)=2.882833343
DEGREES OF FREEDOM 0
T= 2.083927E+03
BP(GAS)=67.385371, BP(C1SI1_BETA)=35.367926, BP(O2SI1_L)=57.870295
>>> DATA AT ITERATION 41 FROM STAGE 4
H=9276.470005, P=100000, N(C)=0.8820811503, N(N)=2E-4, N(O)=1.926345048,
N(SI)=1.845253674
DEGREES OF FREEDOM 0
T= 2.223792E+03
BP(GAS)=70.769524, BP(SI_L)=22.471498
================================
>>> DATA AT ITERATION 42 FROM STAGE 1
H=-991692.1713, P=100000, N(C)=2.847940792, N(N)=6.784E-4, N(O)=3.815887711,
N(SI)=1.767989348
DEGREES OF FREEDOM 0
T= 1.785827E+03
BP(GAS)=43.474468, BP(C1SI1_BETA)=25.117807, BP(CRISTOBALITE)=68.143448,
BP(C_S)=8.1847648
>>> DATA AT ITERATION 42 FROM STAGE 2
H=-924264.9661, P=100000, N(C)=2.058294223, N(N)=5.18E-4, N(O)=4.005346981,
N(SI)=2.74743004
 DEGREES OF FREEDOM 0
T= 2.062810E+03
BP(GAS)=61.96541, BP(C1SI1_BETA)=38.053292, BP(O2SI1_L)=65.953844
>>> DATA AT ITERATION 42 FROM STAGE 3
H=-811279.5002, P=100000, N(C)=1.654719498, N(N)=3.6E-4, N(O)=3.736500507,
N(SI)=2.882870099
DEGREES OF FREEDOM 0
T= 2.083928E+03
BP(GAS)=67.386451, BP(C1SI1_BETA)=35.368134, BP(O2SI1_L)=57.870973
>>> DATA AT ITERATION 42 FROM STAGE 4
H=9267.821646, P=100000, N(C)=0.8820863326, N(N)=2E-4, N(O)=1.926367611,
N(SI)=1.845270138
DEGREES OF FREEDOM 0
T= 2.223711E+03
BP(GAS)=70.770415, BP(SI_L)=22.471492
================================
>>> DATA AT ITERATION 43 FROM STAGE 1
H=-991677.2344, P=100000, N(C)=2.847391007, N(N)=6.784E-4, N(O)=3.815776325,
N(SI)=1.768427866
DEGREES OF FREEDOM 0
T= 1.785827E+03
BP(GAS)=43.474796, BP(C1SI1_BETA)=25.137856, BP(CRISTOBALITE)=68.13975,
BP(C_S)=8.1720159
>>> DATA AT ITERATION 43 FROM STAGE 2
H=-924251.1724, P=100000, N(C)=2.057738861, N(N)=5.18E-4, N(O)=4.005248799,
N(SI)=2.747887239
DEGREES OF FREEDOM 0
T= 2.062852E+03
BP(GAS)=61.969183, BP(C1SI1_BETA)=38.053497, BP(O2SI1_L)=65.954465
>>> DATA AT ITERATION 43 FROM STAGE 3
H=-811286.9086, P=100000, N(C)=1.654728745, N(N)=3.6E-4, N(O)=3.736539237,
N(SI)=2.882898888
DEGREES OF FREEDOM 0
T= 2.083928E+03
BP(GAS)=67.387317, BP(C1SI1_BETA)=35.368292, BP(O2SI1_L)=57.871488
>>> DATA AT ITERATION 43 FROM STAGE 4
H=9261.247657, P=100000, N(C)=0.8820902728, N(N)=2E-4, N(O)=1.926384764,
N(SI)=1.845282655
DEGREES OF FREEDOM 0
T= 2.223650E+03
BP(GAS)=70.771093, BP(SI_L)=22.471487
================================
>>> DATA AT ITERATION 44 FROM STAGE 1
H=-991665.0542, P=100000, N(C)=2.84694363, N(N)=6.784E-4, N(O)=3.815685329,
N(SI)=1.768784348
DEGREES OF FREEDOM 0
T= 1.785827E+03
BP(GAS)=43.475052, BP(C1SI1_BETA)=25.154154, BP(CRISTOBALITE)=68.136743,
BP(C_S)=8.1616514
>>> DATA AT ITERATION 44 FROM STAGE 2
H=-924239.8836, P=100000, N(C)=2.057287266, N(N)=5.18E-4, N(O)=4.005168539,
N(SI)=2.748258598
DEGREES OF FREEDOM 0
T= 2.062886E+03
BP(GAS)=61.972241, BP(C1SI1_BETA)=38.053661, BP(O2SI1_L)=65.954965
>>> DATA AT ITERATION 44 FROM STAGE 3
H=-811292.5739, P=100000, N(C)=1.654736002, N(N)=3.6E-4, N(O)=3.736569585,
N(SI)=2.882921453
DEGREES OF FREEDOM 0
T= 2.083928E+03
BP(GAS)=67.388011, BP(C1SI1_BETA)=35.368412, BP(O2SI1_L)=57.87188
>>> DATA AT ITERATION 44 FROM STAGE 4
H=9256.251839, P=100000, N(C)=0.8820932678, N(N)=2E-4, N(O)=1.926397802,
N(SI)=1.845292169
DEGREES OF FREEDOM 0
T= 2.223603E+03
BP(GAS)=70.771609, BP(SI_L)=22.471484
================================
>>> DATA AT ITERATION 45 FROM STAGE 1
H=-991655.1309, P=100000, N(C)=2.846579859, N(N)=6.784E-4, N(O)=3.81561107,
N(SI)=1.769073941
DEGREES OF FREEDOM 0
T= 1.785827E+03
BP(GAS)=43.475251, BP(C1SI1_BETA)=25.167395, BP(CRISTOBALITE)=68.134299,
BP(C_S)=8.1532312
>>> DATA AT ITERATION 45 FROM STAGE 2
H=-924230.6558, P=100000, N(C)=2.056920308, N(N)=5.18E-4, N(O)=4.005103004,
N(SI)=2.748560044
DEGREES OF FREEDOM 0
T= 2.062914E+03
BP(GAS)=61.974717, BP(C1SI1_BETA)=38.053794, BP(O2SI1_L)=65.955366
>>> DATA AT ITERATION 45 FROM STAGE 3
H=-811296.9065, P=100000, N(C)=1.6547417, N(N)=3.6E-4, N(O)=3.736593381,
N(SI)=2.882939152
DEGREES OF FREEDOM 0
T= 2.083928E+03
BP(GAS)=67.388569, BP(C1SI1_BETA)=35.368503, BP(O2SI1_L)=57.872177
>>> DATA AT ITERATION 45 FROM STAGE 4
H=9252.456474, P=100000, N(C)=0.8820955436, N(N)=2E-4, N(O)=1.926407709,
N(SI)=1.845299398
DEGREES OF FREEDOM 0
T= 2.223568E+03
BP(GAS)=70.772, BP(SI_L)=22.471481
================================
>>> DATA AT ITERATION 46 FROM STAGE 1
H=-991647.0528, P=100000, N(C)=2.846284279, N(N)=6.784E-4, N(O)=3.815550527,
N(SI)=1.769309046
DEGREES OF FREEDOM 0
T= 1.785827E+03
BP(GAS)=43.475405, BP(C1SI1_BETA)=25.178145, BP(CRISTOBALITE)=68.132315,
BP(C_S)=8.1463948
>>> DATA AT ITERATION 46 FROM STAGE 2
H=-924223.1208, P=100000, N(C)=2.05662232, N(N)=5.18E-4, N(O)=4.005049545,
N(SI)=2.748804598
DEGREES OF FREEDOM 0
T= 2.062937E+03
BP(GAS)=61.976721, BP(C1SI1_BETA)=38.0539, BP(O2SI1_L)=65.955689
>>> DATA AT ITERATION 46 FROM STAGE 3
H=-811300.2201, P=100000, N(C)=1.654746177, N(N)=3.6E-4, N(O)=3.736612053,
N(SI)=2.882953043
DEGREES OF FREEDOM 0
T= 2.083928E+03
BP(GAS)=67.389016, BP(C1SI1_BETA)=35.368572, BP(O2SI1_L)=57.872403
>>> DATA AT ITERATION 46 FROM STAGE 4
H=9249.574053, P=100000, N(C)=0.8820972723, N(N)=2E-4, N(O)=1.926415234,
N(SI)=1.845304889
 DEGREES OF FREEDOM 0
T= 2.223541E+03
BP(GAS)=70.772298, BP(SI_L)=22.471479
================================
>>> DATA AT ITERATION 47 FROM STAGE 1
H=-991640.482, P=100000, N(C)=2.846044262, N(N)=6.784E-4, N(O)=3.815501212,
N(SI)=1.769499804
DEGREES OF FREEDOM 0
T= 1.785827E+03
BP(GAS)=43.475526, BP(C1SI1_BETA)=25.186868, BP(CRISTOBALITE)=68.130704,
BP(C_S)=8.1408477
>>> DATA AT ITERATION 47 FROM STAGE 2
H=-924216.9742, P=100000, N(C)=2.056380486, N(N)=5.18E-4, N(O)=4.00500598,
N(SI)=2.749002889
DEGREES OF FREEDOM 0
T= 2.062955E+03
BP(GAS)=61.978344, BP(C1SI1_BETA)=38.053986, BP(O2SI1_L)=65.955949
>>> DATA AT ITERATION 47 FROM STAGE 3
H=-811302.7545, P=100000, N(C)=1.654749697, N(N)=3.6E-4, N(O)=3.736626714,
N(SI)=2.882963953
DEGREES OF FREEDOM 0
T= 2.083928E+03
BP(GAS)=67.389375, BP(C1SI1_BETA)=35.368625, BP(O2SI1_L)=57.872575
>>> DATA AT ITERATION 47 FROM STAGE 4
H=9247.385767, P=100000, N(C)=0.882098585, N(N)=2E-4, N(O)=1.926420948,
N(SI)=1.845309059
DEGREES OF FREEDOM 0
T= 2.223520E+03
BP(GAS)=70.772524, BP(SI_L)=22.471478
================================
>>> DATA AT ITERATION 48 FROM STAGE 1
H=-991635.1409, P=100000, N(C)=2.845849482, N(N)=6.784E-4, N(O)=3.815461075,
N(SI)=1.769654493
DEGREES OF FREEDOM 0
T= 1.785827E+03
BP(GAS)=43.47562, BP(C1SI1_BETA)=25.193941, BP(CRISTOBALITE)=68.129398,
BP(C_S)=8.1363492
>>> DATA AT ITERATION 48 FROM STAGE 2
H=-924211.9648, P=100000, N(C)=2.056184335, N(N)=5.18E-4, N(O)=4.004970507,
N(SI)=2.749163588
DEGREES OF FREEDOM 0
T= 2.062970E+03
BP(GAS)=61.979656, BP(C1SI1_BETA)=38.054055, BP(O2SI1_L)=65.956158
>>> DATA AT ITERATION 48 FROM STAGE 3
H=-811304.693, P=100000, N(C)=1.654752467, N(N)=3.6E-4, N(O)=3.736638233,
N(SI)=2.882972527
DEGREES OF FREEDOM 0
T= 2.083928E+03
BP(GAS)=67.389663, BP(C1SI1_BETA)=35.368665, BP(O2SI1_L)=57.872705
>>> DATA AT ITERATION 48 FROM STAGE 4
H=9245.72511, P=100000, N(C)=0.8820995815, N(N)=2E-4, N(O)=1.926425286,
N(SI)=1.845312224
DEGREES OF FREEDOM 0
T= 2.223505E+03
BP(GAS)=70.772695, BP(SI_L)=22.471476
================================
>>> DATA AT ITERATION 49 FROM STAGE 1
H=-991630.8024, P=100000, N(C)=2.845691501, N(N)=6.784E-4, N(O)=3.815428432,
N(SI)=1.769779869
DEGREES OF FREEDOM 0
T= 1.785827E+03
BP(GAS)=43.475694, BP(C1SI1_BETA)=25.199675, BP(CRISTOBALITE)=68.128339,
BP(C_S)=8.132703
>>> DATA AT ITERATION 49 FROM STAGE 2
H=-924207.8857, P=100000, N(C)=2.056025321, N(N)=5.18E-4, N(O)=4.004941646,
N(SI)=2.749293761
DEGREES OF FREEDOM 0
T= 2.062982E+03
BP(GAS)=61.980717, BP(C1SI1_BETA)=38.054111, BP(O2SI1_L)=65.956325
>>> DATA AT ITERATION 49 FROM STAGE 3
H=-811306.1758, P=100000, N(C)=1.654754648, N(N)=3.6E-4, N(O)=3.736647289,
N(SI)=2.88297927
DEGREES OF FREEDOM 0
T= 2.083928E+03
BP(GAS)=67.389894, BP(C1SI1_BETA)=35.368695, BP(O2SI1_L)=57.872804
>>> DATA AT ITERATION 49 FROM STAGE 4
H=9244.465401, P=100000, N(C)=0.8821003375, N(N)=2E-4, N(O)=1.926428577,
N(SI)=1.845314626
DEGREES OF FREEDOM 0
T= 2.223493E+03
BP(GAS)=70.772825, BP(SI_L)=22.471475
================================
>>> DATA AT ITERATION 50 FROM STAGE 1
H=-991627.2804, P=100000, N(C)=2.845563434, N(N)=6.784E-4, N(O)=3.815401904,
N(SI)=1.769881439
DEGREES OF FREEDOM 0
T= 1.785827E+03
BP(GAS)=43.475751, BP(C1SI1_BETA)=25.204319, BP(CRISTOBALITE)=68.127481,
BP(C_S)=8.129749
>>> DATA AT ITERATION 50 FROM STAGE 2
H=-924204.5667, P=100000, N(C)=2.055896476, N(N)=5.18E-4, N(O)=4.004918183,
N(SI)=2.749399158
DEGREES OF FREEDOM 0
T= 2.062992E+03
BP(GAS)=61.981574, BP(C1SI1_BETA)=38.054155, BP(O2SI1_L)=65.95646
>>> DATA AT ITERATION 50 FROM STAGE 3
H=-811307.31, P=100000, N(C)=1.654756366, N(N)=3.6E-4, N(O)=3.736654414,
N(SI)=2.882984576
DEGREES OF FREEDOM 0
T= 2.083928E+03
BP(GAS)=67.39008, BP(C1SI1_BETA)=35.368718, BP(O2SI1_L)=57.872879
>>> DATA AT ITERATION 50 FROM STAGE 4
H=9243.510278, P=100000, N(C)=0.8821009109, N(N)=2E-4, N(O)=1.926431073,
N(SI)=1.845316447
DEGREES OF FREEDOM 0
T= 2.223484E+03
BP(GAS)=70.772924, BP(SI_L)=22.471475
================================
REACTOR: @@ Use POLY-3 to list the constitution in each segment
REACTOR: GO P-3
15:06:58,447 [Thread-0] INFO StandaloneLicenseController: Checking out license for: Thermo-Calc
POLY: L-E
OUTPUT TO SCREEN OR FILE /SCREEN/:
Options /VWCS/: VWCS
Output from POLY-3, equilibrium = 1004, label A0 , database: SSUB6
Conditions:
H=9243.510278, P=100000, N(C)=0.8821009109, N(N)=2E-4, N(O)=1.926431073,
N(SI)=1.845316447
DEGREES OF FREEDOM 0
Temperature 2223.48 K ( 1950.33 C), Pressure 1.000000E+05
Number of moles of components 4.65405E+00, Mass in grams 9.32444E+01
Total Gibbs energy -1.35902E+06, Enthalpy 9.24351E+03, Volume 3.56321E-01
Component Moles W-Fraction Activity Potential Ref.stat
C 8.8210E-01 1.1363E-01 5.0909E-03 -9.7618E+04 SER
N 2.0000E-04 3.0044E-05 8.4815E-09 -3.4359E+05 SER
O 1.9264E+00 3.3054E-01 1.4658E-13 -5.4632E+05 SER
SI 1.8453E+00 5.5581E-01 1.5640E-03 -1.1944E+05 SER
GAS Status ENTERED Driving force 0.0000E+00
Moles 3.8539E+00, Mass 7.0773E+01, Volume fraction 1.0000E+00 Mass fractions:
O 4.35491E-01 SI 4.14766E-01 C 1.49703E-01 N 3.95829E-05
Constitution:
O1SI1 5.41812E-01 C1O2 2.03424E-05 C 2.35255E-10 O2 9.78883E-14
C1O1 4.57645E-01 O2SI1 1.70445E-06 N1O1 7.37237E-11
SI 4.69570E-04 C1SI1 3.44134E-09 C3 4.10874E-12
N2 5.18835E-05 O 9.79767E-10 C2 3.46774E-12
SI_L Status ENTERED Driving force 0.0000E+00
Moles 8.0012E-01, Mass 2.2471E+01, Volume fraction 0.0000E+00 Mass fractions:
SI 1.00000E+00 C 0.00000E+00 O 0.00000E+00 N 0.00000E+00
POLY: @@ This equilibrium is valid for the fourth segment. Note it is
POLY: @@ identified with number 1004. The other have numbers 1001,
POLY: @@ 1002 and 1003.
POLY:
POLY: go sys
15:06:58,674 [Thread-0] INFO StandaloneLicenseController: Releasing license for: Thermo-Calc
SYS: set-inter
SYS:
tcex26

SYS:About

Thermo-Calc / DICTRA is software package for calculation of phase diagrams,

simulation of phase transformation kinetics and much more.

Copyright Foundation for Computational Thermodynamics,

Stockholm, Sweden

Software running on Windows 64-bit wordlength

Compiler: unknown compiler
License library version: 9.7.0.0036
Linked: Tue Oct 15 12:24:46 2024

SYS:SYS:MACRO
SYS: set-echo
SYS:
SYS: @@ The As-Ga phase diagram: Plotting the partial pressures
SYS: @@ of a gas species
SYS:
SYS: @@ This is an example of plotting the partial pressures
SYS: @@ of a gas species along the solubility lines in the As-Ga
SYS: @@ phase diagram. The calculation makes it possible to monitor
SYS: @@ the input gases to a process of depositing solid As-Ga.
SYS:
SYS: set-log ex26,,,,
SYS: go da
... the command in full is GOTO_MODULE
15:07:55,363 [Thread-0] INFO LicenseManager: Initializing user: [email protected]
15:07:55,373 [Thread-0] INFO LicenseController: Running License Spring in DEV environment.
15:07:56,492 [Thread-0] INFO LicenseManager: There is an activated standalone license for [email protected] for TC-
Application
THERMODYNAMIC DATABASE module
Database folder:
C:\jenkins\workspace\dev_pipeline\generate_console_examples\databases\data
Current database: Steels/Fe-Alloys v11.0

VA /- DEFINED
DICTRA_FCC_A1 REJECTED
TDB_TCFE11: @@ The data is taken from the pg35 database
TDB_TCFE11:
TDB_TCFE11: sw
... the command in full is SWITCH_DATABASE
Use one of these databases

TCFE11 = Steels/Fe-Alloys v11.0

TCFE9 = Steels/Fe-Alloys v9.3
SSOL7 = SGTE Alloy Solutions v7.0
SSOL6 = SGTE Alloy Solutions v6.0
SSUB6 = SGTE Substances v6.0
TCOX13 = Metal Oxide Solutions v13.0
TCOX12 = Metal Oxide Solutions v12.0
TCOX11 = Metal Oxide Solutions v11.1
FEDEMO = Iron Demo Database v5.0
ALDEMO = Aluminum Demo Database v5.0
OXDEMO = Oxide Demo Database v5.0
SUBDEMO = Substance Demo Database v1.0
PAQ2 = Public Aqueous Solution (SIT) v2.5
PG35 = PG35 Binary Semi-Conductors v1.3
MALDEMO = Al-Alloys Mobility demo database v3.0
USER = User defined Database
DATABASE NAME /TCFE11/: pg35
Current database: PG35 Binary Semi-Conductors v1.3
VA DEFINED
AL1G AL2G ALASG
ALPG ALP2G ALSBG
REJECTED
AS1G ASGAG ASING
AS2G AS3G AS4G
REJECTED
GA1G GA2G GAPG
GA1SBG GA1SB2G REJECTED
IN1G IN2G INPG
INSBG INSB2G REJECTED
P1G P2G P4G
SB1G SB2G SB3G
SB4G REJECTED
TDB_PG35: d-sys as ga
... the command in full is DEFINE_SYSTEM
AS GA DEFINED
TDB_PG35: @@ Reject all but the stable phases in this system
TDB_PG35: rej ph /all
... the command in full is REJECT
GAS:G LIQUID:L FCC_A1
HCP_A3 FCC_B3 BCT_A5
BCT_A6 P_RED ASP
RHOMBO_A7 ORTHO GA_GAMMA
REJECTED
TDB_PG35: rest ph liq rhom ortho fcc_b3 gas:g
... the command in full is RESTORE
LIQUID:L RHOMBO_A7 ORTHO
FCC_B3 GAS:G RESTORED
TDB_PG35: l-sys
... the command in full is LIST_SYSTEM
ELEMENTS, SPECIES, PHASES OR CONSTITUENTS: /CONSTITUENT/: CONSTITUENTS
GAS:G :AS1 AS2 AS3 AS4 AS1GA1 GA1 GA2:
> Gaseous mixture phase: using the Ideal EOS & Mixing Model
LIQUID:L :AS GA:
> Liquid mixture phase: Metallic species Al-As-Ga-In-P-Sb
FCC_B3 :GA:AS:
> FCC_B3 solution phase: for the complete Al-As-Ga-In-P-Sb system
RHOMBO_A7 :AS:
> RHOMBO_A7 solution phase: for the As-Sb binary join only
ORTHO :GA:
TDB_PG35:Hit RETURN to continue
TDB_PG35: get
... the command in full is GET_DATA
15:07:57,307 [Thread-0] INFO JavaWrapper: *** Invoking Gibbs Energy System v6 ***
REINITIATING GES .....
 ELEMENTS .....
SPECIES ......
PHASES .......
PARAMETERS ...
FUNCTIONS ....
Use the command LIST_REFERENCES to see the list of references for assessed data
-OK-
TDB_PG35: go p-3
... the command in full is GOTO_MODULE
15:07:57,671 [Thread-0] INFO StandaloneLicenseController: Checking out license for: Thermo-Calc
POLY version 3.32
POLY: @@ Set conditions at the As rich side of the system. We want
POLY: @@ to calculate the metastable system without gas phase but
POLY: @@ then plot the gas constitution. Set gas to be dormant.
POLY:
POLY: s-c t=1200 p=1e5 n=1 x(ga)=.3
... the command in full is SET_CONDITION
POLY: c-s p gas=dor
... the command in full is CHANGE_STATUS
POLY: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Using global minimization procedure
Calculated 212 grid points in 1 s
Found the set of lowest grid points in 0 s
Calculated POLY solution 0 s, total time 1 s
POLY: l-e
... the command in full is LIST_EQUILIBRIUM
OUTPUT TO SCREEN OR FILE /SCREEN/:
Options /VWCS/: x
Output from POLY-3, equilibrium = 1, label A0 , database: PG35
Conditions:
T=1200, P=100000, N=1, X(GA)=0.3
DEGREES OF FREEDOM 0
Temperature 1200.00 K ( 926.85 C), Pressure 1.000000E+05
Number of moles of components 1.00000E+00, Mass in grams 7.33623E+01
Total Gibbs energy -8.75968E+04, Enthalpy 1.20850E+04, Volume 0.00000E+00
Component Moles M-Fraction Activity Potential Ref.stat
AS 7.0000E-01 7.0000E-01 1.2211E-03 -6.6929E+04 SER
GA 3.0000E-01 3.0000E-01 1.2244E-06 -1.3582E+05 SER
GAS Status DORMANT Driving force 8.1507E-01
Moles 0.0000E+00, Mass 0.0000E+00, Volume fraction 0.0000E+00 Mole fractions:
AS 1.00000E+00 GA 9.09718E-11
Constitution:
AS4 9.80210E-01 AS3 2.00768E-03 GA1 3.55191E-10 GA2 1.87160E-17
AS2 1.77817E-02 AS1 2.30505E-07 AS1GA1 5.27773E-12
LIQUID Status ENTERED Driving force 0.0000E+00
Moles 5.0575E-01, Mass 3.7617E+01, Volume fraction 0.0000E+00 Mole fractions:
AS 8.95449E-01 GA 1.04551E-01
FCC_B3 Status ENTERED Driving force 0.0000E+00
Moles 4.9425E-01, Mass 3.5745E+01, Volume fraction 0.0000E+00 Mole fractions:
AS 5.00000E-01 GA 5.00000E-01
POLY:Hit RETURN to continue
POLY: @@ Note that the gas would like to be stable (driving force
POLY: @@ positive) but it is not allowed to form as it is dormant.
POLY:
POLY: l-st ph
... the command in full is LIST_STATUS
*** STATUS FOR ALL PHASES
PHASE STATUS DRIVING FORCE MOLES
FCC_B3 ENTERED 0.000000E+00 4.942461E-01
LIQUID ENTERED 0.000000E+00 5.057539E-01
RHOMBO_A7 ENTERED -4.059045E-01 0.000000E+00
ORTHO ENTERED -6.644230E+00 0.000000E+00
GAS DORMANT 8.150658E-01
POLY: @@ The phase diagram is calculated with the composition and
POLY: @@ temperature on the axis as usual
POLY: s-a-v 1 x(ga)
... the command in full is SET_AXIS_VARIABLE
Min value /0/: 0
Max value /1/: 1
Increment /.025/: .025
POLY: s-a-v 2 t
... the command in full is SET_AXIS_VARIABLE
Min value /0/: 300
Max value /1/: 2000
Increment /42.5/: 25
POLY: @@ For an explanation of these symbols see below
POLY: ent fun pas1=0.4343*lnacr(as1,gas);
... the command in full is ENTER_SYMBOL
POLY: ent fun pas2=0.4343*lnacr(as2,gas);
... the command in full is ENTER_SYMBOL
POLY: ent fun pas3=0.4343*lnacr(as3,gas);
... the command in full is ENTER_SYMBOL
POLY: ent fun pas4=0.4343*lnacr(as4,gas);
... the command in full is ENTER_SYMBOL
POLY: ent fun pasga=0.4343*lnacr(as1ga1,gas);
... the command in full is ENTER_SYMBOL
POLY: ent fun pga1=0.4343*lnacr(ga1,gas);
... the command in full is ENTER_SYMBOL
POLY: ent tab pp
... the command in full is ENTER_SYMBOL
Variable(s): pas1 pas2 pas3 pas4 pasga pga1;
POLY:
POLY: l-sym
... the command in full is LIST_SYMBOLS
DEFINED FUNCTIONS AND VARIABLES%
PAS1=.4343*LNACR(AS1,GAS)
PAS2=.4343*LNACR(AS2,GAS)
PAS3=.4343*LNACR(AS3,GAS)
PAS4=.4343*LNACR(AS4,GAS)
PASGA=.4343*LNACR(AS1GA1,GAS)
PGA1=.4343*LNACR(GA1,GAS)
DEFINED TABLES
PP=PAS1, PAS2, PAS3, PAS4, PASGA, PGA1
POLY:Hit RETURN to continue
POLY: ent fun dd=0.4343*dgf(gas);
... the command in full is ENTER_SYMBOL
POLY: ent fun qas1=log10(y(gas,as1))+dd;
... the command in full is ENTER_SYMBOL
POLY: ent fun qas2=log10(y(gas,as2))+dd;
... the command in full is ENTER_SYMBOL
POLY: ent fun qas3=log10(y(gas,as3))+dd;
... the command in full is ENTER_SYMBOL
POLY: ent fun qas4=log10(y(gas,as4))+dd;
... the command in full is ENTER_SYMBOL
POLY: ent fun qasga=log10(y(gas,as1ga1))+dd;
... the command in full is ENTER_SYMBOL
POLY: ent fun qga1=log10(y(gas,ga1))+dd;
... the command in full is ENTER_SYMBOL
POLY: ent tab qq
... the command in full is ENTER_SYMBOL
Variable(s): qas1 qas2 qas3 qas4 qasga qga1;
POLY:
POLY: ent fun it=1000/T;
... the command in full is ENTER_SYMBOL
POLY: save tcex26 y
... the command in full is SAVE_WORKSPACES
POLY: l-sym
... the command in full is LIST_SYMBOLS
DEFINED FUNCTIONS AND VARIABLES%
PAS1=.4343*LNACR(AS1,GAS)
PAS2=.4343*LNACR(AS2,GAS)
PAS3=.4343*LNACR(AS3,GAS)
PAS4=.4343*LNACR(AS4,GAS)
PASGA=.4343*LNACR(AS1GA1,GAS)
PGA1=.4343*LNACR(GA1,GAS)
DD=.4343*DGF(GAS)
QAS1= LOG10(Y(GAS,AS1) )+DD
QAS2= LOG10(Y(GAS,AS2) )+DD
QAS3= LOG10(Y(GAS,AS3) )+DD
QAS4= LOG10(Y(GAS,AS4) )+DD
QASGA= LOG10(Y(GAS,AS1GA1) )+DD
QGA1= LOG10(Y(GAS,GA1) )+DD
IT=1000/T
DEFINED TABLES
PP=PAS1, PAS2, PAS3, PAS4, PASGA, PGA1
QQ=QAS1, QAS2, QAS3, QAS4, QASGA, QGA1
POLY:Hit RETURN to continue
POLY: @@ Map follows all lines in the phase diagram
POLY: map
Version S mapping is selected
Generating start equilibrium 1
Generating start equilibrium 2
Generating start equilibrium 3
Generating start equilibrium 4
Generating start equilibrium 5
Generating start equilibrium 6
Generating start equilibrium 7
Generating start equilibrium 8
Generating start equilibrium 9
Generating start equilibrium 10
Generating start equilibrium 11
Generating start equilibrium 12
Organizing start points
Using ADDED start equilibria
Generating start point 1
Generating start point 2
Generating start point 3
Generating start point 4
Generating start point 5
Generating start point 6
Generating start point 7
Generating start point 8
Generating start point 9
Generating start point 10
Working hard
Generating start point 11
Generating start point 12
Generating start point 13
Generating start point 14
Generating start point 15
Generating start point 16
Generating start point 17
Generating start point 18
Generating start point 19
Generating start point 20
Working hard
Generating start point 21
Generating start point 22
Generating start point 23
Generating start point 24
Generating start point 25
Generating start point 26
Generating start point 27
Generating start point 28
Phase region boundary 1 at: 2.500E-01 3.100E+02
** FCC_B3
RHOMBO_A7
Calculated.. 2 equilibria
Terminating at axis limit.
Phase region boundary 2 at: 2.500E-01 3.000E+02
** FCC_B3
RHOMBO_A7
Calculated. 32 equilibria
Phase region boundary 3 at: 2.500E-01 1.067E+03
** LIQUID
** FCC_B3
RHOMBO_A7
Phase region boundary 4 at: 2.345E-02 1.067E+03
** LIQUID
RHOMBO_A7
Calculated 10 equilibria
Phase region boundary 5 at: 2.734E-01 1.067E+03
** LIQUID
FCC_B3
Calculated. 101 equilibria
Phase region boundary 6 at: 7.500E-01 3.029E+02
** LIQUID
FCC_B3
** ORTHO
Phase region boundary 7 at: 7.500E-01 3.029E+02
FCC_B3
** ORTHO
Calculated.. 2 equilibria
Terminating at axis limit.
Phase region boundary 8 at: 1.000E+00 3.029E+02
LIQUID
** ORTHO
Calculated 12 equilibria
Phase region boundary 9 at: 2.500E-01 3.100E+02
** FCC_B3
RHOMBO_A7
Calculated. 32 equilibria
Terminating at known equilibrium
Phase region boundary 10 at: 2.500E-01 3.100E+02
** FCC_B3
RHOMBO_A7
Calculated.. 2 equilibria
Terminating at known equilibrium
Terminating at axis limit.
Phase region boundary 11 at: 2.500E-01 3.100E+02
** FCC_B3
RHOMBO_A7
Calculated. 32 equilibria
Terminating at known equilibrium
Phase region boundary 12 at: 2.500E-01 3.100E+02
** FCC_B3
RHOMBO_A7
Calculated.. 2 equilibria
Terminating at known equilibrium
Terminating at axis limit.
Phase region boundary 13 at: 2.500E-01 3.100E+02
** FCC_B3
RHOMBO_A7
Calculated. 32 equilibria
Terminating at known equilibrium
Phase region boundary 14 at: 7.500E-01 3.100E+02
LIQUID
** FCC_B3
Calculated. 2 equilibria
Terminating at known equilibrium
Phase region boundary 15 at: 7.500E-01 3.100E+02
LIQUID
** FCC_B3
Calculated. 100 equilibria
Terminating at known equilibrium
Phase region boundary 16 at: 7.500E-01 3.100E+02
LIQUID
** FCC_B3
Calculated. 2 equilibria
Terminating at known equilibrium
Phase region boundary 17 at: 7.500E-01 3.100E+02
LIQUID
** FCC_B3
Calculated. 100 equilibria
Terminating at known equilibrium
Phase region boundary 18 at: 7.500E-01 3.100E+02
LIQUID
** FCC_B3
Calculated. 2 equilibria
Terminating at known equilibrium
Phase region boundary 19 at: 7.500E-01 3.100E+02
LIQUID
** FCC_B3
Calculated. 100 equilibria
Terminating at known equilibrium
Phase region boundary 20 at: 2.500E-01 8.700E+02
** FCC_B3
RHOMBO_A7
Calculated.. 24 equilibria
Terminating at known equilibrium
Terminating at axis limit.
Phase region boundary 21 at: 2.500E-01 8.700E+02
** FCC_B3
RHOMBO_A7
Calculated. 9 equilibria
Terminating at known equilibrium
Phase region boundary 22 at: 7.492E-01 8.700E+02
LIQUID
** FCC_B3
Calculated. 24 equilibria
Terminating at known equilibrium
Phase region boundary 23 at: 7.492E-01 8.700E+02
LIQUID
** FCC_B3
Calculated. 81 equilibria
Terminating at known equilibrium
Phase region boundary 24 at: 3.939E-01 1.430E+03
LIQUID
 ** FCC_B3
Calculated. 18 equilibria
Terminating at known equilibrium
Phase region boundary 25 at: 3.939E-01 1.430E+03
LIQUID
** FCC_B3
Calculated. 87 equilibria
Terminating at known equilibrium
Phase region boundary 26 at: 6.143E-01 1.430E+03
LIQUID
** FCC_B3
Calculated. 50 equilibria
Terminating at known equilibrium
Phase region boundary 27 at: 6.143E-01 1.430E+03
LIQUID
** FCC_B3
Calculated. 55 equilibria
Terminating at known equilibrium
Phase region boundary 28 at: 5.000E-03 1.086E+03
LIQUID
** RHOMBO_A7
Calculated 15 equilibria
Phase region boundary 29 at: 5.000E-03 1.086E+03
LIQUID
** RHOMBO_A7
Calculated. 3 equilibria
Terminating at known equilibrium
Phase region boundary 30 at: 4.183E-01 1.463E+03
LIQUID
** FCC_B3
Calculated. 21 equilibria
Terminating at known equilibrium
Phase region boundary 31 at: 4.183E-01 1.463E+03
LIQUID
** FCC_B3
Calculated. 67 equilibria
Terminating at known equilibrium
Phase region boundary 32 at: 5.817E-01 1.468E+03
LIQUID
** FCC_B3
Calculated. 34 equilibria
Terminating at known equilibrium
Phase region boundary 33 at: 5.817E-01 1.468E+03
LIQUID
** FCC_B3
Calculated. 54 equilibria
Terminating at known equilibrium
Phase region boundary 34 at: 7.450E-01 9.995E+02
LIQUID
** FCC_B3
Calculated. 74 equilibria
Terminating at known equilibrium
Phase region boundary 35 at: 7.450E-01 9.995E+02
LIQUID
** FCC_B3
Calculated. 29 equilibria
Terminating at known equilibrium
*** BUFFER SAVED ON FILE: c:\jenkins\workspace\dev_pipeline\generate_console_examples\examples\tcex26\tcex26.POLY3
CPU time for mapping 7 seconds
POLY: @@ Now we plot this in the post processor
POLY: post
POLY-3 POSTPROCESSOR VERSION 3.2
Setting automatic diagram axes
POST: s-d-a x m-f ga
... the command in full is SET_DIAGRAM_AXIS
POST: s-d-a y t
... the command in full is SET_DIAGRAM_AXIS
POST: s-l d
... the command in full is SET_LABEL_CURVE_OPTION
POST:
POST: set-title example 26a
POST:
POST: SET_EXP_FILE_FORMAT 5
POST: MAKE c:\jenkins\workspace\dev_pipeline\generate_console_examples/unite/distribution\macroResult.exp Y
... the command in full is MAKE_EXPERIMENTAL_DATAFI
POST: SET_EXP_FILE_FORMAT 10
POST:
POST: plot
... the command in full is PLOT_DIAGRAM
POST:
POST:Hit RETURN to continue
POST: @@ This is the traditional phase diagram.
POST:
POST: @@ Now those who work with this system is interesting to
POST: @@ know the partial pressures of the different gas species
POST: @@ along the solubility lines. As Thermo-Calc saves the
POST: @@ complete description of all tie-lines calculated in a
POST: @@ MAP or STEP command, even for dormat phases, we can
POST: @@ now plot these.
POST:
POST: @@ The partial pressures of a species in the gas is equal
POST: @@ to the fraction of that species if the gas is stable
POST: @@ (Dalton's law). If the gas is not stable then add the
POST: @@ driving force per formula unit of the gas (the formula
POST: @@ unit depends on the species).
POST:
POST: @@ We can directly get the activity of a gas species using
POST: @@ the state variable acr(species,gas) which has as
POST: @@ reference state a pure gas of the species itself. The
POST: @@ state variable lnacr(species,gas) is the natural logarithm
POST: @@ of this quantity. To make it into log10, multiply by 0.4343
POST:
POST: s-d-a y pp
... the command in full is SET_DIAGRAM_AXIS
COLUMN NUMBER /*/:
POST: @@ Plot againt the inverse of temperature
POST: s-d-a x it
... the command in full is SET_DIAGRAM_AXIS
POST: l-sy
... the command in full is LIST_SYMBOLS
DEFINED CONSTANTS
ZERO=0
DEFINED FUNCTIONS AND VARIABLES%
PAS1=.4343*LNACR(AS1,GAS)
PAS2=.4343*LNACR(AS2,GAS)
PAS3=.4343*LNACR(AS3,GAS)
PAS4=.4343*LNACR(AS4,GAS)
PASGA=.4343*LNACR(AS1GA1,GAS)
PGA1=.4343*LNACR(GA1,GAS)
DD=.4343*DGF(GAS)
QAS1= LOG10(Y(GAS,AS1) )+DD
QAS2= LOG10(Y(GAS,AS2) )+DD
QAS3= LOG10(Y(GAS,AS3) )+DD
QAS4= LOG10(Y(GAS,AS4) )+DD
QASGA= LOG10(Y(GAS,AS1GA1) )+DD
QGA1= LOG10(Y(GAS,GA1) )+DD
IT=1000/T
TEMP_C=T-273.15
DEFINED TABLES
PP=PAS1, PAS2, PAS3, PAS4, PASGA, PGA1
QQ=QAS1, QAS2, QAS3, QAS4, QASGA, QGA1
POST: set-title example 26b
POST:
POST:
POST: SET_EXP_FILE_FORMAT 5
POST: MAKE c:\jenkins\workspace\dev_pipeline\generate_console_examples/unite/distribution\macroResult.exp Y
... the command in full is MAKE_EXPERIMENTAL_DATAFI
POST: SET_EXP_FILE_FORMAT 10
POST:
POST: plot
... the command in full is PLOT_DIAGRAM
POST:
POST:Hit RETURN to continue
POST: @@ Now make the plot readable by adding axis text and labels
POST: s-s x n 0.5 1.5
... the command in full is SET_SCALING_STATUS
POST: s-s y n -25 5
... the command in full is SET_SCALING_STATUS
POST: s-a-text x n 1000/T
... the command in full is SET_AXIS_TEXT_STATUS
POST: s-a-text y n Partial Pressure
... the command in full is SET_AXIS_TEXT_STATUS
POST: s-lab d
... the command in full is SET_LABEL_CURVE_OPTION
POST: set-title example 26c
POST:
POST:
POST: SET_EXP_FILE_FORMAT 5
POST: MAKE c:\jenkins\workspace\dev_pipeline\generate_console_examples/unite/distribution\macroResult.exp Y
... the command in full is MAKE_EXPERIMENTAL_DATAFI
POST: SET_EXP_FILE_FORMAT 10
POST:
POST: plot
... the command in full is PLOT_DIAGRAM

POST:
POST: set-interactive
... the command in full is SET_INTERACTIVE_MODE
POST:
tcex27

SYS:About

Thermo-Calc / DICTRA is software package for calculation of phase diagrams,

simulation of phase transformation kinetics and much more.

Copyright Foundation for Computational Thermodynamics,

Stockholm, Sweden

Software running on Windows 64-bit wordlength

Compiler: unknown compiler
License library version: 9.7.0.0036
Linked: Tue Oct 15 12:24:46 2024

SYS:SYS:MACRO
SYS: set-echo
SYS:
SYS: @@ Calculating chemical vapor depositions (CVD
SYS:
SYS: @@ Note that a SSUB database license is required
SYS: @@ to run the example.
SYS:
SYS: @@ Get data from the database
SYS: set-log ex27,,,,
SYS: go da
... the command in full is GOTO_MODULE
15:08:59,176 [Thread-0] INFO LicenseManager: Initializing user: [email protected]
15:08:59,191 [Thread-0] INFO LicenseController: Running License Spring in DEV environment.
15:09:00,247 [Thread-0] INFO LicenseManager: There is an activated standalone license for [email protected] for TC-
Application
THERMODYNAMIC DATABASE module
Database folder:
C:\jenkins\workspace\dev_pipeline\generate_console_examples\databases\data
Current database: Steels/Fe-Alloys v11.0

VA /- DEFINED
DICTRA_FCC_A1 REJECTED
TDB_TCFE11: sw ssub6
... the command in full is SWITCH_DATABASE
Current database: SGTE Substances v6.0

VA DEFINED

*** WARNING: This database cannot be used with GES6, temporarily reverting to G
ES5

TDB_SSUB6:
TDB_SSUB6: d-sys h cl ar w si
... the command in full is DEFINE_SYSTEM
H CL AR
W SI DEFINED
TDB_SSUB6: get
... the command in full is GET_DATA
REINITIATING GES .....
ELEMENTS .....
SPECIES ......
PHASES .......
PARAMETERS ...
FUNCTIONS ....

Use the command LIST_REFERENCES to see the list of references for assessed data
-OK-
TDB_SSUB6:
TDB_SSUB6: @@ Calculations are made in POLY-3 module
TDB_SSUB6: go p-3
... the command in full is GOTO_MODULE
15:09:01,120 [Thread-0] INFO StandaloneLicenseController: Checking out license for: Thermo-Calc
POLY version 3.32
POLY:
POLY: @@ Very many stoichiometric phases can make equilibrium calculations
POLY: @@ difficult. Setting a very high maximum number of grid points can
POLY: @@ avoid this.
POLY: adv g y 10000000
... the command in full is ADVANCED_OPTIONS
Settings for global minimization:
POLY:
POLY: @@ In POLY-3 you define new components
POLY: def-com ar cl4w1 cl2h2si1 h2 cl1h1
... the command in full is DEFINE_COMPONENTS
POLY: l-st c
... the command in full is LIST_STATUS
*** STATUS FOR ALL COMPONENTS
COMPONENT STATUS REF. STATE T(K) P(Pa)
VA ENTERED SER
AR ENTERED SER
CL4W1 ENTERED SER
CL2H2SI1 ENTERED SER
H2 ENTERED SER
CL1H1 ENTERED SER
POLY:Hit RETURN to continue
POLY:
POLY: @@ Set conditions for input of gases. The best way is
POLY: @@ to set amounts equal to moles/minutes, for example.
POLY: @@ In this case we had initial partial pressures of
POLY: @@ argon 0.9 atm, WCL4 1e-5..0.1 SiH2Cl2 1e-5..0.1 unknown
POLY: @@ presure of H2. Should be no addition of HCl nor Cl but
POLY: @@ added a small addition of Cl1H1 to get equilibrium to
POLY: @@ converge.
POLY: s-c n=1 x(ar)=.9 x(cl2h2si)=1e-3 x(cl4w)=.001 x(cl1h1)=1e-12
... the command in full is SET_CONDITION
POLY:
POLY: @@ At the reaction zone T=1000 and total pressure is 1 atm
POLY: s-c t=1000 p=101325
... the command in full is SET_CONDITION
POLY: l-c
... the command in full is LIST_CONDITIONS
N=1, X(AR)=0.9, X(CL2H2SI1)=1E-3, X(CL4W1)=1E-3, X(CL1H1)=1E-12, T=1000,
P=101325
 DEGREES OF FREEDOM 0
POLY:
POLY: @@ Save the file, then calculate and list the results
POLY: save tcex27 y
... the command in full is SAVE_WORKSPACES
POLY: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Using global minimization procedure
Calculated 8347817 grid points in 26 s
Found the set of lowest grid points in 1 s
Calculated POLY solution 0 s, total time 27 s
POLY: l-e
... the command in full is LIST_EQUILIBRIUM
OUTPUT TO SCREEN OR FILE /SCREEN/:
Options /VWCS/: VWCS
Output from POLY-3, equilibrium = 1, label A0 , database: SSUB6
Conditions:
N=1, X(AR)=0.9, X(CL2H2SI1)=1E-3, X(CL4W1)=1E-3, X(CL1H1)=1E-12, T=1000,
P=101325
DEGREES OF FREEDOM 0
Temperature 1000.00 K ( 726.85 C), Pressure 1.013250E+05
Number of moles of components 1.00000E+00, Mass in grams 3.65774E+01
Total Gibbs energy -1.67561E+05, Enthalpy 1.45855E+04, Volume 8.21892E-02
Component Moles W-Fraction Activity Potential Ref.stat
AR 9.0000E-01 9.8293E-01 2.0867E-09 -1.6619E+05 SER
CL4W1 1.0000E-03 8.9034E-03 8.9672E-57 -1.0730E+06 SER
CL2H2SI1 1.0000E-03 2.7615E-03 1.5207E-40 -7.6231E+05 SER
H2 9.8000E-02 5.4008E-03 2.4479E-09 -1.6486E+05 SER
CL1H1 1.0022E-12 9.9900E-13 1.9600E-18 -3.3901E+05 SER
GAS Status ENTERED Driving force 0.0000E+00
Moles 1.0016E+00, Mass 3.6377E+01, Volume fraction 1.0000E+00 Mass fractions:
AR 9.88357E-01 CL1H1 5.21203E-03 CL4W1 1.31332E-10
H2 5.31980E-03 CL2H2SI1 1.11068E-03
Constitution:
AR 8.98562E-01 CL 3.03070E-11 H1SI1 1.54528E-17
H2 9.65533E-02 CL1H1SI1 2.25619E-11 SI 2.70199E-19
CL1H1 4.48535E-03 CL2W1 1.46463E-11 H6SI2 1.36833E-22
CL4SI1 3.16220E-04 H4SI1 6.03281E-12 CL5W1 4.37795E-24
CL3H1SI1 7.81990E-05 CL1SI1 1.41372E-12 SI2 1.26468E-26
CL1H3SI1 4.29796E-06 CL2 6.15724E-15 CL1W1 1.35601E-30
CL2H2SI1 3.50040E-07 H3SI1 4.22110E-16 SI3 1.15600E-30
CL2SI1 2.90182E-07 H2SI1 3.80095E-16 W 1.00000E-30
CL3SI1 3.29494E-09 CL4W1 1.12601E-16 CL10W2 1.00000E-30
H 7.01220E-10 CL3W1 1.62069E-17 CL6W1 1.00000E-30
SI3W5_S Status ENTERED Driving force 0.0000E+00
Moles-1.6000E-03, Mass 2.0070E-01, Volume fraction 0.0000E+00 Mass fractions:
CL4W1 1.62262E+00 H2 2.00876E-02 CL1H1 -9.44672E-01
CL2H2SI1 3.01962E-01 AR 0.00000E+00
POLY:Hit RETURN to continue
POLY: @@ Now set axis to vary along the input amounts of WCl4
POLY: @@ and SiH2Cl2. Use a logarithmic step as the magnitudes
POLY: @@ vary. Note that a limit equal to zero should not be
POLY: @@ used with log.axis
POLY:
POLY: s-a-v 1 x(cl2h2si)
... the command in full is SET_AXIS_VARIABLE
Min value /0/: 1e-8
Max value /1/: 0.02
Increment /4.9999975E-04/: 2.0*
Logarithmic step set
POLY: s-a-v 2 x(cl4w)
... the command in full is SET_AXIS_VARIABLE
Min value /0/: 1e-8
Max value /1/: 0.02
Increment /4.9999975E-04/: 2.0*
Logarithmic step set
POLY: @@ Add with both direction and continuation ">" to be
POLY: @@ sure to get all lines
POLY: add
... the command in full is ADD_INITIAL_EQUILIBRIUM
Direction /Default/: 2>
POLY: add -2>
... the command in full is ADD_INITIAL_EQUILIBRIUM
POLY: l-ax
... the command in full is LIST_AXIS_VARIABLE
Axis No 1: X(CL2H2SI1) Min: 1E-8 Max: 2E-2 Inc: 2*
Axis No 2: X(CL4W1) Min: 1E-8 Max: 2E-2 Inc: 2*
POLY: li-in
... the command in full is LIST_INITIAL_EQUILIBRIA
No 1 +2> N=1., X(AR)=0.9, X(CL2H2SI1)=1E-3, X(CL4W1)=1E-3,
X(CL1H1)=1.0021662E-12, T=1000, P=101325
No 2 -2> N=1., X(AR)=0.9, X(CL2H2SI1)=1E-3, X(CL4W1)=1E-3,
X(CL1H1)=1.0021281E-12, T=1000, P=101325
POLY:Hit RETURN to continue
POLY: @@
POLY: @@ Save again with the start point before mapping
POLY: save tcex27 y
... the command in full is SAVE_WORKSPACES
POLY: map
Version S mapping is selected
Organizing start points
Using ADDED start equilibria
Tie-lines not in the plane of calculation
Generating start point 1
Generating start point 2
Generating start point 3
Generating start point 4
Generating start point 5
Generating start point 6
Generating start point 7
Generating start point 8
Generating start point 9
Generating start point 10
Working hard
Generating start point 11
Generating start point 12
Generating start point 13
Generating start point 14
Generating start point 15
Generating start point 16
Generating start point 17
Generating start point 18
Phase region boundary 1 at: 1.435E-02 1.970E-03
GAS
SI2W1_S
** SI_S
Calculated 71 equilibria
Phase region boundary 2 at: 1.435E-02 1.970E-03
GAS
SI2W1_S
** SI_S
Calculated.. 2 equilibria
Terminating at axis limit.
Phase region boundary 3 at: 2.000E-02 2.810E-03
GAS
SI2W1_S
** SI_S
Calculated 71 equilibria
Phase region boundary 4 at: 9.344E-03 1.970E-03
GAS
SI2W1_S
** SI3W5_S
Calculated 80 equilibria
Phase region boundary 5 at: 9.344E-03 1.970E-03
GAS
SI2W1_S
** SI3W5_S
Calculated.. 3 equilibria
Terminating at axis limit.
Phase region boundary 6 at: 2.000E-02 3.793E-03
GAS
SI2W1_S
** SI3W5_S
Calculated 84 equilibria
Phase region boundary 7 at: 4.095E-03 1.970E-03
GAS
** SI2W1_S
SI3W5_S
Calculated 65 equilibria
Phase region boundary 8 at: 4.095E-03 1.970E-03
GAS
** SI2W1_S
SI3W5_S
Calculated.. 4 equilibria
Terminating at axis limit.
Phase region boundary 9 at: 2.000E-02 7.114E-03
GAS
** SI2W1_S
SI3W5_S
Calculated 70 equilibria
Phase region boundary 10 at: 2.938E-03 1.970E-03
GAS
SI3W5_S
** W_S
Calculated 82 equilibria
Phase region boundary 11 at: 2.938E-03 1.970E-03
GAS
SI3W5_S
** W_S
Calculated.. 4 equilibria
Terminating at axis limit.
Phase region boundary 12 at: 2.000E-02 7.879E-03
GAS
SI3W5_S
** W_S
Calculated 87 equilibria
Phase region boundary 13 at: 1.000E-03 1.970E-03
GAS
** SI3W5_S
W_S
Calculated 90 equilibria
Phase region boundary 14 at: 1.000E-03 1.970E-03
GAS
** SI3W5_S
W_S
Calculated.. 6 equilibria
Terminating at axis limit.
Phase region boundary 15 at: 2.000E-02 1.266E-02
GAS
** SI3W5_S
W_S
Calculated 104 equilibria
Phase region boundary 16 at: 1.000E-03 1.970E-03
GAS
** SI3W5_S
W_S
Calculated 36 equilibria
Phase region boundary 17 at: 1.000E-03 1.970E-03
GAS
** SI3W5_S
W_S
Calculated.. 7 equilibria
Terminating at known equilibrium
Terminating at axis limit.
 Phase region boundary 18 at: 1.000E-03 1.037E-03
GAS
SI3W5_S
** W_S
Calculated 35 equilibria
Phase region boundary 19 at: 1.000E-03 1.037E-03
GAS
SI3W5_S
** W_S
Calculated.. 6 equilibria
Terminating at known equilibrium
Terminating at axis limit.
Phase region boundary 20 at: 1.000E-03 3.753E-04
GAS
SI2W1_S
** SI3W5_S
Calculated 33 equilibria
Phase region boundary 21 at: 1.000E-03 3.753E-04
GAS
SI2W1_S
** SI3W5_S
Calculated.. 6 equilibria
Terminating at known equilibrium
Terminating at axis limit.
Phase region boundary 22 at: 1.000E-03 7.855E-04
GAS
** SI2W1_S
SI3W5_S
Calculated 33 equilibria
Phase region boundary 23 at: 1.000E-03 7.855E-04
GAS
** SI2W1_S
SI3W5_S
Calculated.. 6 equilibria
Terminating at known equilibrium
Terminating at axis limit.
*** BUFFER SAVED ON FILE: c:\jenkins\workspace\dev_pipeline\generate_console_examples\examples\tcex27\tcex27.POLY3
CPU time for mapping 16 seconds
POLY: @@
POLY: @@ Plot the diagram in the Post module
POLY: post
POLY-3 POSTPROCESSOR VERSION 3.2
Setting automatic diagram axes
POST:
POST: set-title example 27a
POST:
POST: SET_EXP_FILE_FORMAT 5
POST: MAKE c:\jenkins\workspace\dev_pipeline\generate_console_examples/unite/distribution\macroResult.exp Y
... the command in full is MAKE_EXPERIMENTAL_DATAFI
POST: SET_EXP_FILE_FORMAT 10
POST:
POST: plot
... the command in full is PLOT_DIAGRAM

POST:
POST:Hit RETURN to continue
POST: @@ Better with logarithmic axis
POST: s-a-ty x log
... the command in full is SET_AXIS_TYPE
POST: s-a-ty y log
... the command in full is SET_AXIS_TYPE
POST: s-s x n 1e-5 .01
... the command in full is SET_SCALING_STATUS
POST: s-s y n 1e-5 .01
... the command in full is SET_SCALING_STATUS
POST: s-lab b
... the command in full is SET_LABEL_CURVE_OPTION
POST: @@
POST: set-title example 27b
POST:
POST:
POST: SET_EXP_FILE_FORMAT 5
POST: MAKE c:\jenkins\workspace\dev_pipeline\generate_console_examples/unite/distribution\macroResult.exp Y
... the command in full is MAKE_EXPERIMENTAL_DATAFI
POST: SET_EXP_FILE_FORMAT 10
POST:
POST: plot
... the command in full is PLOT_DIAGRAM

POST:
POST:Hit RETURN to continue
POST: @@Identify one of the phase regions
POST: add .0005 2e-5
... the command in full is ADD_LABEL_TEXT
Automatic phase labels? /Y/:
Automatic labelling not always possible
Using global minimization procedure
Using already calculated grid
Found the set of lowest grid points in 1 s
Calculated POLY solution 0 s, total time 1 s
Stable phases are: GAS+SI2W1_S+SI_S
Text size: /.36/:
POST: set-title example 27c
POST:
POST:
POST: SET_EXP_FILE_FORMAT 5
POST: MAKE c:\jenkins\workspace\dev_pipeline\generate_console_examples/unite/distribution\macroResult.exp Y
... the command in full is MAKE_EXPERIMENTAL_DATAFI
POST: SET_EXP_FILE_FORMAT 10
POST:
POST: plot
... the command in full is PLOT_DIAGRAM

POST:
POST: set-inter
... the command in full is SET_INTERACTIVE_MODE
POST:
tcex28

SYS:About

Thermo-Calc / DICTRA is software package for calculation of phase diagrams,

simulation of phase transformation kinetics and much more.

Copyright Foundation for Computational Thermodynamics,

Stockholm, Sweden

Software running on Windows 64-bit wordlength

Compiler: unknown compiler
License library version: 9.7.0.0036
Linked: Tue Oct 15 12:24:46 2024

SYS:SYS:MACRO
SYS: set-echo
SYS:
SYS: @@ Pitting Resistance Equivalence (PRE
SYS: @@ for a duplex stainless steel.
SYS:
SYS: @@ Note that a TCFE database license is required
SYS: @@ to run the example.
SYS:
SYS: set-log ex28,,,,
SYS: go p-3
... the command in full is GOTO_MODULE
15:10:43,539 [Thread-0] INFO LicenseManager: Initializing user: [email protected]
15:10:43,551 [Thread-0] INFO LicenseController: Running License Spring in DEV environment.
15:10:44,615 [Thread-0] INFO LicenseManager: There is an activated standalone license for [email protected] for TC-
Application
15:10:44,616 [Thread-0] INFO StandaloneLicenseController: Checking out license for: Thermo-Calc

POLY version 3.32

POLY: @@ Set the nominal composition
POLY: def-mat
... the command in full is DEFINE_MATERIAL
THERMODYNAMIC DATABASE module
Database folder:
C:\jenkins\workspace\dev_pipeline\generate_console_examples\databases\data
Current database: Steels/Fe-Alloys v11.0

VA /- DEFINED
DICTRA_FCC_A1 REJECTED
Database /TCFE11/: tcfe11
Major element or alloy: fe
Composition input in mass (weight percent? /Y/:
1st alloying element: cr 25 ni 7 mo 4 c .002 n .27 si .3 mn .3
Next alloying element:
Temperature (C /1000/: 1050
VA /- DEFINED
DICTRA_FCC_A1 REJECTED
REINITIATING GES .....
... the command in full is DEFINE_ELEMENTS
FE DEFINED
... the command in full is DEFINE_ELEMENTS
CR DEFINED
... the command in full is DEFINE_ELEMENTS
NI DEFINED
... the command in full is DEFINE_ELEMENTS
MO DEFINED
... the command in full is DEFINE_ELEMENTS
C DEFINED
... the command in full is DEFINE_ELEMENTS
N DEFINED
... the command in full is DEFINE_ELEMENTS
SI DEFINED
... the command in full is DEFINE_ELEMENTS
MN DEFINED

This database has following phases for the defined system

GAS:G LIQUID:L BCC_A2

A2_BCC BCC_B2 FCC_A1
A1_FCC FCC_L12 HCP_A3
CBCC_A12 CUB_A13 DIAMOND_A4
GRAPHITE_A9 CEMENTITE_D011 M23C6_D84
M7C3_D101 M6C_E93 M5C2
M3C2_D510 MC_ETA MC_SHP
KSI_CARBIDE Z_PHASE FE4N_LP1
PI_A13 SIGMA_D8B HIGH_SIGMA
MU_D85 P_PHASE R_PHASE
CHI_A12 C14_LAVES C15_LAVES
M3SI MN9SI2 MN11SI19
MN6SI G_PHASE ETA_M5SIN
CR3SI_A15 FESI2_H FESI2_L
MSI_B20 M5SI3_D88 NBNI3_D0A
NI3TI_D024 MOSI2_C11B MO5SI3_D8M
NB5SI3_D8L MSI2_C40 M11SI8
M6SI5 AL4C3_D71 FE8SI2C
SIC_B3 MN5SIC CRZN17
CUZN_EPSILON NIZN_B2 NIZN_L10
NI2ZN11_D82 AL5FE4 SI3N4
MN3N2 MN6N5 MNP_B31
M2P_C22 M4SI1_G3 NI31SI12
CO2SI_C37 M2SI_TETA NISI_B31
NI3SI2 CR5SI3_D8M
Reject phase(s) /NONE/: *
GAS:G LIQUID:L BCC_A2
A2_BCC BCC_B2 FCC_A1
A1_FCC FCC_L12 HCP_A3
CBCC_A12 CUB_A13 DIAMOND_A4
GRAPHITE_A9 CEMENTITE_D011 M23C6_D84
M7C3_D101 M6C_E93 M5C2
M3C2_D510 MC_ETA MC_SHP
KSI_CARBIDE Z_PHASE FE4N_LP1
PI_A13 SIGMA_D8B HIGH_SIGMA
MU_D85 P_PHASE R_PHASE
CHI_A12 C14_LAVES C15_LAVES
M3SI MN9SI2 MN11SI19
MN6SI G_PHASE ETA_M5SIN
CR3SI_A15 FESI2_H FESI2_L
 MSI_B20 M5SI3_D88 NBNI3_D0A
NI3TI_D024 MOSI2_C11B MO5SI3_D8M
NB5SI3_D8L MSI2_C40 M11SI8
M6SI5 AL4C3_D71 FE8SI2C
SIC_B3 MN5SIC CRZN17
CUZN_EPSILON NIZN_B2 NIZN_L10
NI2ZN11_D82 AL5FE4 SI3N4
MN3N2 MN6N5 MNP_B31
M2P_C22 M4SI1_G3 NI31SI12
CO2SI_C37 M2SI_TETA NISI_B31
NI3SI2 CR5SI3_D8M REJECTED
Restore phase(s):: fcc_a1 bcc_a2 hcp_a3 m23 sigma
FCC_A1 BCC_A2 HCP_A3
M23C6_D84 SIGMA_D8B RESTORED
Restore phase(s): /NONE/:

........................................................
The following phases are retained in this system:
BCC_A2 FCC_A1 HCP_A3
M23C6_D84 SIGMA_D8B
........................................................
OK? /Y/:
15:10:46,480 [Thread-0] INFO JavaWrapper: *** Invoking Gibbs Energy System v6 ***
ELEMENTS .....
SPECIES ......
PHASES .......
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
Creating a new composition set FCC_A1#2
... the command in full is AMEND_PHASE_DESCRIPTION
Creating a new composition set HCP_A3#2
PARAMETERS ...
FUNCTIONS ....
Use the command LIST_REFERENCES to see the list of references for assessed data
-OK-
Should any phase have a miscibility gap check? /N/: N
Using global minimization procedure
Calculated 7296 grid points in 4 s
Found the set of lowest grid points in 0 s
Calculated POLY solution 2 s, total time 6 s
POLY:
POLY: save tcex28 y
... the command in full is SAVE_WORKSPACES
POLY: l-e
... the command in full is LIST_EQUILIBRIUM
OUTPUT TO SCREEN OR FILE /SCREEN/:
Options /VWCS/: VWCS
Output from POLY-3, equilibrium = 1, label A0 , database: TCFE11
Conditions:
T=1323.15, W(CR)=0.25, W(NI)=7E-2, W(MO)=4E-2, W(C)=2E-5, W(N)=2.7E-3,
W(SI)=3E-3, W(MN)=3E-3, P=100000, N=1
DEGREES OF FREEDOM 0
Temperature 1323.15 K ( 1050.00 C), Pressure 1.000000E+05
Number of moles of components 1.00000E+00, Mass in grams 5.53180E+01
Total Gibbs energy -7.36566E+04, Enthalpy 3.92934E+04, Volume 7.43528E-06
Component Moles W-Fraction Activity Potential Ref.stat
C 9.2112E-05 2.0000E-05 3.4290E-05 -1.1310E+05 SER
CR 2.6597E-01 2.5000E-01 2.5349E-03 -6.5761E+04 SER
FE 6.2530E-01 6.3128E-01 1.6027E-03 -7.0806E+04 SER
MN 3.0208E-03 3.0000E-03 2.8578E-06 -1.4044E+05 SER
MO 2.3064E-02 4.0000E-02 6.4306E-04 -8.0852E+04 SER
N 1.0663E-02 2.7000E-03 4.3489E-07 -1.6115E+05 SER
NI 6.5978E-02 7.0000E-02 1.1328E-04 -9.9955E+04 SER
SI 5.9090E-03 3.0000E-03 2.8769E-09 -2.1636E+05 SER
FCC_A1#1 Status ENTERED Driving force 0.0000E+00
Moles 5.6930E-01, Mass 3.1283E+01, Volume fraction 5.6483E-01 Mass fractions:
FE 6.38111E-01 NI 8.52508E-02 N 4.38243E-03 SI 3.16161E-03
CR 2.34121E-01 MO 3.17006E-02 MN 3.24360E-03 C 2.81314E-05
BCC_A2 Status ENTERED Driving force 0.0000E+00
Moles 4.3070E-01, Mass 2.4035E+01, Volume fraction 4.3517E-01 Mass fractions:
FE 6.22389E-01 MO 5.08020E-02 SI 2.78966E-03 N 5.10240E-04
CR 2.70667E-01 NI 5.01505E-02 MN 2.68295E-03 C 9.41666E-06
POLY:
POLY:Hit RETURN to continue
POLY: @@ Calculate the temperature for an equal amount
POLY: c-s p bcc_a2=fix .5
... the command in full is CHANGE_STATUS
POLY: s-c t=none
... the command in full is SET_CONDITION
POLY: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Normal POLY minimization, not global
Testing POLY result by global minimization procedure
Calculated 7296 grid points in 0 s
12 ITS, CPU TIME USED 1 SECONDS
POLY: sh t
... the command in full is SHOW_VALUE
T=1382.2188
POLY: l-e,,,,
... the command in full is LIST_EQUILIBRIUM
Output from POLY-3, equilibrium = 1, label A0 , database: TCFE11
Conditions:
W(CR)=0.25, W(NI)=7E-2, W(MO)=4E-2, W(C)=2E-5, W(N)=2.7E-3, W(SI)=3E-3,
W(MN)=3E-3, P=100000, N=1
FIXED PHASES
BCC_A2=.5
DEGREES OF FREEDOM 0
Temperature 1382.22 K ( 1109.07 C), Pressure 1.000000E+05
Number of moles of components 1.00000E+00, Mass in grams 5.53180E+01
Total Gibbs energy -7.87487E+04, Enthalpy 4.15704E+04, Volume 7.46475E-06
Component Moles W-Fraction Activity Potential Ref.stat
 C 9.2112E-05 2.0000E-05 3.2717E-05 -1.1869E+05 SER
CR 2.6597E-01 2.5000E-01 2.1012E-03 -7.0854E+04 SER
FE 6.2530E-01 6.3128E-01 1.3662E-03 -7.5802E+04 SER
MN 3.0208E-03 3.0000E-03 2.5263E-06 -1.4812E+05 SER
MO 2.3064E-02 4.0000E-02 4.8253E-04 -8.7762E+04 SER
N 1.0663E-02 2.7000E-03 6.2930E-07 -1.6410E+05 SER
NI 6.5978E-02 7.0000E-02 1.0285E-04 -1.0553E+05 SER
SI 5.9090E-03 3.0000E-03 4.1845E-09 -2.2171E+05 SER
BCC_A2 Status FIXED Driving force 0.0000E+00
Moles 5.0146E-01, Mass 2.7959E+01, Volume fraction 5.0593E-01 Mass fractions:
FE 6.25815E-01 NI 5.42157E-02 SI 2.86526E-03 N 7.17191E-04
CR 2.64835E-01 MO 4.88074E-02 MN 2.73452E-03 C 1.01462E-05
FCC_A1#1 Status ENTERED Driving force 0.0000E+00
Moles 4.9854E-01, Mass 2.7359E+01, Volume fraction 4.9407E-01 Mass fractions:
FE 6.36865E-01 NI 8.61301E-02 N 4.72624E-03 SI 3.13769E-03
CR 2.34840E-01 MO 3.09997E-02 MN 3.27129E-03 C 3.00697E-05
POLY: @@ Enter the PRE functions
POLY: ent fun prefcc
... the command in full is ENTER_SYMBOL
Function: 100*w(fcc_a1,cr)+300*w(fcc_a1,mo)+1600*w(fcc_a1,n);
POLY: ent fun prebcc
... the command in full is ENTER_SYMBOL
Function: 100*w(bcc_a2,cr)+300*w(bcc_a2,mo)+1600*w(bcc_a2,n);
POLY: l-sy
... the command in full is LIST_SYMBOLS
DEFINED FUNCTIONS AND VARIABLES%
PREFCC=100*W(FCC_A1#1,CR)+300*W(FCC_A1#1,MO)+1600*W(FCC_A1#1,N)
PREBCC=100*W(BCC_A2,CR)+300*W(BCC_A2,MO)+1600*W(BCC_A2,N)
POLY: eval
... the command in full is EVALUATE_FUNCTIONS
Name(s): *
PREFCC=40.345889
PREBCC=42.273231
POLY:Hit RETURN to continue
POLY: @@ Then vary the nitrogen content
POLY: s-a-v 1
... the command in full is SET_AXIS_VARIABLE
Condition /NONE/: w(n)
Min value /0/: .001
Max value /1/: .005
Increment /1E-04/: 1E-04
POLY: li-ax
... the command in full is LIST_AXIS_VARIABLE
Axis No 1: W(N) Min: 1E-3 Max: 5E-3 Inc: 1E-4
POLY: save tcex28 y
... the command in full is SAVE_WORKSPACES
POLY: step
... the command in full is STEP_WITH_OPTIONS
Option? /NORMAL/: NORMAL
No initial equilibrium, using default
Step will start from axis value 0.270000E-02
...OK
Phase Region from 0.270000E-02 for:
BCC_A2
FCC_A1#1
Global test at 3.50000E-03 .... OK
Global test at 4.50000E-03 .... OK
Terminating at 0.500000E-02
Calculated 26 equilibria
Phase Region from 0.270000E-02 for:
BCC_A2
FCC_A1#1
Global check of adding phase at 2.04865E-03
Calculated 9 equilibria
Phase Region from 0.204865E-02 for:
BCC_A2
FCC_A1#1
SIGMA_D8B
Global test at 1.30000E-03 .... OK
Terminating at 0.100000E-02
Calculated 14 equilibria
*** Buffer saved on file: c:\jenkins\workspace\dev_pipeline\generate_console_examples\examples\tcex28\tcex28.POLY3
POLY: post
POLY-3 POSTPROCESSOR VERSION 3.2
POST:
POST: @@ First plot how the temperature varies
POST: s-d-a x w(n)
... the command in full is SET_DIAGRAM_AXIS
POST: s-d-a y t-c
... the command in full is SET_DIAGRAM_AXIS
POST: set-title example 28a
POST:
POST: SET_EXP_FILE_FORMAT 5
POST: MAKE c:\jenkins\workspace\dev_pipeline\generate_console_examples/unite/distribution\macroResult.exp Y
... the command in full is MAKE_EXPERIMENTAL_DATAFI
POST: SET_EXP_FILE_FORMAT 10
POST:
POST: plot
... the command in full is PLOT_DIAGRAM
POST:
POST:Hit RETURN to continue
POST: @@ Then plot the PRE
POST: ent tab pp
... the command in full is ENTER_SYMBOL
Variable(s): prefcc prebcc
&
POST:
POST: s-d-a y pp
... the command in full is SET_DIAGRAM_AXIS
COLUMN NUMBER /*/: *
POST: s-lab d
... the command in full is SET_LABEL_CURVE_OPTION
POST: set-title example 28b
POST:
POST:
POST: SET_EXP_FILE_FORMAT 5
POST: MAKE c:\jenkins\workspace\dev_pipeline\generate_console_examples/unite/distribution\macroResult.exp Y
... the command in full is MAKE_EXPERIMENTAL_DATAFI
POST: SET_EXP_FILE_FORMAT 10
POST:
POST: plot
... the command in full is PLOT_DIAGRAM

POST:
POST:Hit RETURN to continue
POST: @@ Add the temperature as tic marks to the plot
POST: s-d-a z t-c
... the command in full is SET_DIAGRAM_AXIS
POST: s-s z n 800 1300
... the command in full is SET_SCALING_STATUS
POST: set-title example 28c
POST:
POST:
POST: SET_EXP_FILE_FORMAT 5
POST: MAKE c:\jenkins\workspace\dev_pipeline\generate_console_examples/unite/distribution\macroResult.exp Y
... the command in full is MAKE_EXPERIMENTAL_DATAFI
POST: SET_EXP_FILE_FORMAT 10
POST:
POST: plot
... the command in full is PLOT_DIAGRAM
POST:
POST:Hit RETURN to continue
POST: back
POLY: @@ Check how close we are to form Cr2N
POLY: read tcex28
... the command in full is READ_WORKSPACES
POLY:
POLY: @@ Restore BCC as entered
POLY: c-s p bcc_a2=ent 1
... the command in full is CHANGE_STATUS
POLY: s-c t=1323
... the command in full is SET_CONDITION
POLY: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Using global minimization procedure
Calculated 7296 grid points in 0 s
Found the set of lowest grid points in 0 s
Calculated POLY solution 0 s, total time 0 s
POLY: l-e,,,,
... the command in full is LIST_EQUILIBRIUM
Output from POLY-3, equilibrium = 1, label A0 , database: TCFE11
Conditions:
T=1323, W(CR)=0.25, W(NI)=7E-2, W(MO)=4E-2, W(C)=2E-5, W(N)=2.7E-3,
W(SI)=3E-3, W(MN)=3E-3, P=100000, N=1
DEGREES OF FREEDOM 0
Temperature 1323.00 K ( 1049.85 C), Pressure 1.000000E+05
Number of moles of components 1.00000E+00, Mass in grams 5.53180E+01
Total Gibbs energy -7.36438E+04, Enthalpy 3.92877E+04, Volume 7.43521E-06
Component Moles W-Fraction Activity Potential Ref.stat
C 9.2112E-05 2.0000E-05 3.4295E-05 -1.1309E+05 SER
CR 2.6597E-01 2.5000E-01 2.5362E-03 -6.5749E+04 SER
FE 6.2530E-01 6.3128E-01 1.6033E-03 -7.0793E+04 SER
MN 3.0208E-03 3.0000E-03 2.8587E-06 -1.4042E+05 SER
MO 2.3064E-02 4.0000E-02 6.4354E-04 -8.0835E+04 SER
N 1.0663E-02 2.7000E-03 4.3448E-07 -1.6114E+05 SER
NI 6.5978E-02 7.0000E-02 1.1330E-04 -9.9941E+04 SER
SI 5.9090E-03 3.0000E-03 2.8740E-09 -2.1634E+05 SER
FCC_A1#1 Status ENTERED Driving force 0.0000E+00
Moles 5.6946E-01, Mass 3.1291E+01, Volume fraction 5.6499E-01 Mass fractions:
FE 6.38114E-01 NI 8.52488E-02 N 4.38171E-03 SI 3.16166E-03
CR 2.34120E-01 MO 3.17023E-02 MN 3.24354E-03 C 2.81273E-05
BCC_A2 Status ENTERED Driving force 0.0000E+00
Moles 4.3054E-01, Mass 2.4027E+01, Volume fraction 4.3501E-01 Mass fractions:
FE 6.22380E-01 MO 5.08067E-02 SI 2.78946E-03 N 5.09797E-04
CR 2.70682E-01 NI 5.01405E-02 MN 2.68282E-03 C 9.41522E-06
POLY:Hit RETURN to continue
POLY: @@ Find out at which temperature sigma forms
POLY: c-t
... the command in full is COMPUTE_TRANSITION
This command is a combination of CHANGE_STATUS and SET_CONDITION
to calculate directly when a phase may form by releasing one condition.
Phase to form: sigma
You must release one of these conditions
T=1323, W(CR)=0.25, W(NI)=7E-2, W(MO)=4E-2, W(C)=2E-5, W(N)=2.7E-3,
W(SI)=3E-3, W(MN)=3E-3, P=100000, N=1 DEGREES OF FREEDOM 0
Give the state variable to be removed /T/: t
Testing POLY result by global minimization procedure
Calculated 7296 grid points in 0 s
To form SIGMA the condition is set to T=1319.86319867
POLY:Hit RETURN to continue
POLY: @@ Find the temperature for Cr2N, set the start
POLY: @@ constitution. but first make sure hcp#2 is nitride
POLY: s-s-c hcp_a3#2 *
... the command in full is SET_START_CONSTITUTION
POLY: c-t
... the command in full is COMPUTE_TRANSITION
This command is a combination of CHANGE_STATUS and SET_CONDITION
to calculate directly when a phase may form by releasing one condition.
Phase to form: hcp_a3#2
You must release one of these conditions
T=1319.863199, W(CR)=0.25, W(NI)=7E-2, W(MO)=4E-2, W(C)=2E-5, W(N)=2.7E-3,
W(SI)=3E-3, W(MN)=3E-3, P=100000, N=1 DEGREES OF FREEDOM 0
Give the state variable to be removed /T/: t
Testing POLY result by global minimization procedure
Calculated 7296 grid points in 0 s
To form HCP_A3 the condition is set to T=1252.900841
POLY: l-e,,,,
... the command in full is LIST_EQUILIBRIUM
Output from POLY-3, equilibrium = 1, label A0 , database: TCFE11
Conditions:
T=1252.900841, W(CR)=0.25, W(NI)=7E-2, W(MO)=4E-2, W(C)=2E-5, W(N)=2.7E-3,
W(SI)=3E-3, W(MN)=3E-3, P=100000, N=1
DEGREES OF FREEDOM 0
Temperature 1252.90 K ( 979.75 C), Pressure 1.000000E+05
Number of moles of components 1.00000E+00, Mass in grams 5.53180E+01
Total Gibbs energy -6.77519E+04, Enthalpy 3.59731E+04, Volume 7.34852E-06
Component Moles W-Fraction Activity Potential Ref.stat
C 9.2112E-05 2.0000E-05 3.8787E-05 -1.0581E+05 SER
CR 2.6597E-01 2.5000E-01 3.1477E-03 -6.0015E+04 SER
FE 6.2530E-01 6.3128E-01 1.9955E-03 -6.4763E+04 SER
MN 3.0208E-03 3.0000E-03 3.3609E-06 -1.3129E+05 SER
MO 2.3064E-02 4.0000E-02 6.6368E-04 -7.6230E+04 SER
N 1.0663E-02 2.7000E-03 2.6467E-07 -1.5777E+05 SER
NI 6.5978E-02 7.0000E-02 1.1846E-04 -9.4182E+04 SER
SI 5.9090E-03 3.0000E-03 2.0069E-09 -2.0862E+05 SER
FCC_A1#1 Status ENTERED Driving force 0.0000E+00
Moles 7.8161E-01, Mass 4.2894E+01, Volume fraction 7.8081E-01 Mass fractions:
FE 6.59812E-01 NI 7.97879E-02 SI 3.76583E-03 MN 3.27146E-03
CR 2.26955E-01 MO 2.29001E-02 N 3.48207E-03 C 2.57931E-05
SIGMA_D8B Status ENTERED Driving force 0.0000E+00
Moles 2.1839E-01, Mass 1.2424E+01, Volume fraction 2.1919E-01 Mass fractions:
FE 5.32777E-01 MO 9.90356E-02 MN 2.06282E-03 C 0.00000E+00
CR 3.29560E-01 NI 3.62083E-02 SI 3.56050E-04 N 0.00000E+00
HCP_A3#2 Status ENTERED Driving force 0.0000E+00
Moles 0.0000E+00, Mass 0.0000E+00, Volume fraction 0.0000E+00 Mass fractions:
CR 8.27428E-01 MO 3.71106E-02 MN 1.14771E-03 C 2.81566E-04
N 1.08349E-01 FE 2.45758E-02 NI 1.10769E-03 SI 1.87756E-08
POLY: @@ Rapid cooling is needed to avoid these phases.
POLY: set-inter
... the command in full is SET_INTERACTIVE
POLY:
tcex29

SYS:About

Thermo-Calc / DICTRA is software package for calculation of phase diagrams,

simulation of phase transformation kinetics and much more.

Copyright Foundation for Computational Thermodynamics,

Stockholm, Sweden

Software running on Windows 64-bit wordlength

Compiler: unknown compiler
License library version: 9.7.0.0036
Linked: Tue Oct 15 12:24:46 2024

SYS:SYS:MACRO
SYS: set-echo
SYS:
SYS: @@ Calculating the speciation of a gas
SYS:
SYS: @@ Note that a SSUB database license is required
SYS: @@ to run the example.
SYS:
SYS: set-log ex29,,,,
SYS: go da
... the command in full is GOTO_MODULE
15:11:54,270 [Thread-0] INFO LicenseManager: Initializing user: [email protected]
15:11:54,283 [Thread-0] INFO LicenseController: Running License Spring in DEV environment.
15:11:55,379 [Thread-0] INFO LicenseManager: There is an activated standalone license for [email protected] for TC-
Application
THERMODYNAMIC DATABASE module
Database folder:
C:\jenkins\workspace\dev_pipeline\generate_console_examples\databases\data
Current database: Steels/Fe-Alloys v11.0

VA /- DEFINED
DICTRA_FCC_A1 REJECTED
TDB_TCFE11: sw ssub6
... the command in full is SWITCH_DATABASE
Current database: SGTE Substances v6.0

VA DEFINED

*** WARNING: This database cannot be used with GES6, temporarily reverting to G
ES5

TDB_SSUB6:
TDB_SSUB6: d-sys c o h s
... the command in full is DEFINE_SYSTEM
C O H
S DEFINED
TDB_SSUB6: l-sys
... the command in full is LIST_SYSTEM
ELEMENTS, SPECIES, PHASES OR CONSTITUENTS: /CONSTITUENT/: CONSTITUENT
GAS:G :C C1H1 C1H1O1 C1H1O2 C1H2 C1H2O1 C1H2O2_CIS C1H2O2_DIOXIRANE
C1H2O2_TRANS C1H3 C1H3O1_CH2OH C1H3O1_CH3O C1H4 C1H4O1 C1H4S1 C1O1 C1O1S1
C1O2 C1S1 C1S2 C2 C2H1 C2H2 C2H2O1 C2H3 C2H4 C2H4O1_ACETALDEHYDE
C2H4O1_OXIRANE C2H4O2_ACETICACID C2H4O2_DIOXETANE C2H4O3_123TRIOXOLANE
C2H4O3_124TRIOXOLANE C2H5 C2H6 C2H6O1_1 C2H6O1_2 C2H6O2 C2O1 C3 C3H1
C3H4_1 C3H4_2 C3H6_1 C3H6_2 C3H6O1_1 C3H6O1_2 C3H8 C3O2 C4 C4H1 C4H10_1
C4H10_2 C4H2_1 C4H2_2 C4H4_1 C4H4_2 C4H6_1 C4H6_2 C4H6_3 C4H6_4 C4H6_5
C4H8_1 C4H8_2 C4H8_3 C4H8_4 C4H8_5 C4H8_6 C5 C60 C6H6 C6H6O1 H H1O1
H1O1S1_HSO H1O1S1_SOH H1O2 H1S1 H2 H2O1 H2O1S1_H2SO H2O1S1_HSOH H2O2
H2O4S1 H2S1 H2S2 O O1S1 O1S2 O2 O2S1 O3 O3S1 S S2 S3 S4 S5 S6 S7 S8:
C_S :C:
C_L :C:
DIAMOND :C:
C1H2O2_L :C1H2O2:
C1H2S3_L :C1H2S3:
C1H4_L :C1H4:
C1H4O1_L :C1H4O1:
C1H4S1_L :C1H4S1:
C1S2_L :C1S2:
C2H4O2_L :C2H4O2:
C2H6_L :C2H6:
C2H6O1_L :C2H6O1:
C2H6O2_L :C2H6O2:
C3H6_L :C3H6:
C3H8_L :C3H8:
C4H8_L :C4H8:
C60_S :C60:
C6H6_L :C6H6:
H10O8S1_L :H10O8S1:
H15O10_5S1_L :H15O10.5S1:
H2O1_L :H2O1:
H2O2_L :H2O2:
H2O4S1_L :H2O4S1:
H2S1_L :H2S1:
H2S2_L :H2S2:
H4O5S1_L :H4O5S1:
H6O6S1_L :H6O6S1:
H8O7S1_L :H8O7S1:
O3S1_L :O3S1:
S_S :S:
S_S2 :S:
S_L :S:
TDB_SSUB6:Hit RETURN to continue
TDB_SSUB6: get
... the command in full is GET_DATA
REINITIATING GES .....
ELEMENTS .....
SPECIES ......
PHASES .......
PARAMETERS ...
FUNCTIONS ....

Use the command LIST_REFERENCES to see the list of references for assessed data
-OK-
TDB_SSUB6: go p-3
... the command in full is GOTO_MODULE
15:11:56,294 [Thread-0] INFO StandaloneLicenseController: Checking out license for: Thermo-Calc
 POLY version 3.32
POLY: l-st c
... the command in full is LIST_STATUS
*** STATUS FOR ALL COMPONENTS
COMPONENT STATUS REF. STATE T(K) P(Pa)
VA ENTERED SER
C ENTERED SER
H ENTERED SER
O ENTERED SER
S ENTERED SER
POLY: s-i-a n(h2)=10
... the command in full is SET_INPUT_AMOUNTS
POLY: l-c
... the command in full is LIST_CONDITIONS
N(H)=20
DEGREES OF FREEDOM 5
POLY: s-i-a n(c1o2)=5
... the command in full is SET_INPUT_AMOUNTS
POLY: s-i-a n(o2s1)=0.1
... the command in full is SET_INPUT_AMOUNTS
POLY: l-c
... the command in full is LIST_CONDITIONS
N(H)=20, N(C)=5, N(O)=10.2, N(S)=0.1
DEGREES OF FREEDOM 2
POLY: s-c t=1000 p=1e5
... the command in full is SET_CONDITION
POLY: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Using global minimization procedure
Calculated 132 grid points in 0 s
Found the set of lowest grid points in 0 s
Calculated POLY solution 0 s, total time 0 s
POLY: l-e
... the command in full is LIST_EQUILIBRIUM
OUTPUT TO SCREEN OR FILE /SCREEN/:
Options /VWCS/: VWCS
Output from POLY-3, equilibrium = 1, label A0 , database: SSUB6
Conditions:
N(H)=20, N(C)=5, N(O)=10.2, N(S)=0.1, T=1000, P=100000
DEGREES OF FREEDOM 0
Temperature 1000.00 K ( 726.85 C), Pressure 1.000000E+05
Number of moles of components 3.53000E+01, Mass in grams 2.46609E+02
Total Gibbs energy -4.82824E+06, Enthalpy -1.54921E+06, Volume 1.23971E+00
Component Moles W-Fraction Activity Potential Ref.stat
C 5.0000E+00 2.4352E-01 3.4847E-02 -2.7910E+04 SER
H 2.0000E+01 8.1741E-02 1.0525E-04 -7.6154E+04 SER
O 1.0200E+01 6.6173E-01 7.2141E-17 -3.0903E+05 SER
S 1.0000E-01 1.3003E-02 9.1466E-08 -1.3476E+05 SER
GAS Status ENTERED Driving force 0.0000E+00
Moles 3.5300E+01, Mass 2.4661E+02, Volume fraction 1.0000E+00 Mass fractions:
O 6.61734E-01 C 2.43523E-01 H 8.17406E-02 S 1.30027E-02
Constitution:
H2 4.42736E-01 H1O1S1_SOH 3.35036E-14 C4H8_6 1.82465E-21
H2O1 2.15350E-01 C2H6O1_1 2.75193E-14 O2 1.79235E-21
C1O1 1.95778E-01 C2H5 2.60816E-14 C2O1 1.66878E-21
C1O2 1.36417E-01 C3H8 1.55219E-14 S5 8.95084E-22
H2S1 6.57218E-03 C1H3O1_CH2OH 7.69302E-15 C2H2O1 5.16353E-22
C1H4 3.01187E-03 H2O1S1_H2SO 2.59570E-15 C4H6_5 3.26857E-22
C1O1S1 1.34465E-04 C2H3 1.30277E-15 C3H6O1_2 9.94895E-23
H1S1 5.08063E-08 C3H4_2 1.28184E-15 C4H8_4 5.15316E-23
C1H2O1 4.89873E-08 C3O2 7.11139E-16 H2O4S1 1.59729E-23
C1H2O2_CIS 4.46604E-08 C3H4_1 3.44164E-16 C4H2_1 8.50232E-24
H2S2 3.75745E-08 H1O1S1_HSO 1.08974E-16 C4H2_2 8.48033E-24
C1S2 1.41821E-08 C3H6_1 5.22179E-17 C6H6O1 6.55562E-24
S2 1.10500E-08 C1H3O1_CH3O 1.80849E-17 H1O2 1.72311E-24
C1H2O2_TRANS 6.42811E-09 C2H6O1_2 9.96672E-18 C2H1 3.18714E-25
C2H6 3.64609E-09 C2H4O1_OXIRA 2.11511E-18 S6 2.65463E-26
C2H4 3.02667E-09 C4H6_2 1.29360E-18 C1H1 5.08634E-27
H 1.51148E-09 S4 1.12104E-18 C4H4_1 4.75003E-27
C1H4O1 1.14083E-09 C4H8_5 6.89221E-19 C3H1 9.91558E-28
O2S1 2.26895E-10 C4H8_1 5.18832E-19 C1H2O2_DIOXI 4.40433E-30
C1H3 1.88514E-10 C4H8_2 4.53214E-19 C 1.00000E-30
C1H4S1 1.76437E-10 C4H8_3 3.93010E-19 C2 1.00000E-30
H2O1S1_HSOH 8.67082E-11 C3H6O1_1 2.60648E-19 C2H4O2_DIOXE 1.00000E-30
C2H4O1_ACETA 2.61120E-11 C2H6O2 2.59417E-19 C2H4O3_123TR 1.00000E-30
C2H2 1.43254E-11 C1H2 2.13894E-19 C2H4O3_124TR 1.00000E-30
O1S1 1.05406E-11 C4H10_1 8.31953E-20 C3 1.00000E-30
C1H1O1 9.19785E-12 C4H10_2 4.22679E-20 C4 1.00000E-30
C1S1 5.40802E-12 C6H6 3.95182E-20 C4H1 1.00000E-30
C2H4O2_ACETI 4.53120E-12 H2O2 2.47048E-20 C5 1.00000E-30
H1O1 1.61961E-12 C4H6_4 1.91129E-20 C60 1.00000E-30
O1S2 9.69426E-13 O3S1 1.73550E-20 O3 1.00000E-30
C1H1O2 9.05180E-13 C4H6_1 1.14077E-20 S7 1.00000E-30
S 7.19264E-13 O 6.65398E-21 S8 1.00000E-30
S3 1.46179E-13 C4H6_3 6.48690E-21
C3H6_2 1.11399E-13 C4H4_2 3.35580E-21
POLY:Hit RETURN to continue
POLY: s-a-v 1 t 500 2000 50
... the command in full is SET_AXIS_VARIABLE
POLY: save tcex29 y
... the command in full is SAVE_WORKSPACES
POLY:
POLY: step normal
... the command in full is STEP_WITH_OPTIONS
No initial equilibrium, using default
Step will start from axis value 1000.00
...OK
Phase Region from 1000.00 for:
GAS
Global test at 1.08000E+03 .... OK
Global test at 1.18000E+03 .... OK
Global test at 1.28000E+03 .... OK
Global test at 1.38000E+03 .... OK
Global test at 1.48000E+03 .... OK
Global test at 1.58000E+03 .... OK
Global test at 1.68000E+03 .... OK
Global test at 1.78000E+03 .... OK
Global test at 1.88000E+03 .... OK
Global test at 1.98000E+03 .... OK
Terminating at 2000.00
 Calculated 103 equilibria
Phase Region from 1000.00 for:
GAS
Global test at 9.20000E+02 .... OK
Global check of adding phase at 8.35809E+02
Calculated 19 equilibria
Phase Region from 835.809 for:
GAS
C_S
Global test at 7.60000E+02 .... OK
Global test at 6.60000E+02 .... OK
Global test at 5.60000E+02 .... OK
Terminating at 500.000
Calculated 37 equilibria
*** Buffer saved on file: c:\jenkins\workspace\dev_pipeline\generate_console_examples\examples\tcex29\tcex29.POLY3
POLY: post
POLY-3 POSTPROCESSOR VERSION 3.2
Setting automatic diagram axes
POST:
POST: @@ Plot the amount of phases (mainly gas)
POST: s-d-a x t-c
... the command in full is SET_DIAGRAM_AXIS
POST: s-d-a y np(*)
... the command in full is SET_DIAGRAM_AXIS
COLUMN NUMBER /*/:
POST: s-l f
... the command in full is SET_LABEL_CURVE_OPTION
POST: set-title example 29a
POST:
POST: SET_EXP_FILE_FORMAT 5
POST: MAKE c:\jenkins\workspace\dev_pipeline\generate_console_examples/unite/distribution\macroResult.exp Y
... the command in full is MAKE_EXPERIMENTAL_DATAFI
POST: SET_EXP_FILE_FORMAT 10
POST:
POST: plot
... the command in full is PLOT_DIAGRAM

POST:
POST:Hit RETURN to continue
POST: @@ Plot gas speciation. y(gas,*) are partial
POST: @@ pressures expressed in bar (as total pressure
POST: @@ is one bar). Set labels on the lines.
POST: s-d-a y y(gas,*)
... the command in full is SET_DIAGRAM_AXIS
COLUMN NUMBER /*/:
POST: set-title example 29b
POST:
POST:
POST: SET_EXP_FILE_FORMAT 5
POST: MAKE c:\jenkins\workspace\dev_pipeline\generate_console_examples/unite/distribution\macroResult.exp Y
... the command in full is MAKE_EXPERIMENTAL_DATAFI
POST: SET_EXP_FILE_FORMAT 10
POST:
POST: plot
... the command in full is PLOT_DIAGRAM
POST:Hit RETURN to continue
POST: @@ To avoid cluttered lables, change the scaling
POST: @@ so only major species are visible
POST: s-s y n 0.001 1
... the command in full is SET_SCALING_STATUS
POST:
POST: SET_EXP_FILE_FORMAT 5
POST: MAKE c:\jenkins\workspace\dev_pipeline\generate_console_examples/unite/distribution\macroResult.exp Y
... the command in full is MAKE_EXPERIMENTAL_DATAFI
POST: SET_EXP_FILE_FORMAT 10
POST:
POST: plot
... the command in full is PLOT_DIAGRAM

POST:Hit RETURN to continue

POST: @@ Set a logarithmic axis
POST: s-ax-ty
... the command in full is SET_AXIS_TYPE
AXIS (X, Y OR Z) : y
AXIS TYPE /LINEAR/: log
POST:
POST: set-title example 29c
POST:
POST:
POST: SET_EXP_FILE_FORMAT 5
POST: MAKE c:\jenkins\workspace\dev_pipeline\generate_console_examples/unite/distribution\macroResult.exp Y
... the command in full is MAKE_EXPERIMENTAL_DATAFI
POST: SET_EXP_FILE_FORMAT 10
POST:
POST: plot
... the command in full is PLOT_DIAGRAM
POST:
POST:Hit RETURN to continue
POST: @@ Set scaling
POST: s-s y n 1e-12 1
... the command in full is SET_SCALING_STATUS
POST: set-title example 29d
POST:
POST:
POST: SET_EXP_FILE_FORMAT 5
POST: MAKE c:\jenkins\workspace\dev_pipeline\generate_console_examples/unite/distribution\macroResult.exp Y
... the command in full is MAKE_EXPERIMENTAL_DATAFI
POST: SET_EXP_FILE_FORMAT 10
POST:
POST: plot
... the command in full is PLOT_DIAGRAM

POST:
POST: set-inter
... the command in full is SET_INTERACTIVE_MODE
POST:
tcex30A

SYS:About

Thermo-Calc / DICTRA is software package for calculation of phase diagrams,

simulation of phase transformation kinetics and much more.

Copyright Foundation for Computational Thermodynamics,

Stockholm, Sweden

Software running on Windows 64-bit wordlength

Compiler: unknown compiler
License library version: 9.7.0.0036
Linked: Tue Oct 15 12:24:46 2024

SYS:SYS:MACRO
SYS: set-echo
SYS:
SYS: @@ Scheil calculation for an Al-4Mg-2Si-2Cu alloy
SYS:
SYS: @@ This is the first of two examples showing how to
SYS: @@ do a Scheil calculation for an Al-4Mg-2Si-2Cu alloy.
SYS: @@ In part A, you use the POLY3 module and the
SYS: @@ STEP_WITH_OPTIONS command with an EVALUATE setting.
SYS: @@ Then in part B you use the SCHEIL module commands to
SYS: @@ do the same thing.
SYS:
SYS: go da
15:13:00,125 [Thread-0] INFO LicenseManager: Initializing user: [email protected]
15:13:00,137 [Thread-0] INFO LicenseController: Running License Spring in DEV environment.
15:13:01,181 [Thread-0] INFO LicenseManager: There is an activated standalone license for [email protected] for TC-
Application
THERMODYNAMIC DATABASE module
Database folder:
C:\jenkins\workspace\dev_pipeline\generate_console_examples\databases\data
Current database: Steels/Fe-Alloys v11.0

VA /- DEFINED
DICTRA_FCC_A1 REJECTED
TDB_TCFE11: sw user tcex30_cost2.TDB
Current database: User defined Database
This database does not support the DATABASE_INFORMATION command

VA /- DEFINED
15:13:01,932 [Thread-0] INFO TDBFileParser: USER_200751175_19, number of lines read: 880
15:13:02,485 [Thread-0] INFO DatabaseUtils: Parsing of USER_200751175_19 completed in 630 ms
TDB_USER: def-ele al cu mg si
AL CU MG
SI DEFINED
TDB_USER: get
15:13:02,660 [Thread-0] INFO JavaWrapper: *** Invoking Gibbs Energy System v6 ***
ELEMENTS .....
SPECIES ......
PHASES .......
PARAMETERS ...
FUNCTIONS ....

Use the command LIST_REFERENCES to see the list of references for assessed data
-OK-
TDB_USER: go p-3
15:13:02,975 [Thread-0] INFO StandaloneLicenseController: Checking out license for: Thermo-Calc
POLY version 3.32
POLY: s-c p=101325 n=1 t=1000 w(si)=0.02 w(mg)=0.04 w(cu)=0.02
POLY: c-e
Using global minimization procedure
15:13:03,409 [Thread-0] INFO Database: Preparing system for use: USER_200751175_19
15:13:04,472 [Thread-0] INFO Phase: Preparing phase for use: LIQUID
15:13:04,938 [Thread-0] INFO Phase: Preparing phase for use: AL12MG17
15:13:05,282 [Thread-0] INFO Phase: Preparing phase for use: ALCE_AMORPHOUS
15:13:05,598 [Thread-0] INFO Phase: Preparing phase for use: ALCUZN_T
15:13:05,928 [Thread-0] INFO Phase: Preparing phase for use: ALCU_DELTA
15:13:06,211 [Thread-0] INFO Phase: Preparing phase for use: ALCU_EPSILON
15:13:06,483 [Thread-0] INFO Phase: Preparing phase for use: ALCU_ETA
15:13:06,780 [Thread-0] INFO Phase: Preparing phase for use: ALCU_PRIME
15:13:07,148 [Thread-0] INFO Phase: Preparing phase for use: ALCU_THETA
15:13:07,430 [Thread-0] INFO Phase: Preparing phase for use: ALCU_ZETA
15:13:07,674 [Thread-0] INFO Phase: Preparing phase for use: ALLI
15:13:07,967 [Thread-0] INFO Phase: Preparing phase for use: ALMG_BETA
15:13:08,281 [Thread-0] INFO Phase: Preparing phase for use: ALMG_EPS
15:13:08,556 [Thread-0] INFO Phase: Preparing phase for use: ALMG_GAMMA
15:13:08,933 [Thread-0] INFO Phase: Preparing phase for use: ALMO
15:13:09,216 [Thread-0] INFO Phase: Preparing phase for use: ALM_D019
15:13:09,574 [Thread-0] INFO Phase: Preparing phase for use: ALND_AMORPHOUS
15:13:09,821 [Thread-0] INFO Phase: Preparing phase for use: ALTI
15:13:10,096 [Thread-0] INFO Phase: Preparing phase for use: BCC_B2
15:13:10,333 [Thread-0] INFO Phase: Preparing phase for use: BCC_A2
15:13:10,643 [Thread-0] INFO Phase: Preparing phase for use: BCT_A5
15:13:10,902 [Thread-0] INFO Phase: Preparing phase for use: CBCC_A12
15:13:11,154 [Thread-0] INFO Phase: Preparing phase for use: CR3SI_A15
15:13:11,537 [Thread-0] INFO Phase: Preparing phase for use: CRSI2
15:13:11,790 [Thread-0] INFO Phase: Preparing phase for use: CU19SI6_ETA
15:13:12,074 [Thread-0] INFO Phase: Preparing phase for use: CU33SI7_DELTA
15:13:12,313 [Thread-0] INFO Phase: Preparing phase for use: CU4SI_EPSILON
15:13:12,561 [Thread-0] INFO Phase: Preparing phase for use: CU56SI11_GAMMA
15:13:12,854 [Thread-0] INFO Phase: Preparing phase for use: CU6Y
15:13:13,088 [Thread-0] INFO Phase: Preparing phase for use: CUB_A13
15:13:13,337 [Thread-0] INFO Phase: Preparing phase for use: CUB_A15
15:13:13,648 [Thread-0] INFO Phase: Preparing phase for use: CUMG2
15:13:13,892 [Thread-0] INFO Phase: Preparing phase for use: CUMGSI_SIGMA
15:13:14,124 [Thread-0] INFO Phase: Preparing phase for use: CUMGSI_TAU
15:13:14,459 [Thread-0] INFO Phase: Preparing phase for use: CUZN_GAMMA
15:13:14,737 [Thread-0] INFO Phase: Preparing phase for use: DIAMOND_A4
15:13:14,991 [Thread-0] INFO Phase: Preparing phase for use: FCC_A1
15:13:15,326 [Thread-0] INFO Phase: Preparing phase for use: GAMMA_D83
15:13:15,565 [Thread-0] INFO Phase: Preparing phase for use: GAMMA_H
15:13:15,801 [Thread-0] INFO Phase: Preparing phase for use: HCP_A3
15:13:16,039 [Thread-0] INFO Phase: Preparing phase for use: HCP_ZN
15:13:16,344 [Thread-0] INFO Phase: Preparing phase for use: LAVES_C14
15:13:16,596 [Thread-0] INFO Phase: Preparing phase for use: LAVES_C15
15:13:16,850 [Thread-0] INFO Phase: Preparing phase for use: LAVES_C36
15:13:17,164 [Thread-0] INFO Phase: Preparing phase for use: MG24Y5
15:13:17,414 [Thread-0] INFO Phase: Preparing phase for use: MG2SI
15:13:17,645 [Thread-0] INFO Phase: Preparing phase for use: MG2Y
15:13:17,876 [Thread-0] INFO Phase: Preparing phase for use: MG2ZN11
15:13:18,231 [Thread-0] INFO Phase: Preparing phase for use: MG2ZN3
15:13:18,469 [Thread-0] INFO Phase: Preparing phase for use: MGY_GAMMA
15:13:18,699 [Thread-0] INFO Phase: Preparing phase for use: MGZN
15:13:18,937 [Thread-0] INFO Phase: Preparing phase for use: PHI
15:13:19,239 [Thread-0] INFO Phase: Preparing phase for use: QPHASE
15:13:19,470 [Thread-0] INFO Phase: Preparing phase for use: SIV3
15:13:19,701 [Thread-0] INFO Phase: Preparing phase for use: SPHASE
15:13:19,943 [Thread-0] INFO Phase: Preparing phase for use: TAU
15:13:20,257 [Thread-0] INFO Phase: Preparing phase for use: VPHASE
Calculated 26538 grid points in 32 s
Found the set of lowest grid points in 0 s
Calculated POLY solution 2 s, total time 34 s
POLY: l-e,,
Options /VWCS/:
Output from POLY-3, equilibrium = 1, label A0 , database: USER
Conditions:
P=101325, N=1, T=1000, W(SI)=2E-2, W(MG)=4E-2, W(CU)=2E-2
DEGREES OF FREEDOM 0
Temperature 1000.00 K ( 726.85 C), Pressure 1.013250E+05
Number of moles of components 1.00000E+00, Mass in grams 2.71965E+01
Total Gibbs energy -4.56562E+04, Enthalpy 3.06144E+04, Volume 0.00000E+00
Component Moles W-Fraction Activity Potential Ref.stat
AL 9.2731E-01 9.2000E-01 5.4982E-03 -4.3263E+04 SER
CU 8.5596E-03 2.0000E-02 5.9020E-07 -1.1925E+05 SER
MG 4.4759E-02 4.0000E-02 1.0064E-04 -7.6526E+04 SER
SI 1.9367E-02 2.0000E-02 1.1370E-03 -5.6367E+04 SER
LIQUID Status ENTERED Driving force 0.0000E+00
Moles 1.0000E+00, Mass 2.7197E+01, Volume fraction 0.0000E+00 Mass fractions:
AL 9.20000E-01 MG 4.00000E-02 CU 2.00000E-02 SI 2.00000E-02
POLY: @@ calculate liquidus temperature in order to choose
POLY: @@ a starting temperature where only liquid exists
POLY: c-st phase fcc_a1=fix 0
POLY: s-c t=none
POLY: c-e
Normal POLY minimization, not global
Testing POLY result by global minimization procedure
Calculated 26538 grid points in 1 s
12 ITS, CPU TIME USED 1 SECONDS
POLY: l-e,,
Options /VWCS/:
Output from POLY-3, equilibrium = 1, label A0 , database: USER
Conditions:
P=101325, N=1, W(SI)=2E-2, W(MG)=4E-2, W(CU)=2E-2
FIXED PHASES
FCC_A1=0
DEGREES OF FREEDOM 0
Temperature 897.74 K ( 624.59 C), Pressure 1.013250E+05
Number of moles of components 1.00000E+00, Mass in grams 2.71965E+01
Total Gibbs energy -3.80281E+04, Enthalpy 2.73862E+04, Volume 0.00000E+00
Component Moles W-Fraction Activity Potential Ref.stat
AL 9.2731E-01 9.2000E-01 8.2190E-03 -3.5838E+04 SER
CU 8.5596E-03 2.0000E-02 5.5836E-07 -1.0747E+05 SER
MG 4.4759E-02 4.0000E-02 1.2754E-04 -6.6933E+04 SER
SI 1.9367E-02 2.0000E-02 2.2867E-03 -4.5388E+04 SER
LIQUID Status ENTERED Driving force 0.0000E+00
Moles 1.0000E+00, Mass 2.7197E+01, Volume fraction 0.0000E+00 Mass fractions:
AL 9.20000E-01 MG 4.00000E-02 SI 2.00000E-02 CU 2.00000E-02
FCC_A1 Status FIXED Driving force 0.0000E+00
Moles 0.0000E+00, Mass 0.0000E+00, Volume fraction 0.0000E+00 Mass fractions:
AL 9.85194E-01 MG 1.12509E-02 CU 1.91685E-03 SI 1.63879E-03
POLY: show t
T=897.74074
POLY:Hit RETURN to continue
POLY: s-c t
Value /897.7407448/: 900
POLY: c-st phase
Phase name(s): fcc_a1
Status: /ENTERED/: ENTERED
Start value, number of mole formula units /0/: 0
POLY: c-e
Using global minimization procedure
Calculated 26538 grid points in 1 s
Found the set of lowest grid points in 0 s
Calculated POLY solution 0 s, total time 1 s
POLY: l-e,,
Options /VWCS/:
Output from POLY-3, equilibrium = 1, label A0 , database: USER
Conditions:
P=101325, N=1, T=900, W(SI)=2E-2, W(MG)=4E-2, W(CU)=2E-2
DEGREES OF FREEDOM 0
Temperature 900.00 K ( 626.85 C), Pressure 1.013250E+05
Number of moles of components 1.00000E+00, Mass in grams 2.71965E+01
Total Gibbs energy -3.81928E+04, Enthalpy 2.74567E+04, Volume 0.00000E+00
Component Moles W-Fraction Activity Potential Ref.stat
AL 9.2731E-01 9.2000E-01 8.1424E-03 -3.5998E+04 SER
CU 8.5596E-03 2.0000E-02 5.5930E-07 -1.0773E+05 SER
MG 4.4759E-02 4.0000E-02 1.2687E-04 -6.7141E+04 SER
SI 1.9367E-02 2.0000E-02 2.2488E-03 -4.5627E+04 SER
LIQUID Status ENTERED Driving force 0.0000E+00
Moles 1.0000E+00, Mass 2.7197E+01, Volume fraction 0.0000E+00 Mass fractions:
AL 9.20000E-01 MG 4.00000E-02 SI 2.00000E-02 CU 2.00000E-02
POLY: s-a-v 1 t
Min value /0/: 750 900 1
POLY:
POLY: ent var nl=1;
POLY: ent var nfcc=0;
POLY: ent var nl=np(liquid)*nl;
POLY: ent fun ns=1-nl;
POLY: ent var nfcc=nfcc+nl*np(fcc_a1);
POLY: ent var wsi=w(liquid,si);
POLY: ent var wmg=w(liquid,mg);
POLY: ent var wcu=w(liquid,cu);
POLY: ent tab tab1
Variable(s): t nl ns nfcc
&
POLY: s-c w(si)=wsi w(mg)=wmg w(cu)=wcu
POLY: save tcex30a y
POLY:
POLY: step
Option? /NORMAL/: eva
Variable name(s): wsi wmg wcu
No initial equilibrium, using default
...OK
Phase Region from 900.000 for:
LIQUID
Global check of adding phase at 8.97741E+02
Calculated 5 equilibria
Phase Region from 897.741 for:
LIQUID
FCC_A1
Global test at 8.90000E+02 .... OK
Global test at 8.80000E+02 .... OK
Global test at 8.70000E+02 .... OK
Global test at 8.60000E+02 .... OK
Global check of adding phase at 8.57875E+02
Calculated 43 equilibria
Phase Region from 857.875 for:
LIQUID
FCC_A1
MG2SI
Global test at 8.50000E+02 .... OK
Global test at 8.40000E+02 .... OK
Global test at 8.30000E+02 .... OK
Global test at 8.20000E+02 .... OK
Global test at 8.10000E+02 .... OK
Global test at 8.00000E+02 .... OK
Global test at 7.90000E+02 .... OK
Global test at 7.80000E+02 .... OK
Global check of adding phase at 7.78888E+02
Calculated 82 equilibria
Phase Region from 778.888 for:
LIQUID
ALCU_THETA
FCC_A1
MG2SI
Global check of adding phase at 7.73208E+02
Calculated 8 equilibria
Phase Region from 773.208 for:
LIQUID
ALCU_THETA
DIAMOND_A4
FCC_A1
MG2SI
Calculated 2 equilibria
Phase Region from 773.208 for:
ALCU_THETA
DIAMOND_A4
FCC_A1
MG2SI
Global test at 7.66000E+02 .... OK
Global test at 7.56000E+02 .... OK
Terminating at 750.000
Calculated 27 equilibria
*** Buffer saved on file: c:\jenkins\workspace\dev_pipeline\generate_console_examples\examples\tcex30A\tcex30a.POLY3
POLY:
POLY: post
POLY-3 POSTPROCESSOR VERSION 3.2
Setting automatic diagram axes
POST: s-d-a x tab1
COLUMN NUMBER /*/: 3
POST: s-d-a y t-c
POST:
POST: s-s-s y
AUTOMATIC SCALING (Y OR N) /N/: n
MIN VALUE : 500 640
POST: s-lab b
POST: se-ax-te x n
AXIS TEXT : Mole fraction of solid
POST: set-title example 30Aa
POST: plot
POST:
POST: SET_EXP_FILE_FORMAT 5
POST: MAKE c:\jenkins\workspace\dev_pipeline\generate_console_examples/unite/distribution\macroResult.exp Y
POST: SET_EXP_FILE_FORMAT 10
POST:
POST:
POST:Hit RETURN to continue
POST: back
POLY: read,,
POLY: po
POLY-3 POSTPROCESSOR VERSION 3.2
Setting automatic diagram axes
POST: s-d-a x tab1
COLUMN NUMBER /*/: 4
POST: s-d-a y t-c
POST: se-ax-te x n
AXIS TEXT : Mole fraction of fcc
POST: set-title example 30Ab
POST:
POST: plot

POST:
POST: SET_EXP_FILE_FORMAT 5
POST: MAKE c:\jenkins\workspace\dev_pipeline\generate_console_examples/unite/distribution\macroResult.exp Y
POST: SET_EXP_FILE_FORMAT 10
POST:
POST:
POST:Hit RETURN to continue
POST: s-d-a x t-c
POST: s-d-a y w(liquid,*),,
POST: set-title example 30Ac
POST: s-l d
POST:
POST: plot
POST:
POST: SET_EXP_FILE_FORMAT 5
POST: MAKE c:\jenkins\workspace\dev_pipeline\generate_console_examples/unite/distribution\macroResult.exp Y
POST: SET_EXP_FILE_FORMAT 10
POST:
POST:
POST: set-inter
POST:
tcex30B

SYS:About

Thermo-Calc / DICTRA is software package for calculation of phase diagrams,

simulation of phase transformation kinetics and much more.

Copyright Foundation for Computational Thermodynamics,

Stockholm, Sweden

Software running on Windows 64-bit wordlength

Compiler: unknown compiler
License library version: 9.7.0.0036
Linked: Tue Oct 15 12:24:46 2024

SYS:SYS:MACRO
SYS: set-echo
SYS:
SYS: @@ Scheil calculation for an Al-4Mg-2Si-2Cu alloy
SYS:
SYS: @@ This is the second of two examples showing how to
SYS: @@ do a Scheil calculation for an Al-4Mg-2Si-2Cu alloy.
SYS: @@ In part A, you used the POLY3 module and the
SYS: @@ STEP_WITH_OPTIONS command with an Evaluate setting.
SYS:
SYS: @@ This is part B where you use the SCHEIL module commands
SYS: @@ to do the same thing.
SYS:
SYS: go scheil
15:14:48,299 [Thread-0] INFO LicenseManager: Initializing user: [email protected]
15:14:48,309 [Thread-0] INFO LicenseController: Running License Spring in DEV environment.
15:14:49,348 [Thread-0] INFO LicenseManager: There is an activated standalone license for [email protected] for TC-
Application
15:14:49,349 [Thread-0] INFO StandaloneLicenseController: Checking out license for: Thermo-Calc
SCHEIL: start
THERMODYNAMIC DATABASE module
Database folder:
C:\jenkins\workspace\dev_pipeline\generate_console_examples\databases\data
Current database: Steels/Fe-Alloys v11.0

VA /- DEFINED
DICTRA_FCC_A1 REJECTED
Database /TCFE11/: user tcex30_cost2.TDB
Current database: User defined Database
This database does not support the DATABASE_INFORMATION command

VA /- DEFINED
15:14:50,346 [Thread-0] INFO TDBFileParser: USER_796321178_19, number of lines read: 880
15:14:50,886 [Thread-0] INFO DatabaseUtils: Parsing of USER_796321178_19 completed in 622 ms
Major element or alloy: al
Composition input in mass (weight percent? /Y/:
1st alloying element: mg 4 si 2 cu 2
Next alloying element:
Temperature (C /2000/: 800
VA /- DEFINED
REINITIATING GES .....
AL DEFINED
MG DEFINED
SI DEFINED
CU DEFINED

This database has following phases for the defined system

LIQUID:L AL12MG17 ALCE_AMORPHOUS
ALCUZN_T ALCU_DELTA ALCU_EPSILON
ALCU_ETA ALCU_PRIME ALCU_THETA
ALCU_ZETA ALLI ALMG_BETA
ALMG_EPS ALMG_GAMMA ALMO
ALM_D019 ALND_AMORPHOUS ALTI
BCC_A2 BCC_B2 BCT_A5
CBCC_A12 CR3SI_A15 CRSI2
CU19SI6_ETA CU33SI7_DELTA CU4SI_EPSILON
CU56SI11_GAMMA CU6Y CUB_A13
CUB_A15 CUMG2 CUMGSI_SIGMA
CUMGSI_TAU CUZN_GAMMA DIAMOND_A4
FCC_A1 GAMMA_D83 GAMMA_H
HCP_A3 HCP_ZN LAVES_C14
LAVES_C15 LAVES_C36 MG24Y5
MG2SI MG2Y MG2ZN11
MG2ZN3 MGY_GAMMA MGZN
PHI QPHASE SIV3
SPHASE TAU VPHASE
Reject phase(s) /NONE/: *
LIQUID:L AL12MG17 ALCE_AMORPHOUS
ALCUZN_T ALCU_DELTA ALCU_EPSILON
ALCU_ETA ALCU_PRIME ALCU_THETA
ALCU_ZETA ALLI ALMG_BETA
ALMG_EPS ALMG_GAMMA ALMO
ALM_D019 ALND_AMORPHOUS ALTI
BCC_A2 BCC_B2 BCT_A5
CBCC_A12 CR3SI_A15 CRSI2
CU19SI6_ETA CU33SI7_DELTA CU4SI_EPSILON
CU56SI11_GAMMA CU6Y CUB_A13
CUB_A15 CUMG2 CUMGSI_SIGMA
CUMGSI_TAU CUZN_GAMMA DIAMOND_A4
FCC_A1 GAMMA_D83 GAMMA_H
HCP_A3 HCP_ZN LAVES_C14
LAVES_C15 LAVES_C36 MG24Y5
MG2SI MG2Y MG2ZN11
MG2ZN3 MGY_GAMMA MGZN
PHI QPHASE SIV3
SPHASE TAU VPHASE
REJECTED
Restore phase(s):: liquid fcc_a1 alcu_th mg2si diamond_a4 al12mg17
LIQUID:L FCC_A1 ALCU_THETA
MG2SI DIAMOND_A4 AL12MG17
RESTORED
Restore phase(s): /NONE/:

........................................................
 The following phases are retained in this system:
LIQUID:L AL12MG17 ALCU_THETA
DIAMOND_A4 FCC_A1 MG2SI
........................................................
OK? /Y/: Y
15:14:51,058 [Thread-0] INFO JavaWrapper: *** Invoking Gibbs Energy System v6 ***
ELEMENTS .....
SPECIES ......
PHASES .......
PARAMETERS ...
FUNCTIONS ....
Use the command LIST_REFERENCES to see the list of references for assessed data
-OK-
Should any phase have a miscibility gap check? /N/: N
15:14:51,585 [Thread-0] INFO Database: Preparing system for use: USER_796321178_19
15:14:52,643 [Thread-0] INFO Phase: Preparing phase for use: LIQUID
15:14:53,078 [Thread-0] INFO Phase: Preparing phase for use: AL12MG17
15:14:53,414 [Thread-0] INFO Phase: Preparing phase for use: ALCU_THETA
15:14:53,708 [Thread-0] INFO Phase: Preparing phase for use: DIAMOND_A4
15:14:54,045 [Thread-0] INFO Phase: Preparing phase for use: FCC_A1
15:14:54,356 [Thread-0] INFO Phase: Preparing phase for use: MG2SI
LIQUID PHASE NAME: LIQUID
Fast diffusing components: /NONE/:
This command is a combination of CHANGE_STATUS and SET_CONDITION
to calculate directly when a phase may form by releasing one condition.
You must release one of these conditions
T=1073.15, W(MG)=4E-2, W(SI)=2E-2, W(CU)=2E-2, P=100000, N=1
DEGREES OF FREEDOM 0
PHASE CHANGE AT 897.740742588
FCC_A1#1 forms
Testing POLY result by global minimization procedure
Calculated 5945 grid points in 0 s
CALCULATING USING NORMAL EQUILIBRIUM CONDITIONS
...OK
Phase Region from 897.831 for:
LIQUID
Terminating at 897.931
Calculated 4 equilibria
Phase Region from 897.831 for:
LIQUID
Global check of adding phase at 8.97741E+02
Calculated 3 equilibria
Phase Region from 897.741 for:
LIQUID
FCC_A1
Global test at 8.89831E+02 .... OK
Global test at 8.79831E+02 .... OK
Global test at 8.69831E+02 .... OK
Global test at 8.59831E+02 .... OK
Global check of adding phase at 8.57535E+02
Calculated 43 equilibria
Phase Region from 857.535 for:
LIQUID
FCC_A1
MG2SI
Global test at 8.49831E+02 .... OK
Global test at 8.39831E+02 .... OK
Global test at 8.29831E+02 .... OK
Global check of removing phase at 8.26196E+02
Calculated 34 equilibria
Phase Region from 826.196 for:
FCC_A1
MG2SI
Calculated 4 equilibria
*** Buffer saved on file: C:\Users\azureuser\AppData\Local\Temp\SCHEIL_1708.POLY3
POSTPROCESSOR VERSION 3.2
Setting automatic diagram axes
POSTPROCESSOR VERSION 3.2
Setting automatic diagram axes
An EXP file C:\Users\AZUREU~1\AppData\Local\Temp\SCHEIL_EQ_1708.EXP
has been created to store the equilibrium solidification results.
CALCULATING SCHEIL SOLIDFICATION
T(C) fraction solid
624.6807 0.000000
PHASE REGION:LIQUID + FCC_A1
T(C) fraction solid
624.5851 0.2038889E-03
623.5851 0.3538798E-01
622.5851 0.6842453E-01
621.5851 0.9949709E-01
620.5851 0.1287693
619.5851 0.1563873
618.5851 0.1824824
617.5851 0.2071723
616.5851 0.2305634
615.5851 0.2527515
614.5851 0.2738237
613.5851 0.2938587
612.5851 0.3129285
611.5851 0.3310983
610.5851 0.3484280
609.5851 0.3649722
608.5851 0.3807809
607.5851 0.3959003
606.5851 0.4103725
605.5851 0.4242366
604.5851 0.4375286
603.5851 0.4502817
602.5851 0.4625266
601.5851 0.4742918
600.5851 0.4856038
599.5851 0.4964872
 598.5851 0.5069647
597.5851 0.5170577
596.5851 0.5267860
595.5851 0.5361681
594.5851 0.5452213
593.5851 0.5539619
592.5851 0.5624050
591.5851 0.5705648
590.5851 0.5784547
589.5851 0.5860871
588.5851 0.5934739
587.5851 0.6006261
586.5851 0.6075542
585.5851 0.6142679
PHASE REGION:LIQUID + FCC_A1 + MG2SI
T(C) fraction solid
584.7245 0.6199090
583.7245 0.6576760
582.7245 0.6886411
581.7245 0.7144754
580.7245 0.7363465
579.7245 0.7550939
578.7245 0.7713365
577.7245 0.7855406
576.7245 0.7980640
575.7245 0.8091857
574.7245 0.8191265
573.7245 0.8280633
572.7245 0.8361395
571.7245 0.8434725
570.7245 0.8501596
569.7245 0.8562816
568.7245 0.8619067
567.7245 0.8670925
566.7245 0.8718879
565.7245 0.8763351
564.7245 0.8804703
563.7245 0.8843250
562.7245 0.8879265
561.7245 0.8912987
560.7245 0.8944628
559.7245 0.8974371
558.7245 0.9002382
557.7245 0.9028806
556.7245 0.9053773
555.7245 0.9077400
554.7245 0.9099790
553.7245 0.9121039
552.7245 0.9141230
551.7245 0.9160440
550.7245 0.9178738
549.7245 0.9196187
548.7245 0.9212845
547.7245 0.9228765
546.7245 0.9243993
545.7245 0.9258573
544.7245 0.9272547
543.7245 0.9285951
542.7245 0.9298819
541.7245 0.9311183
540.7245 0.9323071
539.7245 0.9334511
538.7245 0.9345527
537.7245 0.9356142
536.7245 0.9366378
535.7245 0.9376256
534.7245 0.9385793
533.7245 0.9395007
532.7245 0.9403914
531.7245 0.9412529
530.7245 0.9420867
529.7245 0.9428941
528.7245 0.9436762
527.7245 0.9444344
526.7245 0.9451697
525.7245 0.9458831
524.7245 0.9465756
523.7245 0.9472482
522.7245 0.9479016
521.7245 0.9485367
520.7245 0.9491543
519.7245 0.9497551
518.7245 0.9503399
517.7245 0.9509091
516.7245 0.9514636
515.7245 0.9520038
514.7245 0.9525303
513.7245 0.9530437
512.7245 0.9535444
511.7245 0.9540330
510.7245 0.9545099
509.7245 0.9549755
508.7245 0.9554302
507.7245 0.9558745
506.7245 0.9563086
PHASE REGION:LIQUID + ALCU_THETA + FCC_A1 + MG2SI
T(C) fraction solid
505.7364 0.9567319
504.7364 0.9594803
503.7364 0.9618348
502.7364 0.9638799
501.7364 0.9656767
500.7364 0.9672706
500.0670 0.9682413
PHASE REGION:ALCU_THETA + DIAMOND_A4 + FCC_A1 + MG2SI
T(C) fraction solid
500.0351 1.000000
Calculating properties ...
Liquidus temperature: 897.741 K
Solidus temperature: 773.185 K
 ..................................................... ......
The following axis variables are available
T - Temperature in Celsius
NL/BL/VL - Mole/mass/volume fraction of liquid
NS/BS/VS - Mole/mass/volume fraction of all solid phases
NS(ph)/BS(ph) - Mole/mass fraction of a solid phase
VS(ph) - Volume fraction of a solid phase
W(ph,el) - Weight fraction of an element in a phase
X(ph,el) - Mole fraction of an element in a phase
Y(ph,el) - Site fraction of an element in a phase
NN(ph,el) - Distribution of an element in a phase
NH/BH - Heat release and Latent heat per mole/gram
CP/BCP - Apparent heat capacity per mole/gram
NV/NV(ph) - Molar volume of the system or a phase
DS/DS(ph) - Average density of the system or a phase
BT - Apparent volumetric TEC of the system
DVIS(ph) - Dynamic viscosity of a phase
KVIS(ph) - Kinematic viscosity of a phase
SURF(ph) - Surface tension of a liquid phase
ELRS/ELRS(ph) - Electrical resistivity of the system or a phase
ELCD/ELCD(ph) - Electrical conductivity of the system or a phase
THCD/THCD(ph) - Thermal conductivity of the system or a phase
THRS/THRS(ph) - Thermal resistivity of the system or a phase
THDF/THDF(ph) - Thermal diffusivity of the system or a phase
DGV - Driving force for evaporation
DHV - Evaporation enthalpy
MMG - Molar mass of gas
XAVG(el) - Mole fraction of an element in solid phases
WAVG(el) - Mass fraction of an element in solid phases
"el" and "ph" are name of element and phase, respectively
"*" can be used as a wild character for "el" and "ph"
................................................................
POST:
POST:Hit RETURN to continue
POST: s-d-a x t
POST: s-d-a y w(liquid,*),,,,,,
POST: s-s-s y n 0 0.3
POST: set-lab F
POST:
POST: SET_EXP_FILE_FORMAT 5
POST: MAKE c:\jenkins\workspace\dev_pipeline\generate_console_examples/unite/distribution\macroResult.exp Y
POST: SET_EXP_FILE_FORMAT 10
POST:
POST: plot,,,,
POST:
POST: set-inter
POST:
tcex31

SYS:About

Thermo-Calc / DICTRA is software package for calculation of phase diagrams,

simulation of phase transformation kinetics and much more.

Copyright Foundation for Computational Thermodynamics,

Stockholm, Sweden

Software running on Windows 64-bit wordlength

Compiler: unknown compiler
License library version: 9.7.0.0036
Linked: Tue Oct 15 12:24:46 2024

SYS:SYS:MACRO
SYS: set-echo
SYS:
SYS: @@ Using the GES module to calculate CVM
SYS:
SYS: @@ This example calculates the CVM and compares it with the
SYS: @@ sublattices of a fictitious A B system. You also learn how
SYS: @@ to overlay diagrams from two calculations.
SYS:
SYS: @@ This example uses some GES commands that are not yet
SYS: @@ supported by GES6. Therefore, we enforce the use of GES5.
SYS: set-ges-version 5
SYS:
SYS: set-log ex31,,,
SYS:
SYS: go g
... the command in full is GOTO_MODULE
GIBBS ENERGY SYSTEM
GES5:
GES5: @@ Enter the elements and the reference states
GES5: e-e A B
... the command in full is ENTER_ELEMENT
15:16:19,142 [Thread-0] INFO LicenseManager: Initializing user: [email protected]
15:16:19,154 [Thread-0] INFO LicenseController: Running License Spring in DEV environment.
15:16:20,240 [Thread-0] INFO LicenseManager: There is an activated standalone license for [email protected] for TC-
Application
THERMODYNAMIC DATABASE module
Database folder:
C:\jenkins\workspace\dev_pipeline\generate_console_examples\databases\data
Current database: Steels/Fe-Alloys v11.0

VA /- DEFINED
DICTRA_FCC_A1 REJECTED
GES5: a-e-d A
... the command in full is AMEND_ELEMENT_DATA
NEW STABLE ELEMENT REFERENCE /UNKNOWN/: FCC
NEW ATOMIC MASS /0/: 10
NEW H(298.15-H(0 /0/: 0
NEW S(298.15 /0/: 0
Default element reference state symbol index /1/: 1
GES5: a-e-d B
... the command in full is AMEND_ELEMENT_DATA
NEW STABLE ELEMENT REFERENCE /BETA_RHOMBO_B/: FCC
NEW ATOMIC MASS /10.811/: 10
NEW H(298.15-H(0 /1222/: 0
NEW S(298.15 /5.9/: 0
Default element reference state symbol index /1/: 1
GES5:
GES5: @@ =====================================================
GES5: @@ These species represent the clusters. 4 clusters A3B are
GES5: @@ needed as the B atom can be on 4 different sublattices etc.
GES5:
GES5: e-sp S0 A
... the command in full is ENTER_SPECIES
GES5: e-sp S11 A.75B.25
... the command in full is ENTER_SPECIES
GES5: e-sp S12 A.75B.25
... the command in full is ENTER_SPECIES
GES5: e-sp S13 A.75B.25
... the command in full is ENTER_SPECIES
GES5: e-sp S14 A.75B.25
... the command in full is ENTER_SPECIES
GES5: e-sp S21 A.5B.5
... the command in full is ENTER_SPECIES
GES5: e-sp S22 A.5B.5
... the command in full is ENTER_SPECIES
GES5: e-sp S23 A.5B.5
... the command in full is ENTER_SPECIES
GES5: e-sp S24 A.5B.5
... the command in full is ENTER_SPECIES
GES5: e-sp S25 A.5B.5
... the command in full is ENTER_SPECIES
GES5: e-sp S26 A.5B.5
... the command in full is ENTER_SPECIES
GES5: e-sp S31 A.25B.75
... the command in full is ENTER_SPECIES
GES5: e-sp S32 A.25B.75
... the command in full is ENTER_SPECIES
GES5: e-sp S33 A.25B.75
... the command in full is ENTER_SPECIES
GES5: e-sp S34 A.25B.75
... the command in full is ENTER_SPECIES
GES5: e-sp S4 B
... the command in full is ENTER_SPECIES
GES5:
GES5: @@ ==============================================================
GES5: @@ This function describes the bond energy A-B at equiatomic
GES5: @@ composition.
GES5: e-sy fun UIJ
... the command in full is ENTER_SYMBOL
LOW TEMPERATURE LIMIT /298.15/: 298.15
FUNCTION: -100*R;
HIGH TEMPERATURE LIMIT /6000/: 6000
ANY MORE RANGES /N/: N
GES5:
GES5: @@ These functions describe the end-member energies at
GES5: @@ A3B, A2B2 and AB3 respectivly.
GES5: @@ In the simplest case, like here, they are just the
GES5: @@ bond energy multiplied with 3, 4 and 3, respectively.
GES5:
GES5: e-sy fun GA3B1,,3*UIJ;,,,
... the command in full is ENTER_SYMBOL
GES5: e-sy fun GA2B2,,4*UIJ;,,,
... the command in full is ENTER_SYMBOL
GES5: e-sy fun GA1B3,,3*UIJ;,,,
... the command in full is ENTER_SYMBOL
GES5:
GES5: @@ ==================================================
GES5: @@ This is the FCC phase with CVM for both LRO and SRO
GES5: e-ph CVM_TET
... the command in full is ENTER_PHASE
TYPE CODE:
NUMBER OF SUBLATTICES /1/: 1
NAME OF CONSTITUENT: S0 S11 S12 S13 S14 S21 S22 S23 S24 S25 S26 S31 S32 S33 S34 S4
NAME OF CONSTITUENT:
WILL YOU ADD CONSTITUENTS LATER /NO/: NO
DO YOU WANT A LIST OF POSSIBLE PARAMETERS /NO/: NO
GES5: E-PAR G(C,S11),,GA3B1;,,,
... the command in full is ENTER_PARAMETER
G(CVM_TET,S11;0)-0.75 G(FCC,A;0)-0.25 G(FCC,B;0)
GES5: E-PAR G(C,S12),,GA3B1;,,,
... the command in full is ENTER_PARAMETER
G(CVM_TET,S12;0)-0.75 G(FCC,A;0)-0.25 G(FCC,B;0)
GES5: E-PAR G(C,S13),,GA3B1;,,,
... the command in full is ENTER_PARAMETER
G(CVM_TET,S13;0)-0.75 G(FCC,A;0)-0.25 G(FCC,B;0)
GES5: E-PAR G(C,S14),,GA3B1;,,,
... the command in full is ENTER_PARAMETER
G(CVM_TET,S14;0)-0.75 G(FCC,A;0)-0.25 G(FCC,B;0)
GES5: E-PAR G(C,S21),,GA2B2;,,,
... the command in full is ENTER_PARAMETER
G(CVM_TET,S21;0)-0.5 G(FCC,A;0)-0.5 G(FCC,B;0)
GES5: E-PAR G(C,S22),,GA2B2;,,,,
... the command in full is ENTER_PARAMETER
G(CVM_TET,S22;0)-0.5 G(FCC,A;0)-0.5 G(FCC,B;0)
GES5: E-PAR G(C,S23),,GA2B2;,,,
... the command in full is ENTER_PARAMETER
G(CVM_TET,S23;0)-0.5 G(FCC,A;0)-0.5 G(FCC,B;0)
GES5: E-PAR G(C,S24),,GA2B2;,,,,
... the command in full is ENTER_PARAMETER
G(CVM_TET,S24;0)-0.5 G(FCC,A;0)-0.5 G(FCC,B;0)
GES5: E-PAR G(C,S25),,GA2B2;,,,
... the command in full is ENTER_PARAMETER
G(CVM_TET,S25;0)-0.5 G(FCC,A;0)-0.5 G(FCC,B;0)
GES5: E-PAR G(C,S26),,GA2B2;,,,
... the command in full is ENTER_PARAMETER
G(CVM_TET,S26;0)-0.5 G(FCC,A;0)-0.5 G(FCC,B;0)
GES5: E-PAR G(C,S31),,GA1B3;,,,
... the command in full is ENTER_PARAMETER
G(CVM_TET,S31;0)-0.25 G(FCC,A;0)-0.75 G(FCC,B;0)
GES5: E-PAR G(C,S32),,GA1B3;,,,
... the command in full is ENTER_PARAMETER
G(CVM_TET,S32;0)-0.25 G(FCC,A;0)-0.75 G(FCC,B;0)
GES5: E-PAR G(C,S33),,GA1B3;,,,
... the command in full is ENTER_PARAMETER
G(CVM_TET,S33;0)-0.25 G(FCC,A;0)-0.75 G(FCC,B;0)
GES5: E-PAR G(C,S34),,GA1B3;,,,
... the command in full is ENTER_PARAMETER
G(CVM_TET,S34;0)-0.25 G(FCC,A;0)-0.75 G(FCC,B;0)
GES5: l-d,,,,
... the command in full is LIST_DATA
1OUTPUT FROM GIBBS ENERGY SYSTEM ON PC / WINDOWS NT DATE 2024-10-15
FROM DATABASE: User data 2024.10.15
ALL DATA IN SI UNITS
FUNCTIONS VALID FOR 298.15<T< 6000.00 K UNLESS OTHER LIMITS STATED

ELEMENT STABLE ELEMENT REFERENCE MASS H298-H0 S298

1 A FCC 1.0000E+01 0.0000E+00 0.0000E+00
2 B FCC 1.0000E+01 0.0000E+00 0.0000E+00

SPECIES STOICHIOMETRY
1 A A
2 B B
3 S0 A
4 S11 A0.75B0.25
5 S12 A0.75B0.25
6 S13 A0.75B0.25
7 S14 A0.75B0.25
8 S21 A0.5B0.5
9 S22 A0.5B0.5
10 S23 A0.5B0.5
11 S24 A0.5B0.5
12 S25 A0.5B0.5
13 S26 A0.5B0.5
14 S31 A0.25B0.75
15 S32 A0.25B0.75
16 S33 A0.25B0.75
17 S34 A0.25B0.75
18 S4 B

CVM_TET
CONSTITUENTS: S0,S11,S12,S13,S14,S21,S22,S23,S24,S25,S26,S31,S32,S33,S34,
S4
G(CVM_TET,S0;0)-G(FCC,A;0) = 0.0
G(CVM_TET,S11;0)-0.75 G(FCC,A;0)-0.25 G(FCC,B;0) = +GA3B1
G(CVM_TET,S12;0)-0.75 G(FCC,A;0)-0.25 G(FCC,B;0) = +GA3B1
G(CVM_TET,S13;0)-0.75 G(FCC,A;0)-0.25 G(FCC,B;0) = +GA3B1
G(CVM_TET,S14;0)-0.75 G(FCC,A;0)-0.25 G(FCC,B;0) = +GA3B1
G(CVM_TET,S21;0)-0.5 G(FCC,A;0)-0.5 G(FCC,B;0) = +GA2B2
G(CVM_TET,S22;0)-0.5 G(FCC,A;0)-0.5 G(FCC,B;0) = +GA2B2
G(CVM_TET,S23;0)-0.5 G(FCC,A;0)-0.5 G(FCC,B;0) = +GA2B2
G(CVM_TET,S24;0)-0.5 G(FCC,A;0)-0.5 G(FCC,B;0) = +GA2B2
 G(CVM_TET,S25;0)-0.5 G(FCC,A;0)-0.5 G(FCC,B;0) = +GA2B2
G(CVM_TET,S26;0)-0.5 G(FCC,A;0)-0.5 G(FCC,B;0) = +GA2B2
G(CVM_TET,S31;0)-0.25 G(FCC,A;0)-0.75 G(FCC,B;0) = +GA1B3
G(CVM_TET,S32;0)-0.25 G(FCC,A;0)-0.75 G(FCC,B;0) = +GA1B3
G(CVM_TET,S33;0)-0.25 G(FCC,A;0)-0.75 G(FCC,B;0) = +GA1B3
G(CVM_TET,S34;0)-0.25 G(FCC,A;0)-0.75 G(FCC,B;0) = +GA1B3
G(CVM_TET,S4;0)-G(FCC,B;0) = 0.0
SYMBOL STATUS VALUE/FUNCTION
FUNCTION R 298.15 8.31451000000000 ; 6000 N REF0 !
2 RTLNP 20000000 +R*T*LN(1E-05*P)
103 UIJ 20000000 -100*R
104 GA3B1 20000000 +3*UIJ
105 GA2B2 20000000 +4*UIJ
106 GA1B3 20000000 +3*UIJ

GES5:
GES5:Hit RETURN to continue
GES5:
GES5: @@ =========================================
GES5: @@ This is an FCC phase with no SRO but LRO
GES5: @@ described with the sublattice model
GES5:
GES5: E-PH LRO
... the command in full is ENTER_PHASE
TYPE CODE:
NUMBER OF SUBLATTICES /1/: 4
NUMBER OF SITES IN SUBLATTICE 1 /1/: .25
NUMBER OF SITES IN SUBLATTICE 2 /1/: .25
NUMBER OF SITES IN SUBLATTICE 3 /1/: .25
NUMBER OF SITES IN SUBLATTICE 4 /1/: .25
CONSTITUENTS IN SUBLATTICE 1
NAME OF CONSTITUENT: A B;
CONSTITUENTS IN SUBLATTICE 2
NAME OF CONSTITUENT: A B;
CONSTITUENTS IN SUBLATTICE 3
NAME OF CONSTITUENT: A B;
CONSTITUENTS IN SUBLATTICE 4
NAME OF CONSTITUENT: A B;
WILL YOU ADD CONSTITUENTS LATER /NO/: NO
DO YOU WANT A LIST OF POSSIBLE PARAMETERS /NO/: NO
GES5:
GES5: E-PAR G(L,A:A:A:B),,GA3B1;,,,,
... the command in full is ENTER_PARAMETER
G(LRO,A:A:A:B;0)-0.75 G(FCC,A;0)-0.25 G(FCC,B;0)
GES5: E-PAR G(L,A:A:B:A),,GA3B1;,,,,
... the command in full is ENTER_PARAMETER
G(LRO,A:A:B:A;0)-0.75 G(FCC,A;0)-0.25 G(FCC,B;0)
GES5: E-PAR G(L,A:B:A:A),,GA3B1;,,,,
... the command in full is ENTER_PARAMETER
G(LRO,A:B:A:A;0)-0.75 G(FCC,A;0)-0.25 G(FCC,B;0)
GES5: E-PAR G(L,B:A:A:A),,GA3B1;,,,,
... the command in full is ENTER_PARAMETER
G(LRO,B:A:A:A;0)-0.75 G(FCC,A;0)-0.25 G(FCC,B;0)
GES5: E-PAR G(L,A:B:B:B),,GA1B3;,,,,
... the command in full is ENTER_PARAMETER
G(LRO,A:B:B:B;0)-0.25 G(FCC,A;0)-0.75 G(FCC,B;0)
GES5: E-PAR G(L,B:A:B:B),,GA1B3;,,,
... the command in full is ENTER_PARAMETER
G(LRO,B:A:B:B;0)-0.25 G(FCC,A;0)-0.75 G(FCC,B;0)
GES5: E-PAR G(L,B:B:A:B),,GA1B3;,,,,
... the command in full is ENTER_PARAMETER
G(LRO,B:B:A:B;0)-0.25 G(FCC,A;0)-0.75 G(FCC,B;0)
GES5: E-PAR G(L,B:B:B:A),,GA1B3;,,,,
... the command in full is ENTER_PARAMETER
G(LRO,B:B:B:A;0)-0.25 G(FCC,A;0)-0.75 G(FCC,B;0)
GES5: E-PAR G(L,A:A:B:B),,GA2B2;,,,
... the command in full is ENTER_PARAMETER
G(LRO,A:A:B:B;0)-0.5 G(FCC,A;0)-0.5 G(FCC,B;0)
GES5: E-PAR G(L,A:B:A:B),,GA2B2;,,,,
... the command in full is ENTER_PARAMETER
G(LRO,A:B:A:B;0)-0.5 G(FCC,A;0)-0.5 G(FCC,B;0)
GES5: E-PAR G(L,B:A:A:B),,GA2B2;,,,
... the command in full is ENTER_PARAMETER
G(LRO,B:A:A:B;0)-0.5 G(FCC,A;0)-0.5 G(FCC,B;0)
GES5: E-PAR G(L,A:B:B:A),,GA2B2;,,,,
... the command in full is ENTER_PARAMETER
G(LRO,A:B:B:A;0)-0.5 G(FCC,A;0)-0.5 G(FCC,B;0)
GES5: E-PAR G(L,B:A:B:A),,GA2B2;,,,,
... the command in full is ENTER_PARAMETER
G(LRO,B:A:B:A;0)-0.5 G(FCC,A;0)-0.5 G(FCC,B;0)
GES5: E-PAR G(L,B:B:A:A),,GA2B2;,,,,
... the command in full is ENTER_PARAMETER
G(LRO,B:B:A:A;0)-0.5 G(FCC,A;0)-0.5 G(FCC,B;0)
GES5: l-p-d lro
... the command in full is LIST_PHASE_DATA

LRO
EXCESS MODEL IS REDLICH-KISTER_MUGGIANU
4 SUBLATTICES, SITES .25: .25: .25: .25
CONSTITUENTS: A,B : A,B : A,B : A,B
G(LRO,A:A:A:A;0)-G(FCC,A;0) = 0.0
G(LRO,B:A:A:A;0)-0.75 G(FCC,A;0)-0.25 G(FCC,B;0) = +GA3B1
G(LRO,A:B:A:A;0)-0.75 G(FCC,A;0)-0.25 G(FCC,B;0) = +GA3B1
G(LRO,B:B:A:A;0)-0.5 G(FCC,A;0)-0.5 G(FCC,B;0) = +GA2B2
G(LRO,A:A:B:A;0)-0.75 G(FCC,A;0)-0.25 G(FCC,B;0) = +GA3B1
G(LRO,B:A:B:A;0)-0.5 G(FCC,A;0)-0.5 G(FCC,B;0) = +GA2B2
G(LRO,A:B:B:A;0)-0.5 G(FCC,A;0)-0.5 G(FCC,B;0) = +GA2B2
G(LRO,B:B:B:A;0)-0.25 G(FCC,A;0)-0.75 G(FCC,B;0) = +GA1B3
G(LRO,A:A:A:B;0)-0.75 G(FCC,A;0)-0.25 G(FCC,B;0) = +GA3B1
G(LRO,B:A:A:B;0)-0.5 G(FCC,A;0)-0.5 G(FCC,B;0) = +GA2B2
G(LRO,A:B:A:B;0)-0.5 G(FCC,A;0)-0.5 G(FCC,B;0) = +GA2B2
G(LRO,B:B:A:B;0)-0.25 G(FCC,A;0)-0.75 G(FCC,B;0) = +GA1B3
G(LRO,A:A:B:B;0)-0.5 G(FCC,A;0)-0.5 G(FCC,B;0) = +GA2B2
G(LRO,B:A:B:B;0)-0.25 G(FCC,A;0)-0.75 G(FCC,B;0) = +GA1B3
G(LRO,A:B:B:B;0)-0.25 G(FCC,A;0)-0.75 G(FCC,B;0) = +GA1B3
G(LRO,B:B:B:B;0)-G(FCC,B;0) = 0.0
GES5:
GES5: @@ ============================================================
GES5: @@ This is the FCC phase with no SRO and no LRO. The regular
GES5: @@ parameter is simply 12 times the bond energy as the ;1 and ;2
GES5: @@ parameters cancel when GA1B3=GA3B1=0.75*GA2B2
GES5:
GES5: e-ph fcc_a1
... the command in full is ENTER_PHASE
TYPE CODE:
NUMBER OF SUBLATTICES /1/: 1
NAME OF CONSTITUENT: A B
NAME OF CONSTITUENT:
WILL YOU ADD CONSTITUENTS LATER /NO/: NO
DO YOU WANT A LIST OF POSSIBLE PARAMETERS /NO/: NO
GES5:
GES5: e-par l(fcc,a,b;0),,GA3B1+1.5*GA2B2+GA1B3;,,,,,
... the command in full is ENTER_PARAMETER
L(FCC_A1,A,B;0)
GES5: e-par l(fcc,a,b;1),,2*GA3B1-2*GA1B3;,,,,,
... the command in full is ENTER_PARAMETER
L(FCC_A1,A,B;1)
GES5: e-par l(fcc,a,b;2),,GA3B1-1.5*GA2B2+GA1B3;,,,,
... the command in full is ENTER_PARAMETER
L(FCC_A1,A,B;2)
GES5: l-p-d fcc
... the command in full is LIST_PHASE_DATA

FCC_A1
EXCESS MODEL IS REDLICH-KISTER_MUGGIANU
CONSTITUENTS: A,B
G(FCC_A1,A;0)-G(FCC,A;0) = 0.0
G(FCC_A1,B;0)-G(FCC,B;0) = 0.0
L(FCC_A1,A,B;0) = +GA3B1+1.5*GA2B2+GA1B3
L(FCC_A1,A,B;1) = +2*GA3B1-2*GA1B3
L(FCC_A1,A,B;2) = +GA3B1-1.5*GA2B2+GA1B3
GES5:
GES5: @@ Finally, add together the LRO phase with the disordered FCC
GES5: @@ Note that the parameters in LRO give zero contribution
GES5: @@ when the phase is disordered
GES5:
GES5: amend-phase LRO dis FCC
... the command in full is AMEND_PHASE_DESCRIPTION
GES5:
GES5: @@
GES5: @@ This is the way to set CVM entropy calculation
GES5: am-ph cvm stat 02204030
... the command in full is AMEND_PHASE_DESCRIPTION
GES5:
GES5: l-p-d cvm
... the command in full is LIST_PHASE_DATA

CVM_TET
$ CVM-SRO ENTROPY CONTRIBUTION
CONSTITUENTS: S0,S11,S12,S13,S14,S21,S22,S23,S24,S25,S26,S31,S32,S33,S34,
S4
G(CVM_TET,S0;0)-G(FCC,A;0) = 0.0
G(CVM_TET,S11;0)-0.75 G(FCC,A;0)-0.25 G(FCC,B;0) = +GA3B1
G(CVM_TET,S12;0)-0.75 G(FCC,A;0)-0.25 G(FCC,B;0) = +GA3B1
G(CVM_TET,S13;0)-0.75 G(FCC,A;0)-0.25 G(FCC,B;0) = +GA3B1
G(CVM_TET,S14;0)-0.75 G(FCC,A;0)-0.25 G(FCC,B;0) = +GA3B1
G(CVM_TET,S21;0)-0.5 G(FCC,A;0)-0.5 G(FCC,B;0) = +GA2B2
G(CVM_TET,S22;0)-0.5 G(FCC,A;0)-0.5 G(FCC,B;0) = +GA2B2
G(CVM_TET,S23;0)-0.5 G(FCC,A;0)-0.5 G(FCC,B;0) = +GA2B2
G(CVM_TET,S24;0)-0.5 G(FCC,A;0)-0.5 G(FCC,B;0) = +GA2B2
G(CVM_TET,S25;0)-0.5 G(FCC,A;0)-0.5 G(FCC,B;0) = +GA2B2
G(CVM_TET,S26;0)-0.5 G(FCC,A;0)-0.5 G(FCC,B;0) = +GA2B2
G(CVM_TET,S31;0)-0.25 G(FCC,A;0)-0.75 G(FCC,B;0) = +GA1B3
G(CVM_TET,S32;0)-0.25 G(FCC,A;0)-0.75 G(FCC,B;0) = +GA1B3
G(CVM_TET,S33;0)-0.25 G(FCC,A;0)-0.75 G(FCC,B;0) = +GA1B3
G(CVM_TET,S34;0)-0.25 G(FCC,A;0)-0.75 G(FCC,B;0) = +GA1B3
G(CVM_TET,S4;0)-G(FCC,B;0) = 0.0
GES5:
GES5:Hit RETURN to continue
GES5:
GES5: @@ We need 3 CVM phases for the L10, L12 and disordered states
GES5: am-ph cvm
... the command in full is AMEND_PHASE_DESCRIPTION
AMEND WHAT /COMPOSITION_SETS/: COMPOSITION_SETS
NEW HIGHEST SET NUMBER /2/: 3
Creating a new composition set CVM_TET#2
GIVE FOR COMPOSITION SET 2
Major constituent(s) for sublattice 1: /$/: s11
Creating a new composition set CVM_TET#2
GIVE FOR COMPOSITION SET 3
Major constituent(s) for sublattice 1: /$/: none
GES5:
GES5: am-ph cvm maj
... the command in full is AMEND_PHASE_DESCRIPTION
Composition set /1/: 1
Major constituent(s) for sublattice 1: /S0 S11 S12 S13 S14 S21 S22 S23 S24 S25 S26 S31 S32 S33 S34 S/: S25
GES5:
GES5: @@ Also for the sublattice phase we need 3 composition sets
GES5: am-ph lro
... the command in full is AMEND_PHASE_DESCRIPTION
AMEND WHAT /COMPOSITION_SETS/: COMPOSITION_SETS
NEW HIGHEST SET NUMBER /2/: 3
Creating a new composition set LRO#2
GIVE FOR COMPOSITION SET 2
Major constituent(s) for sublattice 1: /A B/: *
Major constituent(s) for sublattice 2: /A B/: *
Major constituent(s) for sublattice 3: /A B/: *
Major constituent(s) for sublattice 4: /A B/: *
Creating a new composition set LRO#2
GIVE FOR COMPOSITION SET 3
Major constituent(s) for sublattice 1: /A B/: A
Major constituent(s) for sublattice 2: /A B/: A
Major constituent(s) for sublattice 3: /A B/: B
Major constituent(s) for sublattice 4: /A B/: B
GES5: am-ph lro
... the command in full is AMEND_PHASE_DESCRIPTION
AMEND WHAT /COMPOSITION_SETS/: maj
Composition set /1/: 1
Major constituent(s) for sublattice 1: /A B/: A
Major constituent(s) for sublattice 2: /A B/: A
Major constituent(s) for sublattice 3: /A B/: A
Major constituent(s) for sublattice 4: /A B/: B
GES5:
GES5: l-d,,,,
... the command in full is LIST_DATA
1OUTPUT FROM GIBBS ENERGY SYSTEM ON PC / WINDOWS NT DATE 2024-10-15
FROM DATABASE: User data 2024.10.15
ALL DATA IN SI UNITS
FUNCTIONS VALID FOR 298.15<T< 6000.00 K UNLESS OTHER LIMITS STATED

ELEMENT STABLE ELEMENT REFERENCE MASS H298-H0 S298

1 A FCC 1.0000E+01 0.0000E+00 0.0000E+00
2 B FCC 1.0000E+01 0.0000E+00 0.0000E+00

SPECIES STOICHIOMETRY
1 A A
2 B B
3 S0 A
4 S11 A0.75B0.25
5 S12 A0.75B0.25
6 S13 A0.75B0.25
7 S14 A0.75B0.25
8 S21 A0.5B0.5
9 S22 A0.5B0.5
10 S23 A0.5B0.5
11 S24 A0.5B0.5
12 S25 A0.5B0.5
13 S26 A0.5B0.5
14 S31 A0.25B0.75
15 S32 A0.25B0.75
16 S33 A0.25B0.75
17 S34 A0.25B0.75
18 S4 B

CVM_TET
$ CVM-SRO ENTROPY CONTRIBUTION
CONSTITUENTS: S0,S11,S12,S13,S14,S21,S22,S23,S24,S25,S26,S31,S32,S33,S34,
S4
G(CVM_TET,S0;0)-G(FCC,A;0) = 0.0
G(CVM_TET,S11;0)-0.75 G(FCC,A;0)-0.25 G(FCC,B;0) = +GA3B1
G(CVM_TET,S12;0)-0.75 G(FCC,A;0)-0.25 G(FCC,B;0) = +GA3B1
G(CVM_TET,S13;0)-0.75 G(FCC,A;0)-0.25 G(FCC,B;0) = +GA3B1
G(CVM_TET,S14;0)-0.75 G(FCC,A;0)-0.25 G(FCC,B;0) = +GA3B1
G(CVM_TET,S21;0)-0.5 G(FCC,A;0)-0.5 G(FCC,B;0) = +GA2B2
G(CVM_TET,S22;0)-0.5 G(FCC,A;0)-0.5 G(FCC,B;0) = +GA2B2
G(CVM_TET,S23;0)-0.5 G(FCC,A;0)-0.5 G(FCC,B;0) = +GA2B2
G(CVM_TET,S24;0)-0.5 G(FCC,A;0)-0.5 G(FCC,B;0) = +GA2B2
G(CVM_TET,S25;0)-0.5 G(FCC,A;0)-0.5 G(FCC,B;0) = +GA2B2
G(CVM_TET,S26;0)-0.5 G(FCC,A;0)-0.5 G(FCC,B;0) = +GA2B2
G(CVM_TET,S31;0)-0.25 G(FCC,A;0)-0.75 G(FCC,B;0) = +GA1B3
G(CVM_TET,S32;0)-0.25 G(FCC,A;0)-0.75 G(FCC,B;0) = +GA1B3
G(CVM_TET,S33;0)-0.25 G(FCC,A;0)-0.75 G(FCC,B;0) = +GA1B3
G(CVM_TET,S34;0)-0.25 G(FCC,A;0)-0.75 G(FCC,B;0) = +GA1B3
G(CVM_TET,S4;0)-G(FCC,B;0) = 0.0

FCC_A1
$ THIS PHASE IS THE DISORDERED PART OF LRO
EXCESS MODEL IS REDLICH-KISTER_MUGGIANU
CONSTITUENTS: A,B
G(FCC_A1,A;0)-G(FCC,A;0) = 0.0
G(FCC_A1,B;0)-G(FCC,B;0) = 0.0
L(FCC_A1,A,B;0) = +GA3B1+1.5*GA2B2+GA1B3
L(FCC_A1,A,B;1) = +2*GA3B1-2*GA1B3
L(FCC_A1,A,B;2) = +GA3B1-1.5*GA2B2+GA1B3

LRO
$ THIS PHASE HAS A DISORDERED CONTRIBUTION FROM FCC_A1
EXCESS MODEL IS REDLICH-KISTER_MUGGIANU
4 SUBLATTICES, SITES .25: .25: .25: .25
CONSTITUENTS: A,B : A,B : A,B : A,B
G(LRO,A:A:A:A;0) = 0.0
G(LRO,B:A:A:A;0) = +GA3B1
G(LRO,A:B:A:A;0) = +GA3B1
G(LRO,B:B:A:A;0) = +GA2B2
G(LRO,A:A:B:A;0) = +GA3B1
G(LRO,B:A:B:A;0) = +GA2B2
G(LRO,A:B:B:A;0) = +GA2B2
G(LRO,B:B:B:A;0) = +GA1B3
G(LRO,A:A:A:B;0) = +GA3B1
G(LRO,B:A:A:B;0) = +GA2B2
G(LRO,A:B:A:B;0) = +GA2B2
G(LRO,B:B:A:B;0) = +GA1B3
G(LRO,A:A:B:B;0) = +GA2B2
G(LRO,B:A:B:B;0) = +GA1B3
G(LRO,A:B:B:B;0) = +GA1B3
G(LRO,B:B:B:B;0) = 0.0
SYMBOL STATUS VALUE/FUNCTION
FUNCTION R 298.15 8.31451000000000 ; 6000 N REF0 !
2 RTLNP 20000000 +R*T*LN(1E-05*P)
103 UIJ 20000000 -100*R
104 GA3B1 20000000 +3*UIJ
105 GA2B2 20000000 +4*UIJ
106 GA1B3 20000000 +3*UIJ

GES5:Hit RETURN to continue

GES5:
GES5: @@ ===========================================
GES5: @@ Now start the calculation
GES5: go p-3
... the command in full is GOTO_MODULE
15:16:20,917 [Thread-0] INFO StandaloneLicenseController: Checking out license for: Thermo-Calc
 POLY version 3.32
POLY:
POLY: @@ Turn global minimization off
POLY: set-min-op
... the command in full is SET_MINIMIZATION_OPTIONS
This command is DEPRECATED and to be removed in the future!
Settings for global minimization:
Use global minimization /Y/: n
Settings for general calculations:
Force positive definite Phase Hessian /Y/: n
Control minimization step size /Y/:
POLY:
POLY: L-C
... the command in full is LIST_CONDITIONS
DEGREES OF FREEDOM 4
POLY: S-C T=60 P=1E5 N=1 X(B)=.4
... the command in full is SET_CONDITION
POLY: @@
POLY: @@ First calculate just with the full CVM phases
POLY: ch-st ph *=sus
... the command in full is CHANGE_STATUS
POLY: ch-st ph cvm cvm#2 cvm#3=ent 1
... the command in full is CHANGE_STATUS
POLY: @@
POLY: @@ L10 ordering, setting start composition essential
POLY: @@ The initial fraction of each species is bascially
POLY: @@ calculated as the product of the site fraction on
POLY: @@ each sublattice.
POLY: s-s-c cvm
... the command in full is SET_START_CONSTITUTION
Y(CVM_TET#1,S0) /1/: .002
Y(CVM_TET#1,S11) /1/: 1.16e-3
Y(CVM_TET#1,S12) /1/: 1.76e-1
Y(CVM_TET#1,S13) /1/: 1.16e-3
Y(CVM_TET#1,S14) /1/: 1.76e-1
Y(CVM_TET#1,S21) /1/: 7.56e-3
Y(CVM_TET#1,S22) /1/: 5e-5
Y(CVM_TET#1,S23) /1/: 7.56e-3
Y(CVM_TET#1,S24) /1/: 7.56e-3
Y(CVM_TET#1,S25) /1/: 6.08e-1
Y(CVM_TET#1,S26) /1/: 7.56e-3
Y(CVM_TET#1,S31) /1/: 1.76e-3
Y(CVM_TET#1,S32) /1/: 2e-5
Y(CVM_TET#1,S33) /1/: 1.76e-3
Y(CVM_TET#1,S34) /1/: 2e-5
Y(CVM_TET#1,S4) /1/: 4e-7
POLY:
POLY: @@ L12 ordering
POLY: s-s-c cvm#2
... the command in full is SET_START_CONSTITUTION
Y(CVM_TET#2,S0) /1/: .002
Y(CVM_TET#2,S11) /1/: .46
Y(CVM_TET#2,S12) /1/: .0078
Y(CVM_TET#2,S13) /1/: .0078
Y(CVM_TET#2,S14) /1/: .0078
Y(CVM_TET#2,S21) /1/: .168
Y(CVM_TET#2,S22) /1/: .168
Y(CVM_TET#2,S23) /1/: .168
Y(CVM_TET#2,S24) /1/: .0012
Y(CVM_TET#2,S25) /1/: .0012
Y(CVM_TET#2,S26) /1/: .0012
Y(CVM_TET#2,S31) /1/: 5e-6
Y(CVM_TET#2,S32) /1/: .002
Y(CVM_TET#2,S33) /1/: .002
Y(CVM_TET#2,S34) /1/: .002
Y(CVM_TET#2,S4) /1/: 1e-6
POLY:
POLY: s-s-c cvm#3 *
... the command in full is SET_START_CONSTITUTION
POLY:
POLY: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Global equilibrium calculation turned off, you can turn it on with
ADVANCED_OPTIONS GLOBAL_MINIMIZATION Y,,,,,,,,
15 ITS, CPU TIME USED 0 SECONDS
POLY: l-e
... the command in full is LIST_EQUILIBRIUM
OUTPUT TO SCREEN OR FILE /SCREEN/:
Options /VWCS/: xnp
Output from POLY-3, equilibrium = 1, label A0 , database: User dat
Conditions:
T=60, P=100000, N=1, X(B)=0.4
DEGREES OF FREEDOM 0
Temperature 60.00 K ( -213.15 C), Pressure 1.000000E+05
Number of moles of components 1.00000E+00, Mass in grams 1.00000E+01
Total Gibbs energy -3.10213E+03, Enthalpy -2.96850E+03, Volume 0.00000E+00
Component Moles M-Fraction Activity Potential Ref.stat
A 6.0000E-01 6.0000E-01 2.0465E-02 -1.9401E+03 SER
B 4.0000E-01 4.0000E-01 6.0538E-05 -4.8452E+03 SER
CVM_TET#1 Status ENTERED Driving force 0.0000E+00
Moles 5.6950E-01, Mass 5.6950E+00, Volume fraction 0.0000E+00 Mole fractions:
A 5.89207E-01 B 4.10793E-01
Constitution:
S25 5.78440E-01 S26 1.28068E-02 S31 4.13398E-03 S22 2.56479E-04
S14 1.76120E-01 S24 1.28068E-02 S0 3.76373E-03 S32 1.15932E-04
S12 1.76120E-01 S21 1.28068E-02 S11 2.78465E-03 S34 1.15932E-04
S23 1.28068E-02 S33 4.13398E-03 S13 2.78465E-03 S4 3.67798E-06
CVM_TET#2 Status ENTERED Driving force 0.0000E+00
Moles 4.3050E-01, Mass 4.3050E+00, Volume fraction 0.0000E+00 Mole fractions:
A 6.14278E-01 B 3.85722E-01
Constitution:
S11 4.21306E-01 S12 1.38900E-02 S34 4.69234E-03 S24 3.19866E-03
S22 1.69717E-01 S13 1.38900E-02 S32 4.69234E-03 S26 3.19866E-03
S21 1.69717E-01 S14 1.38900E-02 S0 4.13973E-03 S31 5.05554E-05
S23 1.69717E-01 S33 4.69234E-03 S25 3.19866E-03 S4 8.90403E-06
 CVM_TET#3 Status ENTERED Driving force -2.3482E-02
Moles 0.0000E+00, Mass 0.0000E+00, Volume fraction 0.0000E+00 Mole fractions:
A 6.09605E-01 B 3.90395E-01
Constitution:
S13 1.09346E-01 S26 8.57142E-02 S22 8.57142E-02 S32 7.93976E-03
S14 1.09346E-01 S25 8.57142E-02 S21 8.57142E-02 S34 7.93976E-03
S12 1.09346E-01 S24 8.57142E-02 S0 1.64839E-02 S33 7.93976E-03
S11 1.09346E-01 S23 8.57142E-02 S31 7.93976E-03 S4 8.69093E-05
POLY:Hit RETURN to continue
POLY:
POLY: s-c t=40
... the command in full is SET_CONDITION
POLY: c-e
... the command in full is COMPUTE_EQUILIBRIUM
14 ITS, CPU TIME USED 0 SECONDS
POLY: s-s-c cvm#3 *
... the command in full is SET_START_CONSTITUTION
POLY: c-e
... the command in full is COMPUTE_EQUILIBRIUM
18 ITS, CPU TIME USED 0 SECONDS
POLY: L-E
... the command in full is LIST_EQUILIBRIUM
OUTPUT TO SCREEN OR FILE /SCREEN/:
Options /VXNP/:
Output from POLY-3, equilibrium = 1, label A0 , database: User dat
Conditions:
T=40, P=100000, N=1, X(B)=0.4
DEGREES OF FREEDOM 0
Temperature 40.00 K ( -233.15 C), Pressure 1.000000E+05
Number of moles of components 1.00000E+00, Mass in grams 1.00000E+01
Total Gibbs energy -3.06232E+03, Enthalpy -2.98938E+03, Volume 0.00000E+00
Component Moles M-Fraction Activity Potential Ref.stat
A 6.0000E-01 6.0000E-01 4.1519E-03 -1.8239E+03 SER
B 4.0000E-01 4.0000E-01 3.7621E-07 -4.9199E+03 SER
CVM_TET#1 Status ENTERED Driving force 0.0000E+00
Moles 6.6953E-01, Mass 6.6953E+00, Volume fraction 0.0000E+00 Mole fractions:
A 5.88358E-01 B 4.11642E-01
Constitution:
S25 6.26368E-01 S24 4.57470E-03 S33 6.44301E-04 S22 1.02379E-05
S12 1.76201E-01 S26 4.57470E-03 S31 6.44301E-04 S32 4.02672E-06
S14 1.76201E-01 S23 4.57470E-03 S13 4.60814E-04 S34 4.02672E-06
S21 4.57470E-03 S0 7.03194E-04 S11 4.60814E-04 S4 2.24689E-08
CVM_TET#2 Status ENTERED Driving force 0.0000E+00
Moles 3.3047E-01, Mass 3.3047E+00, Volume fraction 0.0000E+00 Mole fractions:
A 6.23586E-01 B 3.76414E-01
Constitution:
S11 4.81572E-01 S12 4.56422E-03 S32 7.57611E-04 S26 4.03145E-04
S23 1.66859E-01 S14 4.56422E-03 S34 7.57611E-04 S24 4.03145E-04
S22 1.66859E-01 S13 4.56422E-03 S0 6.77145E-04 S31 4.66624E-07
S21 1.66859E-01 S33 7.57611E-04 S25 4.03145E-04 S4 4.50770E-08
CVM_TET#3 Status ENTERED Driving force -6.0046E-02
Moles 0.0000E+00, Mass 0.0000E+00, Volume fraction 0.0000E+00 Mole fractions:
A 6.15517E-01 B 3.84483E-01
Constitution:
S24 1.46218E-01 S13 1.44857E-01 S21 2.79748E-02 S32 1.40187E-03
S25 1.46205E-01 S14 1.44849E-01 S11 2.54012E-02 S34 1.40110E-03
S26 1.46097E-01 S22 2.79941E-02 S31 6.70812E-03 S33 1.40093E-03
S12 1.44923E-01 S23 2.79926E-02 S0 6.52643E-03 S4 5.09667E-05
POLY:Hit RETURN to continue
POLY:
POLY: s-a-v 1 x(b) 0 .5,,
... the command in full is SET_AXIS_VARIABLE
POLY: s-a-v 2 t 0 100,,
... the command in full is SET_AXIS_VARIABLE
POLY: save tcex31a y
... the command in full is SAVE_WORKSPACES
POLY: map -
Version R mapping is selected
Organizing start points
NO INITIAL EQUILIBRIUM ADDED, TRYING TO FIX ONE
Generating start point 1
Generating start point 2
Phase region boundary 1 at: 4.116E-01 4.000E+01
CVM_TET#1
** CVM_TET#2
*** Buffer saved on file:
c:\jenkins\workspace\dev_pipeline\generate_console_examples\examples\tcex31\tce
x31a.POLY3
Terminating at diagram limit
CALCULATED 27 EQUILIBRIA
Phase region boundary 2 at: 4.116E-01 4.000E+01
CVM_TET#1
** CVM_TET#2
CALCULATED 26 EQUILIBRIA
Phase region boundary 2 at: 4.240E-01 8.061E+01
CVM_TET#1
** CVM_TET#2
CVM_TET#3
Phase region boundary 2 at: 4.147E-01 8.061E+01
** CVM_TET#2
CVM_TET#3
*** SORRY CANNOT CONTINUE *** 4
CALCULATED 95 EQUILIBRIA
Phase region boundary 2 at: 4.240E-01 8.061E+01
CVM_TET#1
** CVM_TET#3
Terminating at diagram limit
CALCULATED 24 EQUILIBRIA
*** LAST BUFFER SAVED ON FILE: c:\jenkins\workspace\dev_pipeline\generate_console_examples\examples\tcex31\tcex31a.POLY3
CPU time for mapping 1 seconds
POLY: po
 ... the command in full is POST
POLY-3 POSTPROCESSOR VERSION 3.2
Setting automatic diagram axes
POST: s-d-a x m-f b
... the command in full is SET_DIAGRAM_AXIS
POST: s-d-a y t
... the command in full is SET_DIAGRAM_AXIS
POST: s-s-s x n 0 0.5
... the command in full is SET_SCALING_STATUS
POST: s-s-s y n 0 100
... the command in full is SET_SCALING_STATUS
POST: set-title example 31a
POST:
POST: SET_EXP_FILE_FORMAT 5
POST: MAKE c:\jenkins\workspace\dev_pipeline\generate_console_examples/unite/distribution\macroResult.exp Y
... the command in full is MAKE_EXPERIMENTAL_DATAFI
POST: SET_EXP_FILE_FORMAT 10
POST:
POST: plot
... the command in full is PLOT_DIAGRAM

POST:
POST:
POST:Hit RETURN to continue
POST:
POST: @@ Make an Experimental data file to overlay the next
POST: @@ calculation
POST: make tcex31 y
... the command in full is MAKE_EXPERIMENTAL_DATAFI
POST: back
POLY: @@
POLY: @@ It is interesting to compare with a CEF without any
POLY: @@ SRO contribution. This is the classical FCC ordering
POLY: @@ diagram first calculated manually by W Shockley,
POLY: @@ J Chem Phys, 6, (1938) p 130.
POLY: read tcex31a
... the command in full is READ_WORKSPACES
POLY: list-ini-eq
... the command in full is LIST_INITIAL_EQUILIBRIA
POLY:
POLY:
POLY:
POLY:Hit RETURN to continue
POLY:
POLY: c-st p *=sus
... the command in full is CHANGE_STATUS
POLY: c-st p lro lro#2 lro#3=ent 0
... the command in full is CHANGE_STATUS
POLY: s-c t=70 x(b)=.4
... the command in full is SET_CONDITION
POLY: c-e
... the command in full is COMPUTE_EQUILIBRIUM
29 ITS, CPU TIME USED 0 SECONDS
POLY: l-e,,,,
... the command in full is LIST_EQUILIBRIUM
Output from POLY-3, equilibrium = 1, label A0 , database: User dat
Conditions:
T=70, P=100000, N=1., X(B)=0.4
DEGREES OF FREEDOM 0
Temperature 70.00 K ( -203.15 C), Pressure 1.000000E+05
Number of moles of components 1.00000E+00, Mass in grams 1.00000E+01
Total Gibbs energy -3.08055E+03, Enthalpy -2.95310E+03, Volume 0.00000E+00
Component Moles M-Fraction Activity Potential Ref.stat
A 6.0000E-01 6.0000E-01 4.7333E-02 -1.7755E+03 SER
B 4.0000E-01 4.0000E-01 1.7400E-04 -5.0382E+03 SER
LRO#1 ORD Status ENTERED Driving force 0.0000E+00
Moles 2.6762E-01, Mass 2.6762E+00, Volume fraction 0.0000E+00 Mole fractions:
A 6.74559E-01 B 3.25441E-01
Constitution:
Sublattice 1, Number of sites 2.5000E-01
A 8.99309E-01 B 1.00691E-01
Sublattice 2, Number of sites 2.5000E-01
A 8.99309E-01 B 1.00691E-01
Sublattice 3, Number of sites 2.5000E-01
A 8.99309E-01 B 1.00691E-01
Sublattice 4, Number of sites 2.5000E-01
B 9.99692E-01 A 3.08116E-04
LRO#2 DISORD Status ENTERED Driving force -4.6485E-01
Moles 0.0000E+00, Mass 0.0000E+00, Volume fraction 0.0000E+00 Mole fractions:
A 6.45965E-01 B 3.54035E-01
Constitution:
Sublattice 1, Number of sites 2.5000E-01
A 6.45965E-01 B 3.54035E-01
Sublattice 2, Number of sites 2.5000E-01
A 6.45965E-01 B 3.54035E-01
Sublattice 3, Number of sites 2.5000E-01
A 6.45965E-01 B 3.54035E-01
Sublattice 4, Number of sites 2.5000E-01
A 6.45965E-01 B 3.54035E-01
LRO#3 ORD Status ENTERED Driving force 0.0000E+00
Moles 7.3238E-01, Mass 7.3238E+00, Volume fraction 0.0000E+00 Mole fractions:
A 5.72756E-01 B 4.27244E-01
Constitution:
Sublattice 1, Number of sites 2.5000E-01
A 9.99661E-01 B 3.38612E-04
Sublattice 2, Number of sites 2.5000E-01
A 9.99661E-01 B 3.38612E-04
Sublattice 3, Number of sites 2.5000E-01
B 8.54150E-01 A 1.45850E-01
Sublattice 4, Number of sites 2.5000E-01
B 8.54150E-01 A 1.45850E-01
POLY:Hit RETURN to continue
POLY:
POLY: s-s-c lro#3
... the command in full is SET_START_CONSTITUTION
Y(LRO#3,A) /.9996613878/:
Y(LRO#3,B) /3.386121641E-04/:
Y(LRO#3,A#2) /.9996613878/:
Y(LRO#3,B#2) /3.386121641E-04/:
Y(LRO#3,A#3) /.1458499446/: 0.0001
Y(LRO#3,B#3) /.8541500554/: 0.9999
Y(LRO#3,A#4) /.1458499446/: .6
Y(LRO#3,B#4) /.8541500554/: .4
POLY: c-e
... the command in full is COMPUTE_EQUILIBRIUM
19 ITS, CPU TIME USED 0 SECONDS
POLY: l-e,,,,,
... the command in full is LIST_EQUILIBRIUM
Output from POLY-3, equilibrium = 1, label A0 , database: User dat
Conditions:
T=70, P=100000, N=1., X(B)=0.4
DEGREES OF FREEDOM 0
Temperature 70.00 K ( -203.15 C), Pressure 1.000000E+05
Number of moles of components 1.00000E+00, Mass in grams 1.00000E+01
Total Gibbs energy -3.09267E+03, Enthalpy -2.98506E+03, Volume 0.00000E+00
Component Moles M-Fraction Activity Potential Ref.stat
A 6.0000E-01 6.0000E-01 4.1721E-02 -1.8489E+03 SER
B 4.0000E-01 4.0000E-01 1.9961E-04 -4.9583E+03 SER
LRO#1 ORD Status ENTERED Driving force -3.9680E-02
Moles 0.0000E+00, Mass 0.0000E+00, Volume fraction 0.0000E+00 Mole fractions:
A 6.68666E-01 B 3.31334E-01
Constitution:
Sublattice 1, Number of sites 2.5000E-01
A 8.91452E-01 B 1.08548E-01
Sublattice 2, Number of sites 2.5000E-01
A 8.91452E-01 B 1.08548E-01
Sublattice 3, Number of sites 2.5000E-01
A 8.91452E-01 B 1.08548E-01
Sublattice 4, Number of sites 2.5000E-01
B 9.99690E-01 A 3.09940E-04
LRO#2 DISORD Status ENTERED Driving force -4.9687E-01
Moles 0.0000E+00, Mass 0.0000E+00, Volume fraction 0.0000E+00 Mole fractions:
A 6.39146E-01 B 3.60854E-01
Constitution:
Sublattice 1, Number of sites 2.5000E-01
A 6.39146E-01 B 3.60854E-01
Sublattice 2, Number of sites 2.5000E-01
A 6.39146E-01 B 3.60854E-01
Sublattice 3, Number of sites 2.5000E-01
A 6.39146E-01 B 3.60854E-01
Sublattice 4, Number of sites 2.5000E-01
A 6.39146E-01 B 3.60854E-01
LRO#3 ORD Status ENTERED Driving force 0.0000E+00
Moles 1.0000E+00, Mass 1.0000E+01, Volume fraction 0.0000E+00 Mole fractions:
A 6.00000E-01 B 4.00000E-01
Constitution:
Sublattice 1, Number of sites 2.5000E-01
A 9.98449E-01 B 1.55066E-03
Sublattice 2, Number of sites 2.5000E-01
A 9.98449E-01 B 1.55066E-03
Sublattice 3, Number of sites 2.5000E-01
B 9.92271E-01 A 7.72920E-03
Sublattice 4, Number of sites 2.5000E-01
B 6.04628E-01 A 3.95372E-01
POLY:Hit RETURN to continue
POLY:
POLY: s-c x(b)=.33
... the command in full is SET_CONDITION
POLY: s-s-c lro *
... the command in full is SET_START_CONSTITUTION
POLY: c-e
... the command in full is COMPUTE_EQUILIBRIUM
20 ITS, CPU TIME USED 0 SECONDS
POLY: l-e,,,,,,
... the command in full is LIST_EQUILIBRIUM
Output from POLY-3, equilibrium = 1, label A0 , database: User dat
Conditions:
T=70, P=100000, N=1., X(B)=0.33
DEGREES OF FREEDOM 0
Temperature 70.00 K ( -203.15 C), Pressure 1.000000E+05
Number of moles of components 1.00000E+00, Mass in grams 1.00000E+01
 Total Gibbs energy -2.85605E+03, Enthalpy -2.74060E+03, Volume 0.00000E+00
Component Moles M-Fraction Activity Potential Ref.stat
A 6.7000E-01 6.7000E-01 5.7336E-02 -1.6639E+03 SER
B 3.3000E-01 3.3000E-01 1.1554E-04 -5.2765E+03 SER
LRO#1 ORD Status ENTERED Driving force 0.0000E+00
Moles 7.8876E-02, Mass 7.8876E-01, Volume fraction 0.0000E+00 Mole fractions:
A 6.87496E-01 B 3.12504E-01
Constitution:
Sublattice 1, Number of sites 2.5000E-01
A 9.16558E-01 B 8.34422E-02
Sublattice 2, Number of sites 2.5000E-01
A 9.16558E-01 B 8.34422E-02
Sublattice 3, Number of sites 2.5000E-01
A 9.16558E-01 B 8.34422E-02
Sublattice 4, Number of sites 2.5000E-01
B 9.99689E-01 A 3.11152E-04
LRO#2 DISORD Status ENTERED Driving force -4.8130E-01
Moles 0.0000E+00, Mass 0.0000E+00, Volume fraction 0.0000E+00 Mole fractions:
A 6.61498E-01 B 3.38502E-01
Constitution:
Sublattice 1, Number of sites 2.5000E-01
A 6.61498E-01 B 3.38502E-01
Sublattice 2, Number of sites 2.5000E-01
A 6.61498E-01 B 3.38502E-01
Sublattice 3, Number of sites 2.5000E-01
A 6.61498E-01 B 3.38502E-01
Sublattice 4, Number of sites 2.5000E-01
A 6.61498E-01 B 3.38502E-01
LRO#3 ORD Status ENTERED Driving force 0.0000E+00
Moles 9.2112E-01, Mass 9.2112E+00, Volume fraction 0.0000E+00 Mole fractions:
A 6.68502E-01 B 3.31498E-01
Constitution:
Sublattice 1, Number of sites 2.5000E-01
A 9.82295E-01 B 1.77045E-02
Sublattice 2, Number of sites 2.5000E-01
A 9.82295E-01 B 1.77045E-02
Sublattice 3, Number of sites 2.5000E-01
B 9.99255E-01 A 7.44800E-04
Sublattice 4, Number of sites 2.5000E-01
A 7.08671E-01 B 2.91329E-01
POLY:Hit RETURN to continue
POLY:
POLY: s-a-v 2 t 0 250 5
... the command in full is SET_AXIS_VARIABLE
POLY:
POLY: list-ini-eq
... the command in full is LIST_INITIAL_EQUILIBRIA
POLY:
POLY:
POLY:Hit RETURN to continue
POLY:
POLY: save tcex31c y
... the command in full is SAVE_WORKSPACES
POLY:
POLY: add -1
... the command in full is ADD_INITIAL_EQUILIBRIUM
POLY:
POLY:
POLY: list-ini-eq
... the command in full is LIST_INITIAL_EQUILIBRIA
No 1 -1 T=70, P=100000, N=1., X(B)=0.33
POLY:
POLY:
POLY:Hit RETURN to continue
POLY:
POLY: map -
Version R mapping is selected
Organizing start points
Using ADDED start equilibria
Generating start point 1
Generating start point 2
Phase region boundary 1 at: 3.315E-01 7.000E+01
** LRO#1
LRO#3
*** SORRY CANNOT CONTINUE *** 4
CALCULATED 42 EQUILIBRIA
Phase region boundary 2 at: 3.315E-01 7.000E+01
** LRO#1
LRO#3
Terminating at diagram limit
CALCULATED 68 EQUILIBRIA
*** LAST BUFFER SAVED ON FILE: c:\jenkins\workspace\dev_pipeline\generate_console_examples\examples\tcex31\tcex31c.POLY3
CPU time for mapping 1 seconds
POLY: @@ Add the A2/L1_2 line
POLY: read tcex31c
... the command in full is READ_WORKSPACES
POLY:
POLY:
POLY: list-ini-eq
... the command in full is LIST_INITIAL_EQUILIBRIA
POLY:
POLY:
POLY:
POLY: s-c x(b)=.15 t=110
... the command in full is SET_CONDITION
POLY: s-a-s f
... the command in full is SET_ALL_START_VALUES
Forcing automatic start values
Automatic start values will be set
POLY: c-e
... the command in full is COMPUTE_EQUILIBRIUM
34 ITS, CPU TIME USED 0 SECONDS
POLY: l-e,,,,
... the command in full is LIST_EQUILIBRIUM
 Output from POLY-3, equilibrium = 1, label A0 , database: User dat
Conditions:
T=110, P=100000, N=1., X(B)=0.15
DEGREES OF FREEDOM 0
Temperature 110.00 K ( -163.15 C), Pressure 1.000000E+05
Number of moles of components 1.00000E+00, Mass in grams 1.00000E+01
Total Gibbs energy -1.66707E+03, Enthalpy -1.39975E+03, Volume 0.00000E+00
Component Moles M-Fraction Activity Potential Ref.stat
A 8.5000E-01 8.5000E-01 7.3635E-01 -2.7991E+02 SER
B 1.5000E-01 1.5000E-01 2.9909E-05 -9.5277E+03 SER
LRO#1 ORD Status ENTERED Driving force 0.0000E+00
Moles 7.2552E-01, Mass 7.2552E+00, Volume fraction 0.0000E+00 Mole fractions:
A 8.40743E-01 B 1.59257E-01
Constitution:
Sublattice 1, Number of sites 2.5000E-01
A 9.74694E-01 B 2.53056E-02
Sublattice 2, Number of sites 2.5000E-01
A 9.74694E-01 B 2.53056E-02
Sublattice 3, Number of sites 2.5000E-01
A 9.74694E-01 B 2.53056E-02
Sublattice 4, Number of sites 2.5000E-01
B 5.61112E-01 A 4.38888E-01
LRO#2 DISORD Status ENTERED Driving force 0.0000E+00
Moles 0.0000E+00, Mass 0.0000E+00, Volume fraction 0.0000E+00 Mole fractions:
A 8.74469E-01 B 1.25531E-01
Constitution:
Sublattice 1, Number of sites 2.5000E-01
A 8.74469E-01 B 1.25531E-01
Sublattice 2, Number of sites 2.5000E-01
A 8.74469E-01 B 1.25531E-01
Sublattice 3, Number of sites 2.5000E-01
A 8.74469E-01 B 1.25531E-01
Sublattice 4, Number of sites 2.5000E-01
A 8.74469E-01 B 1.25531E-01
LRO#3 DISORD Status ENTERED Driving force 0.0000E+00
Moles 2.7448E-01, Mass 2.7448E+00, Volume fraction 0.0000E+00 Mole fractions:
A 8.74469E-01 B 1.25531E-01
Constitution:
Sublattice 1, Number of sites 2.5000E-01
A 8.74469E-01 B 1.25531E-01
Sublattice 2, Number of sites 2.5000E-01
A 8.74469E-01 B 1.25531E-01
Sublattice 3, Number of sites 2.5000E-01
A 8.74469E-01 B 1.25531E-01
Sublattice 4, Number of sites 2.5000E-01
A 8.74469E-01 B 1.25531E-01
POLY:Hit RETURN to continue
POLY:
POLY: list-ini-eq
... the command in full is LIST_INITIAL_EQUILIBRIA
POLY:
POLY:
POLY:Hit RETURN to continue
POLY:
POLY: map -
Version R mapping is selected
Organizing start points
NO INITIAL EQUILIBRIUM ADDED, TRYING TO FIX ONE
Generating start point 1
Generating start point 2
Phase region boundary 1 at: 1.593E-01 1.100E+02
LRO#1
** LRO#3
MAPPING TERMINATED 1
CALCULATED 59 EQUILIBRIA
Phase region boundary 2 at: 1.593E-01 1.100E+02
LRO#1
** LRO#3
Terminating at diagram limit
CALCULATED 69 EQUILIBRIA
*** LAST BUFFER SAVED ON FILE: c:\jenkins\workspace\dev_pipeline\generate_console_examples\examples\tcex31\tcex31c.POLY3
CPU time for mapping 0 seconds
POLY: post
POLY-3 POSTPROCESSOR VERSION 3.2
Setting automatic diagram axes
POST: s-s x n 0 .5
... the command in full is SET_SCALING_STATUS
POST: @@ Usually some 2nd order lines also appear
POST: set-title example 31b
POST:
POST:
POST: SET_EXP_FILE_FORMAT 5
POST: MAKE c:\jenkins\workspace\dev_pipeline\generate_console_examples/unite/distribution\macroResult.exp Y
... the command in full is MAKE_EXPERIMENTAL_DATAFI
POST: SET_EXP_FILE_FORMAT 10
POST:
POST: plot
... the command in full is PLOT_DIAGRAM
POST:
POST:
POST:Hit RETURN to continue
POST:
POST: a-e-d y tcex31 0; 1;
... the command in full is APPEND_EXPERIMENTAL_DATA
POST:
POST: set-title example 31c
POST:
POST:
POST: SET_EXP_FILE_FORMAT 5
POST: MAKE c:\jenkins\workspace\dev_pipeline\generate_console_examples/unite/distribution\macroResult.exp Y
... the command in full is MAKE_EXPERIMENTAL_DATAFI
POST: SET_EXP_FILE_FORMAT 10
POST:
POST: plot
... the command in full is PLOT_DIAGRAM

POST:
POST:Hit RETURN to continue
POST:
POST: ba
... the command in full is BACK
POLY: read tcex31c
... the command in full is READ_WORKSPACES
POLY: go g
... the command in full is GOTO_MODULE
GIBBS ENERGY SYSTEM
GES5: @@ Now add a reciprocal parameter to LRO which describes
GES5: @@ the SRO contribution. The default value of this is
GES5: @@ the bond energy. One can have 3 different parameters
GES5: @@ depending on if one is at 25%B, 50%B or 75%B. Here
GES5: @@ we just take the same value.
GES5:
GES5: e-sym f GSROAA,,UIJ;,,,,,
... the command in full is ENTER_SYMBOL
GES5: e-sym f GSROAB,,UIJ;,,,,,
... the command in full is ENTER_SYMBOL
GES5: e-sym f GSROBB,,UIJ;,,,,,
... the command in full is ENTER_SYMBOL
GES5:
GES5: e-par l(lro,a,b:a,b:*:*),,GSROAB;,,,,
... the command in full is ENTER_PARAMETER
L(LRO,A,B:A,B:*:*;0)
GES5: e-par l(lro,a,b:*:a,b:*),,GSROAB;,,,,
... the command in full is ENTER_PARAMETER
L(LRO,A,B:*:A,B:*;0)
GES5: e-par l(lro,a,b:*:*:a,b),,GSROAB;,,,,
 ... the command in full is ENTER_PARAMETER
L(LRO,A,B:*:*:A,B;0)
GES5: e-par l(lro,*:a,b:a,b:*),,GSROAB;,,,,
... the command in full is ENTER_PARAMETER
L(LRO,*:A,B:A,B:*;0)
GES5: e-par l(lro,*:a,b:*:a,b),,GSROAB;,,,,
... the command in full is ENTER_PARAMETER
L(LRO,*:A,B:*:A,B;0)
GES5: e-par l(lro,*:*:a,b:a,b),,GSROAB;,,,,
... the command in full is ENTER_PARAMETER
L(LRO,*:*:A,B:A,B;0)
GES5: l-p-d lro
... the command in full is LIST_PHASE_DATA

LRO
$ THIS PHASE HAS A DISORDERED CONTRIBUTION FROM FCC_A1
EXCESS MODEL IS REDLICH-KISTER_MUGGIANU
4 SUBLATTICES, SITES .25: .25: .25: .25
CONSTITUENTS: A,B : A,B : A,B : A,B
G(LRO,A:A:A:A;0) = 0.0
G(LRO,B:A:A:A;0) = +GA3B1
G(LRO,A:B:A:A;0) = +GA3B1
G(LRO,B:B:A:A;0) = +GA2B2
G(LRO,A:A:B:A;0) = +GA3B1
G(LRO,B:A:B:A;0) = +GA2B2
G(LRO,A:B:B:A;0) = +GA2B2
G(LRO,B:B:B:A;0) = +GA1B3
G(LRO,A:A:A:B;0) = +GA3B1
G(LRO,B:A:A:B;0) = +GA2B2
G(LRO,A:B:A:B;0) = +GA2B2
G(LRO,B:B:A:B;0) = +GA1B3
G(LRO,A:A:B:B;0) = +GA2B2
G(LRO,B:A:B:B;0) = +GA1B3
G(LRO,A:B:B:B;0) = +GA1B3
G(LRO,B:B:B:B;0) = 0.0
G(LRO,A:A:*:*;0) = 0.0
G(LRO,A:*:A:*;0) = 0.0
G(LRO,A:*:*:A;0) = 0.0
G(LRO,*:A:A:*;0) = 0.0
G(LRO,*:A:*:A;0) = 0.0
G(LRO,*:*:A:A;0) = 0.0
L(LRO,A,B:A,B:*:*;0) = +GSROAB
L(LRO,A,B:*:A,B:*;0) = +GSROAB
L(LRO,A,B:*:*:A,B;0) = +GSROAB
L(LRO,*:A,B:A,B:*;0) = +GSROAB
L(LRO,*:A,B:*:A,B;0) = +GSROAB
L(LRO,*:*:A,B:A,B;0) = +GSROAB
GES5:
GES5:Hit RETURN to continue
GES5:
GES5: @@ These reciprocal parameters do not give any contribution to
GES5: @@ the disordered state as the contribution from the ordered
GES5: @@ phase is zero there. But it is in the disordered state that
GES5: @@ the SRO contribution to the Gibbs energy is most important.
GES5: @@ We must add regular solution parameters to the FCC phase
GES5: @@ giving the same contribution. These can be derived by
GES5: @@ setting all site-fractions for the same element equal,
GES5: @@ i.e. the disordered state.
GES5:
GES5: e-par l(fcc,a,b;0),,GA3B1+1.5*GA2B2+GA1B3+
... the command in full is ENTER_PARAMETER
L(FCC_A1,A,B;0)
& 0.375*GSROAA+0.75*GSROAB+0.375*GSROBB;,,,,,
GES5: e-par l(fcc,a,b;1),,2*GA3B1-2*GA1B3+0.75*GSROAA-0.75*GSROBB;,,,,,
... the command in full is ENTER_PARAMETER
L(FCC_A1,A,B;1)
GES5: e-par l(fcc,a,b;2),,GA3B1-1.5*GA2B2+GA1B3-1.5*GSROAB;,,,,
... the command in full is ENTER_PARAMETER
L(FCC_A1,A,B;2)
GES5: e-par l(fcc,a,b;3),,-0.75*GSROAA+0.75*GSROBB;,,,,,
... the command in full is ENTER_PARAMETER
L(FCC_A1,A,B;3)
GES5: e-par l(fcc,a,b;4),,-0.375*GSROAA+0.75*GSROAB-0.375*GSROBB;,,,,,
... the command in full is ENTER_PARAMETER
L(FCC_A1,A,B;4)
GES5: l-p-d fcc
... the command in full is LIST_PHASE_DATA

FCC_A1
$ THIS PHASE IS THE DISORDERED PART OF LRO
EXCESS MODEL IS REDLICH-KISTER_MUGGIANU
CONSTITUENTS: A,B
G(FCC_A1,A;0)-G(FCC,A;0) = 0.0
G(FCC_A1,B;0)-G(FCC,B;0) = 0.0
L(FCC_A1,A,B;0) = +GA3B1+1.5*GA2B2+GA1B3+.375*GSROAA+.75*GSROAB
+.375*GSROBB
L(FCC_A1,A,B;1) = +2*GA3B1-2*GA1B3+.75*GSROAA-.75*GSROBB
L(FCC_A1,A,B;2) = +GA3B1-1.5*GA2B2+GA1B3-1.5*GSROAB
L(FCC_A1,A,B;3) = -.75*GSROAA+.75*GSROBB
L(FCC_A1,A,B;4) = -.375*GSROAA+.75*GSROAB-.375*GSROBB
GES5:
GES5:Hit RETURN to continue
GES5:
GES5: ba
... the command in full is BACK
POLY: c-st p lro#3=e 0
... the command in full is CHANGE_STATUS
POLY: l-c
... the command in full is LIST_CONDITIONS
T=70, P=100000, N=1., X(B)=0.33
DEGREES OF FREEDOM 0
POLY:
POLY: s-c t=40
... the command in full is SET_CONDITION
POLY: s-a-s f
... the command in full is SET_ALL_START_VALUES
Forcing automatic start values
Automatic start values will be set
POLY: c-e
... the command in full is COMPUTE_EQUILIBRIUM
 Global equilibrium calculation turned off, you can turn it on with
ADVANCED_OPTIONS GLOBAL_MINIMIZATION Y,,,,,,,,
24 ITS, CPU TIME USED 0 SECONDS
POLY: l-e,,,,,
... the command in full is LIST_EQUILIBRIUM
Output from POLY-3, equilibrium = 1, label A0 , database: User dat
Conditions:
T=40, P=100000, N=1., X(B)=0.33
DEGREES OF FREEDOM 0
Temperature 40.00 K ( -233.15 C), Pressure 1.000000E+05
Number of moles of components 1.00000E+00, Mass in grams 1.00000E+01
Total Gibbs energy -2.81177E+03, Enthalpy -2.73484E+03, Volume 0.00000E+00
Component Moles M-Fraction Activity Potential Ref.stat
A 6.7000E-01 6.7000E-01 5.5303E-03 -1.7286E+03 SER
B 3.3000E-01 3.3000E-01 2.8612E-07 -5.0109E+03 SER
LRO#1 ORD Status ENTERED Driving force 0.0000E+00
Moles 9.1974E-01, Mass 9.1974E+00, Volume fraction 0.0000E+00 Mole fractions:
A 6.79151E-01 B 3.20849E-01
Constitution:
Sublattice 1, Number of sites 2.5000E-01
A 9.05532E-01 B 9.44682E-02
Sublattice 2, Number of sites 2.5000E-01
A 9.05532E-01 B 9.44682E-02
Sublattice 3, Number of sites 2.5000E-01
A 9.05532E-01 B 9.44682E-02
Sublattice 4, Number of sites 2.5000E-01
B 9.99993E-01 A 6.81574E-06
LRO#2 DISORD Status ENTERED Driving force -3.8166E-01
Moles 0.0000E+00, Mass 0.0000E+00, Volume fraction 0.0000E+00 Mole fractions:
A 6.26318E-01 B 3.73682E-01
Constitution:
Sublattice 1, Number of sites 2.5000E-01
A 6.26318E-01 B 3.73682E-01
Sublattice 2, Number of sites 2.5000E-01
A 6.26318E-01 B 3.73682E-01
Sublattice 3, Number of sites 2.5000E-01
A 6.26318E-01 B 3.73682E-01
Sublattice 4, Number of sites 2.5000E-01
A 6.26318E-01 B 3.73682E-01
LRO#3 ORD Status ENTERED Driving force 0.0000E+00
Moles 8.0263E-02, Mass 8.0263E-01, Volume fraction 0.0000E+00 Mole fractions:
A 5.65144E-01 B 4.34856E-01
Constitution:
Sublattice 1, Number of sites 2.5000E-01
A 9.99996E-01 B 4.15407E-06
Sublattice 2, Number of sites 2.5000E-01
A 9.99996E-01 B 4.15407E-06
Sublattice 3, Number of sites 2.5000E-01
B 8.69708E-01 A 1.30292E-01
Sublattice 4, Number of sites 2.5000E-01
B 8.69708E-01 A 1.30292E-01
POLY:Hit RETURN to continue
POLY:
POLY: save tcex31d y
... the command in full is SAVE_WORKSPACES
POLY:
POLY: list-ini-eq
... the command in full is LIST_INITIAL_EQUILIBRIA
POLY:
POLY:
POLY:Hit RETURN to continue
POLY:
POLY: map -
Version R mapping is selected
Organizing start points
NO INITIAL EQUILIBRIUM ADDED, TRYING TO FIX ONE
Generating start point 1
Generating start point 2
Phase region boundary 1 at: 3.208E-01 4.000E+01
LRO#1
** LRO#3
TOO LONG JUMP IN AXIS, SKIPPING NODE
MAPPING TERMINATED 1
CALCULATED 31 EQUILIBRIA
Phase region boundary 2 at: 3.208E-01 4.000E+01
LRO#1
** LRO#3
CALCULATED 22 EQUILIBRIA
Phase region boundary 2 at: 3.685E-01 7.734E+01
LRO#1
LRO#2
** LRO#3
Phase region boundary 2 at: 4.193E-01 7.734E+01
** LRO#2
LRO#3
Terminating at diagram limit
CALCULATED 23 EQUILIBRIA
Phase region boundary 2 at: 3.685E-01 7.734E+01
LRO#1
** LRO#2
Terminating at diagram limit
CALCULATED 90 EQUILIBRIA
*** LAST BUFFER SAVED ON FILE: c:\jenkins\workspace\dev_pipeline\generate_console_examples\examples\tcex31\tcex31d.POLY3
CPU time for mapping 1 seconds
POLY: post
POLY-3 POSTPROCESSOR VERSION 3.2
Setting automatic diagram axes
POST: set-title example 31d
POST: s-s y n
... the command in full is SET_SCALING_STATUS
MIN VALUE : 0 100
POST:
POST:
POST: SET_EXP_FILE_FORMAT 5
POST: MAKE c:\jenkins\workspace\dev_pipeline\generate_console_examples/unite/distribution\macroResult.exp Y
... the command in full is MAKE_EXPERIMENTAL_DATAFI
POST: SET_EXP_FILE_FORMAT 10
POST:
POST: plot
... the command in full is PLOT_DIAGRAM

POST:
POST:Hit RETURN to continue
POST:
POST: a-e-d y tcex31 0; 1;
... the command in full is APPEND_EXPERIMENTAL_DATA
POST: set-title example 31e
POST:
POST:
POST: SET_EXP_FILE_FORMAT 5
POST: MAKE c:\jenkins\workspace\dev_pipeline\generate_console_examples/unite/distribution\macroResult.exp Y
... the command in full is MAKE_EXPERIMENTAL_DATAFI
POST: SET_EXP_FILE_FORMAT 10
POST:
POST: plot
... the command in full is PLOT_DIAGRAM

POST:
POST: @@ It actually turns out, that this is not the stable phase diagram,
POST: @@ but rather a meta-stable diagram. Thanks to Nathalie Dupin for
POST: @@ pointing this out to us :-)
POST: @@ The calculation of the stable diagram is not entirely trivial.
POST: @@ It requires switching GLOBAL on again and also a Global test interval of 1.
POST: @@ This is done like shown below and will noticably increase calculation time.
POST:
POST:Hit RETURN to continue
POST:
POST: ba
... the command in full is BACK
POLY: s-c x(b)=0.4 t=70
... the command in full is SET_CONDITION
POLY: c-e
... the command in full is COMPUTE_EQUILIBRIUM
17 ITS, CPU TIME USED 0 SECONDS
POLY: adv g y 2000
... the command in full is ADVANCED_OPTIONS
Settings for global minimization:
POLY: adv step,1,,,,
... the command in full is ADVANCED_OPTIONS
 Settings for MAP and STEP:
Settings for MAP:
POLY: s-a-s y
... the command in full is SET_ALL_START_VALUES
Old start values kept
POLY: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Using global minimization procedure
Calculated 1360 grid points in 0 s
Found the set of lowest grid points in 0 s
Calculated POLY solution 0 s, total time 0 s
POLY: save tcex31e_stable y
... the command in full is SAVE_WORKSPACES
POLY: map
Version S mapping is selected
Generating start equilibrium 1
Generating start equilibrium 2
Generating start equilibrium 3
Generating start equilibrium 4
Generating start equilibrium 5
Generating start equilibrium 6
Generating start equilibrium 7
Generating start equilibrium 8
Generating start equilibrium 9
Generating start equilibrium 10
Generating start equilibrium 11
Generating start equilibrium 12
Organizing start points
Using ADDED start equilibria
Trying global minimization! 3
Working hard
Working hard
Trying global minimization! 3
Working hard
Trying global minimization! 3
Working hard
Working hard
Working hard
Working hard
Working hard
Generating start point 1
Generating start point 2
Generating start point 3
Generating start point 4
Generating start point 5
Generating start point 6
Trying global minimization! 3
Generating start point 7
Generating start point 8
Generating start point 9
Generating start point 10
Working hard
Generating start point 11
Generating start point 12
Phase region boundary 1 at: 1.244E-02 5.000E+00
LRO#1
** LRO#2
Calculated. 37 equilibria
Phase region boundary 2 at: 3.796E-01 7.734E+01
LRO#1
** LRO#2
** LRO#3
Phase region boundary 3 at: 4.050E-01 7.734E+01
LRO#1
** LRO#3
Calculated.. 16 equilibria
Terminating at axis limit.
Phase region boundary 4 at: 3.939E-01 7.734E+01
LRO#2
** LRO#3
Calculated 18 equilibria
Phase region boundary 5 at: 3.796E-01 7.734E+01
LRO#1
** LRO#2
Calculated 55 equilibria
Phase region boundary 6 at: 1.244E-02 5.000E+00
LRO#1
** LRO#2
Calculated. 37 equilibria
Terminating at known equilibrium
Phase region boundary 7 at: 1.244E-02 5.000E+00
LRO#1
** LRO#2
Calculated. 37 equilibria
Terminating at known equilibrium
Phase region boundary 8 at: 1.244E-02 5.000E+00
LRO#1
** LRO#2
Calculated. 37 equilibria
Terminating at known equilibrium
Phase region boundary 9 at: 1.415E-01 6.228E+01
** LRO#1
LRO#2
Calculated 35 equilibria
Phase region boundary 10 at: 1.415E-01 6.228E+01
** LRO#1
LRO#2
Calculated. 23 equilibria
Terminating at known equilibrium
Phase region boundary 11 at: 1.244E-02 5.000E+00
** LRO#1
LRO#2
 Calculated. 37 equilibria
Terminating at known equilibrium
Phase region boundary 12 at: 1.244E-02 5.000E+00
** LRO#1
LRO#2
Calculated. 37 equilibria
Terminating at known equilibrium
Phase region boundary 13 at: 4.840E-01 9.148E+01
** LRO#1
LRO#2
Calculated. 9 equilibria
Terminating at known equilibrium
Phase region boundary 14 at: 4.840E-01 9.148E+01
** LRO#1
LRO#2
Calculated.. 3 equilibria
Terminating at axis limit.
Phase region boundary 15 at: 4.965E-01 9.199E+01
** LRO#1
LRO#2
Calculated. 19 equilibria
Terminating at known equilibrium
Phase region boundary 16 at: 4.430E-01 8.500E+01
** LRO#1
LRO#2
Calculated. 5 equilibria
Terminating at known equilibrium
Phase region boundary 17 at: 4.430E-01 8.500E+01
** LRO#1
LRO#2
Calculated.. 10 equilibria
Terminating at axis limit.
Phase region boundary 18 at: 4.962E-01 9.201E+01
** LRO#1
LRO#2
Calculated. 19 equilibria
Terminating at known equilibrium
*** BUFFER SAVED ON FILE: c:\jenkins\workspace\dev_pipeline\generate_console_examples\examples\tcex31\tcex31e_stable.POLY3
CPU time for mapping 37 seconds
POLY: post
POLY-3 POSTPROCESSOR VERSION 3.2
Setting automatic diagram axes
POST: set-title example 31e-stable
POST: s-s-s y n 0 100
... the command in full is SET_SCALING_STATUS
POST:
POST: SET_EXP_FILE_FORMAT 5
POST: MAKE c:\jenkins\workspace\dev_pipeline\generate_console_examples/unite/distribution\macroResult.exp Y
... the command in full is MAKE_EXPERIMENTAL_DATAFI
POST: SET_EXP_FILE_FORMAT 10
POST:
POST: plot
... the command in full is PLOT_DIAGRAM

POST:
POST: @@ There is still a tiny part of the phase diagram missing
POST: @@ At M-F B = 0.25.
POST: @@ This gap can be filled by some more fine tuning:
POST: @@ 1. making a finer step interval in the mapping
POST: @@ 2. increase the gridpoints for GLOBAL to 4000
POST: @@ Note, that there might be other combinations that will
POST: @@ work. Finding good solutions is simply a matter of experience
POST: @@ and trial-and-error... If you find a good solution, you are
POST: @@ always welcomed to let us know: [email protected]
POST:
POST:Hit RETURN to continue
POST:
POST: ba
... the command in full is BACK
POLY: s-a-v 1 X(B) 0 0.5 0.0005
... the command in full is SET_AXIS_VARIABLE
POLY: s-a-v 2 t 0 100 1
... the command in full is SET_AXIS_VARIABLE
POLY: adv g y 4000
... the command in full is ADVANCED_OPTIONS
Settings for global minimization:
POLY: adv step,10,,,,
... the command in full is ADVANCED_OPTIONS
Settings for MAP and STEP:
Settings for MAP:
POLY: map
Version S mapping is selected
Generating start equilibrium 1
Generating start equilibrium 2
Generating start equilibrium 3
Generating start equilibrium 4
Generating start equilibrium 5
Generating start equilibrium 6
Generating start equilibrium 7
Generating start equilibrium 8
Generating start equilibrium 9
Generating start equilibrium 10
Generating start equilibrium 11
Generating start equilibrium 12
Organizing start points
Using ADDED start equilibria
Generating start point 1
Generating start point 2
Generating start point 3
Generating start point 4
Trying global minimization! 3
Trying global minimization! 3
Generating start point 5
Generating start point 6
Trying global minimization! 3
Trying global minimization! 3
Generating start point 7
Generating start point 8
Generating start point 9
Generating start point 10
Working hard
Trying global minimization! 3
Generating start point 11
Generating start point 12
Trying global minimization! 3
Generating start point 13
Generating start point 14
Trying global minimization! 3
Generating start point 15
Generating start point 16
Phase region boundary 1 at: 2.493E-03 1.000E+00
** LRO#1
LRO#2
Calculated 19 equilibria
Phase region boundary 2 at: 2.493E-03 1.000E+00
** LRO#1
LRO#2
Calculated. 756 equilibria
Phase region boundary 3 at: 3.796E-01 7.734E+01
** LRO#1
LRO#2
** LRO#3
Phase region boundary 4 at: 3.939E-01 7.734E+01
LRO#2
** LRO#3
Calculated 31 equilibria
Phase region boundary 5 at: 3.939E-01 7.734E+01
LRO#2
** LRO#3
Calculated 20 equilibria
Phase region boundary 6 at: 4.050E-01 7.734E+01
LRO#1
** LRO#3
Calculated.. 191 equilibria
Terminating at axis limit.
Phase region boundary 7 at: 3.796E-01 7.734E+01
** LRO#1
LRO#2
Calculated 774 equilibria
Phase region boundary 8 at: 1.384E-01 6.081E+01
** LRO#1
LRO#2
Calculated 290 equilibria
Phase region boundary 9 at: 1.384E-01 6.081E+01
** LRO#1
LRO#2
Calculated. 484 equilibria
Terminating at known equilibrium
Phase region boundary 10 at: 2.493E-03 1.000E+00
** LRO#1
LRO#2
Calculated 19 equilibria
Phase region boundary 11 at: 2.493E-03 1.000E+00
** LRO#1
LRO#2
Calculated. 756 equilibria
Terminating at known equilibrium
Phase region boundary 12 at: 4.992E-01 9.224E+01
** LRO#1
LRO#2
Calculated. 190 equilibria
Terminating at known equilibrium
Phase region boundary 13 at: 4.992E-01 9.224E+01
 ** LRO#1
LRO#2
Calculated.. 3 equilibria
Terminating at axis limit.
Phase region boundary 14 at: 4.997E-01 9.224E+01
** LRO#1
LRO#2
Calculated. 191 equilibria
Terminating at known equilibrium
Phase region boundary 15 at: 3.158E-01 3.367E+01
** LRO#2
LRO#3
Calculated 157 equilibria
Phase region boundary 16 at: 3.158E-01 3.367E+01
** LRO#2
LRO#3
Calculated. 163 equilibria
Terminating at known equilibrium
Phase region boundary 17 at: 3.815E-01 6.633E+01
LRO#2
** LRO#3
Calculated 270 equilibria
Phase region boundary 18 at: 3.815E-01 6.633E+01
LRO#2
** LRO#3
Calculated. 26 equilibria
Terminating at known equilibrium
Phase region boundary 19 at: 3.212E-01 9.073E+01
LRO#1
** LRO#2
Calculated 654 equilibria
Phase region boundary 20 at: 3.212E-01 9.073E+01
LRO#1
** LRO#2
Calculated. 118 equilibria
Terminating at known equilibrium
Phase region boundary 21 at: 4.996E-01 9.224E+01
LRO#1
** LRO#2
Calculated. 191 equilibria
Terminating at known equilibrium
Phase region boundary 22 at: 4.996E-01 9.224E+01
LRO#1
** LRO#2
Calculated.. 2 equilibria
Terminating at axis limit.
Phase region boundary 23 at: 4.996E-01 9.224E+01
LRO#1
** LRO#2
Calculated. 199 equilibria
Terminating at known equilibrium
*** BUFFER SAVED ON FILE: c:\jenkins\workspace\dev_pipeline\generate_console_examples\examples\tcex31\tcex31e_stable.POLY3
CPU time for mapping 79 seconds
POLY: po
... the command in full is POST
POLY-3 POSTPROCESSOR VERSION 3.2
Setting automatic diagram axes
POST: pl,,,
... the command in full is PLOT_DIAGRAM

POST: a-e-d y tcex31 0; 1;

... the command in full is APPEND_EXPERIMENTAL_DATA
POST: s-s-s y n 0 100
... the command in full is SET_SCALING_STATUS
POST:
POST: SET_EXP_FILE_FORMAT 5
POST: MAKE c:\jenkins\workspace\dev_pipeline\generate_console_examples/unite/distribution\macroResult.exp Y
... the command in full is MAKE_EXPERIMENTAL_DATAFI
POST: SET_EXP_FILE_FORMAT 10
POST:
POST: plot
 ... the command in full is PLOT_DIAGRAM

POST:
POST: set-inter
... the command in full is SET_INTERACTIVE_MODE
POST:
tcex32

SYS:About

Thermo-Calc / DICTRA is software package for calculation of phase diagrams,

simulation of phase transformation kinetics and much more.

Copyright Foundation for Computational Thermodynamics,

Stockholm, Sweden

Software running on Windows 64-bit wordlength

Compiler: unknown compiler
License library version: 9.7.0.0036
Linked: Tue Oct 15 12:24:46 2024

SYS:SYS:MACRO
SYS: set-echo
SYS:
SYS: @@ Calculating oxide layers on steel
SYS:
SYS: @@ This example calculates oxide layers on a steel
SYS:
SYS: @@ Note that a TCOX license is
SYS: @@ required to run the example.
SYS:
SYS: set-log ex32,,,
SYS: go da
... the command in full is GOTO_MODULE
15:19:44,534 [Thread-0] INFO LicenseManager: Initializing user: [email protected]
15:19:44,545 [Thread-0] INFO LicenseController: Running License Spring in DEV environment.
15:19:45,716 [Thread-0] INFO LicenseManager: There is an activated standalone license for [email protected] for TC-
Application
THERMODYNAMIC DATABASE module
Database folder:
C:\jenkins\workspace\dev_pipeline\generate_console_examples\databases\data
Current database: Steels/Fe-Alloys v11.0

VA /- DEFINED
DICTRA_FCC_A1 REJECTED
TDB_TCFE11: sw tcox12
... the command in full is SWITCH_DATABASE
Current database: Metal Oxide Solutions v12.0
VA /- DEFINED
PEROVSKITE:I REJECTED
TDB_TCOX12: d-sys fe cr c v mn si o
... the command in full is DEFINE_SYSTEM
FE CR C
V MN SI
O DEFINED
TDB_TCOX12: get
... the command in full is GET_DATA
15:19:47,380 [Thread-0] INFO JavaWrapper: *** Invoking Gibbs Energy System v6 ***
REINITIATING GES .....
ELEMENTS .....
SPECIES ......
PHASES .......
... the command in full is AMEND_PHASE_DESCRIPTION
Creating a new composition set IONIC_LIQ#2
... the command in full is AMEND_PHASE_DESCRIPTION
Creating a new composition set IONIC_LIQ#3
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
MN+4 IN NIMNO3:I SUBLATTICE 1 REJECTED
CR+3 IN GARNET:I SUBLATTICE 3 REJECTED
FE+3 IN GARNET:I SUBLATTICE 3 REJECTED
VA IN NB2O5:I SUBLATTICE 2 REJECTED
VA IN RUTILE:I SUBLATTICE 2 REJECTED
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
FE+3 IN ALPO4_S1:I SUBLATTICE 1 REJECTED
MN+3 IN ALPO4_S1:I SUBLATTICE 1 REJECTED
PARAMETERS ...
FUNCTIONS ....
Use the command LIST_REFERENCES to see the list of references for assessed data

-OK-
TDB_TCOX12:
TDB_TCOX12: go p-3
... the command in full is GOTO_MODULE
15:19:52,323 [Thread-0] INFO StandaloneLicenseController: Checking out license for: Thermo-Calc

POLY version 3.32

POLY:
POLY: s-c b(cr)=16 b(v)=.1 b(c)=1 b(mn)=.3 b(si)=.3 t=1073 p=1e5 b=100
... the command in full is SET_CONDITION
POLY: l-c
... the command in full is LIST_CONDITIONS
B(CR)=16, B(V)=0.1, B(C)=1, B(MN)=0.3, B(SI)=0.3, T=1073, P=100000, B=100
DEGREES OF FREEDOM 1
POLY:Hit RETURN to continue
POLY:
POLY: @@ We have atomic oxygen as a component. Later we use the
POLY: @@ partial pressure of O2 as output. The state variable
POLY: @@ LNACR is the chemical potential divided by RT, usual
POLY: @@ values are between -40 and 0
POLY: @@ To improve convergence we first choose a very low value
POLY:
POLY: s-c lnacr(o)=-50
... the command in full is SET_CONDITION
POLY: s-r-s o gas * 1e5
... the command in full is SET_REFERENCE_STATE
POLY: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Normal POLY minimization, not global
Testing POLY result by global minimization procedure
Calculated 45875 grid points in 2 s
106 ITS, CPU TIME USED 10 SECONDS
POLY: l-e
... the command in full is LIST_EQUILIBRIUM
OUTPUT TO SCREEN OR FILE /SCREEN/:
Options /VWCS/: VWCS
Output from POLY-3, equilibrium = 1, label A0 , database: TCOX12
Conditions:
B(CR)=16, B(V)=0.1, B(C)=1, B(MN)=0.3, B(SI)=0.3, T=1073, P=100000, B=100,
LNACR(O)=-50
DEGREES OF FREEDOM 0
Temperature 1073.00 K ( 799.85 C), Pressure 1.000000E+05
Number of moles of components 1.88275E+00, Mass in grams 1.00000E+02
Total Gibbs energy -9.42381E+04, Enthalpy 4.96931E+04, Volume 1.34230E-05
Component Moles W-Fraction Activity Potential Ref.stat
C 8.3257E-02 1.0000E-02 6.0029E-03 -4.5638E+04 SER
CR 3.0772E-01 1.6000E-01 2.2693E-03 -5.4317E+04 SER
FE 1.4737E+00 8.2300E-01 4.5659E-03 -4.8079E+04 SER
MN 5.4607E-03 3.0000E-03 8.6742E-06 -1.0398E+05 SER
O 4.6959E-12 7.5130E-13 1.9287E-22 -4.4607E+05 GAS
SI 1.0682E-02 3.0000E-03 6.0839E-10 -1.8932E+05 SER
V 1.9631E-03 1.0000E-03 1.0285E-07 -1.4355E+05 SER
BCC_A2 Status ENTERED Driving force 0.0000E+00
Moles 1.5657E+00, Mass 8.6625E+01, Volume fraction 8.5605E-01 Mass fractions:
FE 9.16292E-01 SI 3.46321E-03 V 1.35768E-04 O 8.67303E-13
CR 7.73672E-02 MN 2.68313E-03 C 5.86710E-05
M7C3_D101 Status ENTERED Driving force 0.0000E+00
Moles 1.8521E-01, Mass 7.4807E+00, Volume fraction 8.1843E-02 Mass fractions:
CR 7.60041E-01 C 8.92121E-02 MN 2.88836E-03 O 0.00000E+00
FE 1.40049E-01 V 7.80948E-03 SI 5.42131E-11
M23C6_D84 Status ENTERED Driving force 0.0000E+00
Moles 1.3181E-01, Mass 5.8944E+00, Volume fraction 6.2107E-02 Mass fractions:
CR 6.12851E-01 C 5.55686E-02 V 5.05875E-03 SI 0.00000E+00
FE 3.18723E-01 MN 7.79845E-03 O 0.00000E+00
POLY:
POLY: @@ Vary the normalized chemical potential of oxygen
POLY: @@ between -15 and -50
POLY: s-a-v 1 lnacr(o)
... the command in full is SET_AXIS_VARIABLE
Min value /0/: -50
Max value /1/: -15
Increment /.875/: 0.5
POLY: save tcex32 y
... the command in full is SAVE_WORKSPACES
POLY: step
... the command in full is STEP_WITH_OPTIONS
Option? /NORMAL/: NORMAL
No initial equilibrium, using default
Step will start from axis value -50.0000
...OK
Phase Region from -50.0000 for:
BCC_A2
M23C6_D84
M7C3_D101
Global test at -4.60000E+01 .... OK
Global test at -4.10000E+01 .... OK
Global test at -3.60000E+01 .... OK
Global check of adding phase at -3.16386E+01
Calculated 39 equilibria
Phase Region from -31.6386 for:
BCC_A2
M23C6_D84
M7C3_D101
RHODONITE
Global check of adding phase at -3.15084E+01
Calculated 3 equilibria
Phase Region from -31.5084 for:
BCC_A2
M23C6_D84
M7C3_D101
RHODONITE
SPINEL
Global check of adding phase at -3.14620E+01
Calculated 4 equilibria
Phase Region from -31.4620 for:
BCC_A2
M23C6_D84
M7C3_D101
QUARTZ
RHODONITE
SPINEL
Global check of removing phase at -3.14619E+01
Calculated 2 equilibria
Phase Region from -31.4619 for:
BCC_A2
M23C6_D84
M7C3_D101
QUARTZ
SPINEL
Global check of adding phase at -3.06418E+01
Calculated 4 equilibria
Phase Region from -30.6418 for:
BCC_A2
CORUNDUM
M23C6_D84
M7C3_D101
QUARTZ
SPINEL
Global check of removing phase at -3.06418E+01
Calculated 2 equilibria
Phase Region from -30.6418 for:
BCC_A2
 CORUNDUM
M7C3_D101
QUARTZ
SPINEL
Global check of adding phase at -3.01021E+01
Calculated 7 equilibria
Phase Region from -30.1021 for:
BCC_A2
CORUNDUM
FCC_A1
M7C3_D101
QUARTZ
SPINEL
Global check of removing phase at -3.00993E+01
Calculated 3 equilibria
Phase Region from -30.0993 for:
CORUNDUM
FCC_A1
M7C3_D101
QUARTZ
SPINEL
Global check of adding phase at -2.93536E+01
Calculated 10 equilibria
Phase Region from -29.3536 for:
CEMENTITE_D011
CORUNDUM
FCC_A1
M7C3_D101
QUARTZ
SPINEL
Global check of removing phase at -2.93427E+01
Calculated 3 equilibria
Phase Region from -29.3427 for:
CEMENTITE_D011
CORUNDUM
FCC_A1
QUARTZ
SPINEL
Global test at -2.85000E+01 .... OK
Global check of adding phase at -2.81889E+01
Calculated 14 equilibria
Phase Region from -28.1889 for:
CEMENTITE_D011
CORUNDUM
FCC_A1
GRAPHITE
QUARTZ
SPINEL
Global check of removing phase at -2.81889E+01
Calculated 2 equilibria
Phase Region from -28.1889 for:
CORUNDUM
FCC_A1
GRAPHITE
QUARTZ
SPINEL
Global check of removing phase at -2.67786E+01
Calculated 6 equilibria
Phase Region from -26.7786 for:
FCC_A1
GRAPHITE
QUARTZ
SPINEL
Global check of adding phase at -2.32959E+01
Calculated 10 equilibria
Phase Region from -23.2959 for:
GAS
FCC_A1
GRAPHITE
QUARTZ
SPINEL
Global check of removing phase at -2.32959E+01
Calculated 3 equilibria
Phase Region from -23.2959 for:
FCC_A1
GRAPHITE
QUARTZ
SPINEL
Global check of adding phase at -2.32959E+01
Calculated 3 equilibria
Phase Region from -23.2959 for:
GAS
FCC_A1
GRAPHITE
QUARTZ
SPINEL
Calculated 3 equilibria
Sorry cannot continue 0 189 1 -2.3295895E+01
*** Buffer saved on file: c:\jenkins\workspace\dev_pipeline\generate_console_examples\examples\tcex32\tcex32.POLY3
POLY:
POLY:
POLY: @@ Additional start value is required for the calculation of the whole curve
POLY: s-c lnacr(o)=-15
... the command in full is SET_CONDITION
POLY: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Normal POLY minimization, not global
Testing POLY result by global minimization procedure
Using already calculated grid
122 ITS, CPU TIME USED 1 SECONDS
POLY: l-e
... the command in full is LIST_EQUILIBRIUM
OUTPUT TO SCREEN OR FILE /SCREEN/:
Options /VWCS/:
Output from POLY-3, equilibrium = 1, label A0 , database: TCOX12
Conditions:
B(CR)=16., B(V)=0.1, B(C)=1., B(MN)=0.3000000002, B(SI)=0.3, T=1073,
P=100000, B=100., LNACR(O)=-15
DEGREES OF FREEDOM 0
Temperature 1073.00 K ( 799.85 C), Pressure 1.000000E+05
Number of moles of components 3.21117E+00, Mass in grams 1.00000E+02
Total Gibbs energy -6.95780E+05, Enthalpy -4.88543E+05, Volume 7.44899E-03
Component Moles W-Fraction Activity Potential Ref.stat
C 8.3257E-02 1.0000E-02 1.0979E-07 -1.4296E+05 SER
CR 3.0772E-01 1.6000E-01 2.0699E-14 -2.8110E+05 SER
FE 9.4031E-01 5.2513E-01 7.2944E-07 -1.2607E+05 SER
MN 5.4607E-03 3.0000E-03 1.8050E-15 -3.0287E+05 SER
O 1.8618E+00 2.9787E-01 3.0590E-07 -1.3382E+05 GAS
SI 1.0682E-02 3.0000E-03 2.8207E-24 -4.8377E+05 SER
V 1.9631E-03 1.0000E-03 7.5558E-19 -3.7226E+05 SER
GAS Status ENTERED Driving force 0.0000E+00
Moles 2.4961E-01, Mass 3.6614E+00, Volume fraction 9.9715E-01 Mass fractions:
O 7.26881E-01 FE 9.83660E-17 CR 2.08046E-18 SI 1.05412E-19
C 2.73119E-01 V 4.97537E-17 MN 1.94360E-19
Constitution:
C1O2 9.98014E-01 C3O2 7.12414E-25 C4 1.00000E-30
C1O1 1.98609E-03 O1V1 2.23272E-25 SI 1.00000E-30
O2 9.35762E-14 MN1O2 9.61561E-26 C3 1.00000E-30
O 3.83114E-16 C2O1 1.61643E-27 C2SI3 1.00000E-30
FE 7.41038E-17 O10V4 7.08722E-28 C2SI2 1.00000E-30
O2V1 4.29523E-17 CR2O3 6.88113E-28 C2SI1 1.00000E-30
FE1O1 3.20822E-18 FE2 2.51602E-28 SI2 1.00000E-30
CR1O2 1.63386E-18 CR2O2 3.28756E-30 C2 1.00000E-30
MN 1.55338E-19 C 1.00000E-30 C1SI4 1.00000E-30
FE1O2 1.47213E-19 CR2 1.00000E-30 C1SI3 1.00000E-30
CR1O3 1.25504E-19 CR2O1 1.00000E-30 C1SI2 1.00000E-30
O1SI1 8.50205E-20 O2SI2 1.00000E-30 C1SI1 1.00000E-30
O2SI1 8.00397E-20 O3 1.00000E-30 SI3 1.00000E-30
CR1O1 2.48192E-22 C60 1.00000E-30 V 1.00000E-30
MN1O1 2.45336E-22 C5FE1O5 1.00000E-30
CR 2.30535E-24 C5 1.00000E-30
SPINEL Status ENTERED Driving force 0.0000E+00
Moles 2.9295E+00, Mass 9.5697E+01, Volume fraction 2.8177E-03 Mass fractions:
FE 5.48748E-01 CR 1.67195E-01 V 1.04497E-03 SI 0.00000E+00
O 2.79878E-01 MN 3.13490E-03 C 0.00000E+00
QUARTZ Status ENTERED Driving force 0.0000E+00
Moles 3.2046E-02, Mass 6.4180E-01, Volume fraction 3.3996E-05 Mass fractions:
O 5.32563E-01 C 0.00000E+00 MN 0.00000E+00 CR 0.00000E+00
SI 4.67437E-01 V 0.00000E+00 FE 0.00000E+00
POLY:
POLY: sh lnacr(o)
... the command in full is SHOW_VALUE
LNACR(O)=-15
POLY: @@ List the activity of O2
POLY: show lnacr(o2,gas)
... the command in full is SHOW_VALUE
LNACR(O2,GAS)=-30
POLY:Hit RETURN to continue
POLY:
POLY: @@ Vary the normalized chemical potential of oxygen
POLY: @@ between -15 and -50 again to calculate the whole curve
POLY: s-a-v 1 lnacr(o)
... the command in full is SET_AXIS_VARIABLE
Min value /-50/: -50
Max value /-15/: -15
Increment /.875/: 0.5
POLY:
POLY: step
... the command in full is STEP_WITH_OPTIONS
Option? /NORMAL/: NORMAL
No initial equilibrium, using default
Step will start from axis value -15.0000
...OK
Phase Region from -15.0000 for:
GAS
QUARTZ
SPINEL
Global check of adding phase at -1.70864E+01
Calculated 7 equilibria
Phase Region from -17.0864 for:
GAS
OLIVINE
QUARTZ
SPINEL
Global check of removing phase at -1.70927E+01
Calculated 3 equilibria
Phase Region from -17.0927 for:
GAS
OLIVINE
SPINEL
Global check of adding phase at -2.09633E+01
Calculated 10 equilibria
Phase Region from -20.9633 for:
GAS
HALITE
OLIVINE
SPINEL
Global test at -2.17000E+01 .... OK
Global check of adding phase at -2.17921E+01
Calculated 11 equilibria
Phase Region from -21.7921 for:
GAS
BCC_A2
HALITE
OLIVINE
SPINEL
Global check of removing phase at -2.17937E+01
Calculated 3 equilibria
 Phase Region from -21.7937 for:
GAS
BCC_A2
OLIVINE
SPINEL
Global check of adding phase at -2.23245E+01
Calculated 4 equilibria
Phase Region from -22.3245 for:
GAS
BCC_A2
FCC_A1
OLIVINE
SPINEL
Global check of removing phase at -2.23245E+01
Calculated 2 equilibria
Phase Region from -22.3245 for:
GAS
FCC_A1
OLIVINE
SPINEL
Global check of adding phase at -2.31503E+01
Calculated 5 equilibria
Phase Region from -23.1503 for:
GAS
FCC_A1
OLIVINE
QUARTZ
SPINEL
Global check of removing phase at -2.31608E+01
Calculated 3 equilibria
Phase Region from -23.1608 for:
GAS
FCC_A1
QUARTZ
SPINEL
Global check of adding phase at -2.32959E+01
Calculated 3 equilibria
Phase Region from -23.2959 for:
GAS
FCC_A1
GRAPHITE
QUARTZ
SPINEL
Global check of removing phase at -2.32959E+01
Calculated 3 equilibria
Phase Region from -23.2959 for:
GAS
FCC_A1
QUARTZ
SPINEL
Global check of adding phase at -2.32959E+01
Calculated 3 equilibria
Phase Region from -23.2959 for:
GAS
FCC_A1
GRAPHITE
QUARTZ
SPINEL
Calculated 3 equilibria
Sorry cannot continue 0 189 1 -2.3295995E+01
*** Buffer saved on file: c:\jenkins\workspace\dev_pipeline\generate_console_examples\examples\tcex32\tcex32.POLY3
POLY:
POLY: po
... the command in full is POST
POLY-3 POSTPROCESSOR VERSION 3.2
POST:
POST: s-d-a x acr(o2,gas)
... the command in full is SET_DIAGRAM_AXIS
POST: s-d-a y bpw(*)
... the command in full is SET_DIAGRAM_AXIS
COLUMN NUMBER /*/: *
POST: s-a-ty
... the command in full is SET_AXIS_TYPE
AXIS (X, Y OR Z) : x
AXIS TYPE /LINEAR/: log
POST: set-title example 32a
POST:
POST: SET_EXP_FILE_FORMAT 5
POST: MAKE c:\jenkins\workspace\dev_pipeline\generate_console_examples/unite/distribution\macroResult.exp Y
... the command in full is MAKE_EXPERIMENTAL_DATAFI
POST: SET_EXP_FILE_FORMAT 10
POST:
POST: plot
... the command in full is PLOT_DIAGRAM
POST:
POST:Hit RETURN to continue
POST:
POST: s-lab f
... the command in full is SET_LABEL_CURVE_OPTION
POST: s-s x n 1e-28 1e-18
... the command in full is SET_SCALING_STATUS
POST: set-title example 32b
POST:
POST:
POST: SET_EXP_FILE_FORMAT 5
POST: MAKE c:\jenkins\workspace\dev_pipeline\generate_console_examples/unite/distribution\macroResult.exp Y
... the command in full is MAKE_EXPERIMENTAL_DATAFI
POST: SET_EXP_FILE_FORMAT 10
POST:
POST: plot
... the command in full is PLOT_DIAGRAM

POST:
POST:Hit RETURN to continue
POST:
POST: s-a-ty y
... the command in full is SET_AXIS_TYPE
AXIS TYPE /LINEAR/: log
POST: s-s y n 1e-4 1
... the command in full is SET_SCALING_STATUS
POST: set-title example 32c
POST:
POST:
POST: SET_EXP_FILE_FORMAT 5
POST: MAKE c:\jenkins\workspace\dev_pipeline\generate_console_examples/unite/distribution\macroResult.exp Y
... the command in full is MAKE_EXPERIMENTAL_DATAFI
POST: SET_EXP_FILE_FORMAT 10
POST:
POST: plot
... the command in full is PLOT_DIAGRAM
POST:
POST:Hit RETURN to continue
POST:
POST: @@ Finally plot how the composition of FCC varies.
POST: s-d-a y w(fcc_a1#1,*)
... the command in full is SET_DIAGRAM_AXIS
COLUMN NUMBER /*/: *
POST: s-s y n 1e-12 1
... the command in full is SET_SCALING_STATUS
POST: set-title example 32d
POST:
POST:
POST: SET_EXP_FILE_FORMAT 5
POST: MAKE c:\jenkins\workspace\dev_pipeline\generate_console_examples/unite/distribution\macroResult.exp Y
... the command in full is MAKE_EXPERIMENTAL_DATAFI
POST: SET_EXP_FILE_FORMAT 10
POST:
POST: plot
... the command in full is PLOT_DIAGRAM

POST:
POST: set-inter
... the command in full is SET_INTERACTIVE_MODE
POST:
tcex33

SYS:About

Thermo-Calc / DICTRA is software package for calculation of phase diagrams,

simulation of phase transformation kinetics and much more.

Copyright Foundation for Computational Thermodynamics,

Stockholm, Sweden

Software running on Windows 64-bit wordlength

Compiler: unknown compiler
License library version: 9.7.0.0036
Linked: Tue Oct 15 12:24:46 2024

SYS:SYS:MACRO
SYS: set-echo
SYS: @@
SYS: @@
SYS: @@ Benchmark calculation for Fe-Cr-C isopleth
SYS: @@
SYS: set-log ex33,,,,
SYS: go da
... the command in full is GOTO_MODULE
15:21:28,969 [Thread-0] INFO LicenseManager: Initializing user: [email protected]
15:21:28,980 [Thread-0] INFO LicenseController: Running License Spring in DEV environment.
15:21:30,053 [Thread-0] INFO LicenseManager: There is an activated standalone license for [email protected] for TC-
Application
THERMODYNAMIC DATABASE module
Database folder:
C:\jenkins\workspace\dev_pipeline\generate_console_examples\databases\data
Current database: Steels/Fe-Alloys v11.0

VA /- DEFINED
DICTRA_FCC_A1 REJECTED
TDB_TCFE11: sw FEDEMO
... the command in full is SWITCH_DATABASE
Current database: Iron Demo Database v5.0

VA /- DEFINED
TDB_FEDEMO: d-sys fe cr c
... the command in full is DEFINE_SYSTEM
FE CR C
DEFINED
TDB_FEDEMO: rej ph /all
... the command in full is REJECT
BCC_A2 CBCC_A12 CEMENTITE
CHI_A12 CUB_A13 DIAMOND_FCC_A4
FCC_A1 GAS:G GRAPHITE
HCP_A3 KSI_CARBIDE LAVES_PHASE_C14
LIQUID:L M23C6 M3C2
M5C2 M7C3 SIGMA
REJECTED
TDB_FEDEMO: rest ph liquid fcc_a1 bcc_a2 graphite sigma cementite m23 m7 m3c2
... the command in full is RESTORE
LIQUID:L FCC_A1 BCC_A2
GRAPHITE SIGMA CEMENTITE
M23C6 M7C3 M3C2
RESTORED
TDB_FEDEMO: get
... the command in full is GET_DATA
15:21:30,923 [Thread-0] INFO JavaWrapper: *** Invoking Gibbs Energy System v6 ***
REINITIATING GES .....
ELEMENTS .....
SPECIES ......
PHASES .......
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
Creating a new composition set FCC_A1#2
... the command in full is AMEND_PHASE_DESCRIPTION
PARAMETERS ...
FUNCTIONS ....

Use the command LIST_REFERENCES to see the list of references for assessed data
-OK-
TDB_FEDEMO: go p-3
... the command in full is GOTO_MODULE
15:21:31,424 [Thread-0] INFO StandaloneLicenseController: Checking out license for: Thermo-Calc

POLY version 3.32

POLY: s-c t=1200,p=1e5,n=1 w(cr)=.13 w(c)=.01
... the command in full is SET_CONDITION
POLY: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Using global minimization procedure
Calculated 10193 grid points in 1 s
Found the set of lowest grid points in 0 s
Calculated POLY solution 1 s, total time 2 s
POLY: s-a-v 1 w(c) 0 .02
... the command in full is SET_AXIS_VARIABLE
Increment /5E-04/: 5E-04
POLY: s-a-v 2 t 800 2000
... the command in full is SET_AXIS_VARIABLE
Increment /30/: 30
POLY: save tcex33 y
... the command in full is SAVE_WORKSPACES
POLY: map
Version S mapping is selected
Generating start equilibrium 1
Generating start equilibrium 2
Generating start equilibrium 3
Generating start equilibrium 4
Generating start equilibrium 5
Generating start equilibrium 6
Generating start equilibrium 7
Generating start equilibrium 8
Generating start equilibrium 9
Generating start equilibrium 10
Generating start equilibrium 11
Generating start equilibrium 12
 Organizing start points
Using ADDED start equilibria
Tie-lines not in the plane of calculation
Generating start point 1
Generating start point 2
Generating start point 3
Generating start point 4
Generating start point 5
Generating start point 6
Generating start point 7
Generating start point 8
Generating start point 9
Generating start point 10
Working hard
Generating start point 11
Generating start point 12
Generating start point 13
Generating start point 14
Generating start point 15
Generating start point 16
Generating start point 17
Generating start point 18
Generating start point 19
Generating start point 20
Working hard
Generating start point 21
Generating start point 22
Generating start point 23
Generating start point 24
Generating start point 25
Generating start point 26
Generating start point 27
Generating start point 28
Phase region boundary 1 at: 6.615E-03 8.100E+02
BCC_A2
M23C6
** M7C3
Calculated.. 2 equilibria
Terminating at axis limit.
Phase region boundary 2 at: 6.665E-03 8.000E+02
BCC_A2
M23C6
** M7C3
Calculated. 11 equilibria
Phase region boundary 3 at: 5.191E-03 1.088E+03
BCC_A2
** FCC_A1#1
M23C6
** M7C3
Phase region boundary 4 at: 5.191E-03 1.088E+03
BCC_A2
** FCC_A1#1
M23C6
Calculated. 12 equilibria
Phase region boundary 5 at: 1.203E-04 1.127E+03
BCC_A2
** FCC_A1#1
** M23C6
Phase region boundary 6 at: 1.203E-04 1.127E+03
BCC_A2
** FCC_A1#1
Calculated 18 equilibria
Phase region boundary 7 at: 1.203E-04 1.127E+03
BCC_A2
** M23C6
Calculated.. 12 equilibria
Terminating at axis limit.
Phase region boundary 8 at: 1.203E-04 1.127E+03
BCC_A2
FCC_A1#1
** M23C6
Calculated. 3 equilibria
Phase region boundary 9 at: 1.027E-03 1.162E+03
** BCC_A2
FCC_A1#1
** M23C6
Phase region boundary 10 at: 1.027E-03 1.162E+03
FCC_A1#1
** M23C6
Calculated. 9 equilibria
Phase region boundary 11 at: 3.934E-03 1.328E+03
FCC_A1#1
** M23C6
** M7C3
Phase region boundary 12 at: 3.934E-03 1.328E+03
FCC_A1#1
** M23C6
M7C3
Calculated. 11 equilibria
Terminating at known equilibrium
Phase region boundary 13 at: 3.934E-03 1.328E+03
FCC_A1#1
** M7C3
Calculated. 19 equilibria
Phase region boundary 14 at: 1.106E-02 1.554E+03
** LIQUID
FCC_A1#1
** M7C3
Phase region boundary 15 at: 1.106E-02 1.554E+03
 LIQUID
FCC_A1#1
** M7C3
Calculated.. 20 equilibria
Terminating at axis limit.
Phase region boundary 16 at: 1.106E-02 1.554E+03
** LIQUID
FCC_A1#1
Calculated. 16 equilibria
Phase region boundary 17 at: 5.090E-03 1.667E+03
** LIQUID
** BCC_A2
FCC_A1#1
Phase region boundary 18 at: 5.090E-03 1.667E+03
** LIQUID
BCC_A2
FCC_A1#1
Calculated. 8 equilibria
Phase region boundary 19 at: 2.029E-03 1.685E+03
** LIQUID
BCC_A2
** FCC_A1#1
Phase region boundary 20 at: 2.029E-03 1.685E+03
** LIQUID
BCC_A2
Calculated 24 equilibria
Phase region boundary 21 at: 2.029E-03 1.685E+03
BCC_A2
** FCC_A1#1
Calculated 26 equilibria
Phase region boundary 22 at: 2.029E-03 1.685E+03
LIQUID
BCC_A2
** FCC_A1#1
Calculated. 17 equilibria
Phase region boundary 23 at: 9.895E-03 1.706E+03
LIQUID
** BCC_A2
** FCC_A1#1
Phase region boundary 24 at: 9.895E-03 1.706E+03
LIQUID
** FCC_A1#1
Calculated.. 22 equilibria
Terminating at axis limit.
Phase region boundary 25 at: 9.895E-03 1.706E+03
LIQUID
** BCC_A2
Calculated 32 equilibria
Phase region boundary 26 at: 9.895E-03 1.706E+03
LIQUID
** BCC_A2
FCC_A1#1
Calculated. 11 equilibria
Terminating at known equilibrium
Phase region boundary 27 at: 5.090E-03 1.667E+03
** BCC_A2
FCC_A1#1
Calculated. 18 equilibria
Terminating at known equilibrium
Phase region boundary 28 at: 1.106E-02 1.554E+03
** LIQUID
FCC_A1#1
M7C3
Calculated.. 20 equilibria
Terminating at axis limit.
Phase region boundary 29 at: 3.934E-03 1.328E+03
FCC_A1#1
M23C6
** M7C3
Calculated. 9 equilibria
Terminating at known equilibrium
Phase region boundary 30 at: 1.027E-03 1.162E+03
** BCC_A2
FCC_A1#1
M23C6
Calculated. 14 equilibria
Terminating at known equilibrium
Phase region boundary 31 at: 6.464E-03 1.088E+03
BCC_A2
** FCC_A1#1
M7C3
Calculated.. 29 equilibria
Terminating at axis limit.
Phase region boundary 32 at: 7.028E-03 1.088E+03
** BCC_A2
FCC_A1#1
M7C3
Calculated.. 28 equilibria
Terminating at axis limit.
Phase region boundary 33 at: 6.464E-03 1.088E+03
BCC_A2
** M23C6
M7C3
Calculated.. 11 equilibria
Terminating at known equilibrium
Terminating at axis limit.
Phase region boundary 34 at: 6.615E-03 8.100E+02
 BCC_A2
M23C6
** M7C3
Calculated. 11 equilibria
Terminating at known equilibrium
Phase region boundary 35 at: 5.000E-04 1.122E+03
BCC_A2
** FCC_A1#1
M23C6
Calculated. 4 equilibria
Terminating at known equilibrium
Phase region boundary 36 at: 5.000E-04 1.122E+03
BCC_A2
** FCC_A1#1
M23C6
Calculated. 11 equilibria
Terminating at known equilibrium
Phase region boundary 37 at: 6.833E-03 1.055E+03
BCC_A2
** M23C6
M7C3
Calculated. 2 equilibria
Terminating at known equilibrium
Phase region boundary 38 at: 6.833E-03 1.055E+03
BCC_A2
** M23C6
M7C3
Calculated.. 12 equilibria
Terminating at known equilibrium
Terminating at axis limit.
Phase region boundary 39 at: 1.317E-02 1.076E+03
BCC_A2
** FCC_A1#1
M7C3
Calculated. 15 equilibria
Terminating at known equilibrium
Phase region boundary 40 at: 1.317E-02 1.076E+03
BCC_A2
** FCC_A1#1
M7C3
Calculated.. 15 equilibria
Terminating at known equilibrium
Terminating at axis limit.
Phase region boundary 41 at: 1.943E-02 8.100E+02
BCC_A2
M3C2
** M7C3
Calculated.. 3 equilibria
Terminating at axis limit.
Phase region boundary 42 at: 1.941E-02 8.000E+02
BCC_A2
M3C2
** M7C3
Calculated. 19 equilibria
Phase region boundary 43 at: 1.973E-02 8.151E+02
BCC_A2
** GRAPHITE
M3C2
** M7C3
Phase region boundary 44 at: 1.973E-02 8.151E+02
BCC_A2
** GRAPHITE
M3C2
Calculated.. 2 equilibria
Terminating at axis limit.
Phase region boundary 45 at: 2.266E-02 8.151E+02
BCC_A2
** GRAPHITE
M7C3
Phase region boundary 46 at: 7.607E-01 8.151E+02
** BCC_A2
GRAPHITE
M7C3
Phase region boundary 47 at: 2.266E-02 8.151E+02
BCC_A2
** M3C2
M7C3
Phase region boundary 48 at: 7.607E-01 8.151E+02
GRAPHITE
** M3C2
M7C3
Phase region boundary 49 at: 1.943E-02 8.100E+02
BCC_A2
M3C2
** M7C3
Calculated. 22 equilibria
Terminating at known equilibrium
Phase region boundary 50 at: 1.950E-02 8.204E+02
BCC_A2
M3C2
** M7C3
Calculated.. 7 equilibria
Terminating at known equilibrium
Terminating at axis limit.
Phase region boundary 51 at: 1.950E-02 8.204E+02
BCC_A2
M3C2
** M7C3
Calculated. 8 equilibria
 Terminating at known equilibrium
Phase region boundary 52 at: 8.289E-04 1.203E+03
** BCC_A2
FCC_A1#1
Calculated. 3 equilibria
Terminating at known equilibrium
Phase region boundary 53 at: 8.289E-04 1.203E+03
** BCC_A2
FCC_A1#1
Calculated. 17 equilibria
Terminating at known equilibrium
Phase region boundary 54 at: 6.104E-03 1.203E+03
FCC_A1#1
** M23C6
M7C3
Calculated. 5 equilibria
Terminating at known equilibrium
Phase region boundary 55 at: 6.104E-03 1.203E+03
FCC_A1#1
** M23C6
M7C3
Calculated. 7 equilibria
Terminating at known equilibrium
Phase region boundary 56 at: 1.148E-03 1.597E+03
BCC_A2
** FCC_A1#1
Calculated 26 equilibria
Phase region boundary 57 at: 1.148E-03 1.597E+03
BCC_A2
** FCC_A1#1
Calculated. 4 equilibria
Terminating at known equilibrium
Phase region boundary 58 at: 8.870E-03 1.597E+03
** LIQUID
FCC_A1#1
Calculated. 7 equilibria
Terminating at known equilibrium
Phase region boundary 59 at: 8.870E-03 1.597E+03
** LIQUID
FCC_A1#1
Calculated. 11 equilibria
Terminating at known equilibrium
Phase region boundary 60 at: 5.000E-04 1.788E+03
LIQUID
** BCC_A2
Calculated 22 equilibria
Phase region boundary 61 at: 5.000E-04 1.788E+03
LIQUID
** BCC_A2
Calculated. 20 equilibria
Terminating at known equilibrium
Phase region boundary 62 at: 6.833E-03 1.733E+03
LIQUID
** BCC_A2
Calculated 26 equilibria
Phase region boundary 63 at: 6.833E-03 1.733E+03
LIQUID
** BCC_A2
Calculated. 8 equilibria
Terminating at known equilibrium
Phase region boundary 64 at: 1.317E-02 1.688E+03
LIQUID
** FCC_A1#1
Calculated. 8 equilibria
Terminating at known equilibrium
Phase region boundary 65 at: 1.317E-02 1.688E+03
LIQUID
** FCC_A1#1
Calculated.. 15 equilibria
Terminating at known equilibrium
Terminating at axis limit.
Phase region boundary 66 at: 1.950E-02 1.652E+03
LIQUID
** FCC_A1#1
Calculated. 21 equilibria
Terminating at known equilibrium
Phase region boundary 67 at: 1.950E-02 1.652E+03
LIQUID
** FCC_A1#1
Calculated.. 3 equilibria
Terminating at known equilibrium
Terminating at axis limit.
*** BUFFER SAVED ON FILE: c:\jenkins\workspace\dev_pipeline\generate_console_examples\examples\tcex33\tcex33.POLY3
CPU time for mapping 10 seconds
POLY: post
POLY-3 POSTPROCESSOR VERSION 3.2
Setting automatic diagram axes
POST:
POST: set-title example 33a
POST:
POST: SET_EXP_FILE_FORMAT 5
POST: MAKE c:\jenkins\workspace\dev_pipeline\generate_console_examples/unite/distribution\macroResult.exp Y
... the command in full is MAKE_EXPERIMENTAL_DATAFI
POST: SET_EXP_FILE_FORMAT 10
POST:
POST: plot
... the command in full is PLOT_DIAGRAM
POST:
POST: set-inter
... the command in full is SET_INTERACTIVE_MODE
POST:
tcex34

SYS:About

Thermo-Calc / DICTRA is software package for calculation of phase diagrams,

simulation of phase transformation kinetics and much more.

Copyright Foundation for Computational Thermodynamics,

Stockholm, Sweden

Software running on Windows 64-bit wordlength

Compiler: unknown compiler
License library version: 9.7.0.0036
Linked: Tue Oct 15 12:24:46 2024

SYS:SYS:MACRO
SYS: set-echo
SYS:
SYS: @@ The Al-Zn phase diagram and its G curve
SYS:
SYS: @@ This example uses the BINARYÂ module to calculate
SYS: @@ the phase diagram and G curves in the Al-Zn system.
SYS:
SYS: go bin
15:22:35,871 [Thread-0] INFO LicenseManager: Initializing user: [email protected]
15:22:35,884 [Thread-0] INFO LicenseController: Running License Spring in DEV environment.
15:22:36,943 [Thread-0] INFO LicenseManager: There is an activated standalone license for [email protected] for TC-
Application
15:22:36,944 [Thread-0] INFO StandaloneLicenseController: Checking out license for: Thermo-Calc
THERMODYNAMIC DATABASE module
Database folder:
C:\jenkins\workspace\dev_pipeline\generate_console_examples\databases\data
Current database: Steels/Fe-Alloys v11.0

VA /- DEFINED
DICTRA_FCC_A1 REJECTED

Simple binary phase diagram calculation module

Database: /TCBIN/: TCBIN
Current database: TC Binary Solutions v1.1

VA /- DEFINED
BCC_B2 FCC_L12 FCC_L102
D021_HCP REJECTED
First element: al zn
Phase Diagram, Phase fraction (F), G- or A-curves (G/A): /Phase_Diagram/: Phase_Diagram
VA /- DEFINED
BCC_B2 FCC_L12 FCC_L102
D021_HCP REJECTED
REINITIATING GES .....
AL ZN DEFINED
GAS:G LIQUID:L IONIC_LIQUID:Y
FCC_A1 BCC_A2 A2_BCC
HCP_A3 HCP_ZN DIAMOND_A4
BCT_A5 TETRAGONAL_A6 RHOMBOHEDRAL_A7
CBCC_A12 CUB_A13 B32_ALLI
B3_ZINCBLENDE C14_LAVES C15_LAVES
C16_AL2CU C36_LAVES D019_AL1M3
D513_AL3NI2 D82_FEZN_GAMMA L10_ALTI
AGZN_ZETA AL5FE4 ALCE_AMORPHOUS
ALCU_ETA FEZN4 FEZN_DELTA
FEZN_ZETA REJECTED
LIQUID:L RESTORED
FCC_A1 RESTORED
HCP_A3 RESTORED
HCP_ZN RESTORED
15:22:38,246 [Thread-0] INFO JavaWrapper: *** Invoking Gibbs Energy System v6 ***
ELEMENTS .....
SPECIES ......
PHASES .......
PARAMETERS ...
FUNCTIONS ....
Use the command LIST_REFERENCES to see the list of references for assessed data

-OK-
Creating a new composition set FCC_A1#2
The condition X(ZN)=.1234 created
The condition T=612.43 created

This file contains results from a previous STEP or MAP command.

The SAVE command will save the current status of the program but destroy
the results from the previous STEP or MAP commands.

Forcing automatic start values

Automatic start values will be set
Start points provided by database
Version S mapping is selected
Organizing start points

Generating start point 1

Generating start point 2

Phase region boundary 1 at: 5.345E-01 5.000E+02

** FCC_A1#1
HCP_ZN
Calculated.. 10 equilibria
Terminating at axis limit.

Phase region boundary 2 at: 5.027E-01 3.000E+02

** FCC_A1#1
HCP_ZN
Calculated. 13 equilibria
Phase region boundary 3 at: 5.626E-01 5.504E+02
** FCC_A1#1
** FCC_A1#2
HCP_ZN

Phase region boundary 4 at: 7.872E-01 5.504E+02

** FCC_A1#1
 HCP_ZN
Calculated. 6 equilibria
Phase region boundary 5 at: 8.211E-01 6.540E+02
** LIQUID
** FCC_A1#1
HCP_ZN
Phase region boundary 6 at: 9.263E-01 6.540E+02
** LIQUID
HCP_ZN
Calculated 17 equilibria
Phase region boundary 7 at: 7.783E-01 6.540E+02
** LIQUID
FCC_A1#1
Calculated 73 equilibria
Phase region boundary 8 at: 3.658E-01 5.504E+02
** FCC_A1#1
FCC_A1#2
Calculated 28 equilibria
Phase region boundary 9 at: 5.345E-01 5.000E+02
** FCC_A1#1
HCP_ZN
Calculated. 5 equilibria
Terminating at known equilibrium
*** BUFFER SAVED ON FILE: C:\Users\azureuser\AppData\Local\Temp\BINARY_002.POLY3
CPU time for mapping 3 seconds
POSTPROCESSOR VERSION 3.2
Setting automatic diagram axes
POSTPROCESSOR VERSION 3.2
Setting automatic diagram axes

POST: set-title example 34a

POST: plot

POST:
POST:Hit RETURN to continue
POST: @@ Now plot a G curve at 573 K!
POST: back
Current database: Steels/Fe-Alloys v11.0
VA /- DEFINED
DICTRA_FCC_A1 REJECTED
15:22:42,902 [Thread-0] INFO StandaloneLicenseController: Releasing license for: Thermo-Calc
SYS: go bin
15:22:42,902 [Thread-0] INFO StandaloneLicenseController: Checking out license for: Thermo-Calc
Current database: Steels/Fe-Alloys v11.0
VA /- DEFINED
DICTRA_FCC_A1 REJECTED
Simple binary phase diagram calculation module
Database: /TCBIN/: TCBIN
Current database: TC Binary Solutions v1.1
VA /- DEFINED
BCC_B2 FCC_L12 FCC_L102
D021_HCP REJECTED
First element: al zn
Phase Diagram, Phase fraction (F), G- or A-curves (G/A): /Phase_Diagram/: G
Temperature (C): /1000/: 300
VA /- DEFINED
BCC_B2 FCC_L12 FCC_L102
D021_HCP REJECTED
REINITIATING GES .....
AL ZN DEFINED
GAS:G LIQUID:L IONIC_LIQUID:Y
FCC_A1 BCC_A2 A2_BCC
HCP_A3 HCP_ZN DIAMOND_A4
BCT_A5 TETRAGONAL_A6 RHOMBOHEDRAL_A7
CBCC_A12 CUB_A13 B32_ALLI
B3_ZINCBLENDE C14_LAVES C15_LAVES
C16_AL2CU C36_LAVES D019_AL1M3
D513_AL3NI2 D82_FEZN_GAMMA L10_ALTI
AGZN_ZETA AL5FE4 ALCE_AMORPHOUS
ALCU_ETA FEZN4 FEZN_DELTA
FEZN_ZETA REJECTED
LIQUID:L RESTORED
FCC_A1 RESTORED
HCP_A3 RESTORED
HCP_ZN RESTORED
ELEMENTS .....
SPECIES ......
PHASES .......
PARAMETERS ...
FUNCTIONS ....
Use the command LIST_REFERENCES to see the list of references for assessed data
-OK-
Creating a new composition set FCC_A1#2
The condition X(ZN)=.1234 created
This file contains results from a previous STEP or MAP command.
The SAVE command will save the current status of the program but destroy
the results from the previous STEP or MAP commands.
Forcing automatic start values
Automatic start values will be set
Phase Region from 0.502463 for:
LIQUID
FCC_A1#1
FCC_A1#2
HCP_A3
HCP_ZN
Phase Region from 0.502463 for:
LIQUID
FCC_A1#1
FCC_A1#2
HCP_A3
HCP_ZN
*** Buffer saved on file *** C:\Users\azureuser\AppData\Local\Temp\GCURVE_002.POLY3
POSTPROCESSOR VERSION 3.2

POST:
POST: set-title example 34b
POST:
POST: plot
POST:
POST:Hit RETURN to continue
POST: @@ Now plot an activity (A) curve at 573 K
POST: back
Current database: Steels/Fe-Alloys v11.0
VA /- DEFINED
DICTRA_FCC_A1 REJECTED
15:22:46,166 [Thread-0] INFO StandaloneLicenseController: Releasing license for: Thermo-Calc
SYS: go bin
15:22:46,167 [Thread-0] INFO StandaloneLicenseController: Checking out license for: Thermo-Calc
Current database: Steels/Fe-Alloys v11.0
VA /- DEFINED
DICTRA_FCC_A1 REJECTED
Simple binary phase diagram calculation module
Database: /TCBIN/: TCBIN
Current database: TC Binary Solutions v1.1
VA /- DEFINED
BCC_B2 FCC_L12 FCC_L102
D021_HCP REJECTED
First element: al zn
Phase Diagram, Phase fraction (F), G- or A-curves (G/A): /Phase_Diagram/: A
Temperature (C): /1000/: 300
VA /- DEFINED
BCC_B2 FCC_L12 FCC_L102
D021_HCP REJECTED
REINITIATING GES .....
AL ZN DEFINED
GAS:G LIQUID:L IONIC_LIQUID:Y
FCC_A1 BCC_A2 A2_BCC
HCP_A3 HCP_ZN DIAMOND_A4
BCT_A5 TETRAGONAL_A6 RHOMBOHEDRAL_A7
CBCC_A12 CUB_A13 B32_ALLI
B3_ZINCBLENDE C14_LAVES C15_LAVES
C16_AL2CU C36_LAVES D019_AL1M3
D513_AL3NI2 D82_FEZN_GAMMA L10_ALTI
AGZN_ZETA AL5FE4 ALCE_AMORPHOUS
ALCU_ETA FEZN4 FEZN_DELTA
FEZN_ZETA REJECTED
LIQUID:L RESTORED
FCC_A1 RESTORED
HCP_A3 RESTORED
HCP_ZN RESTORED
ELEMENTS .....
SPECIES ......
PHASES .......
PARAMETERS ...
FUNCTIONS ....
Use the command LIST_REFERENCES to see the list of references for assessed data
-OK-
Creating a new composition set FCC_A1#2
The condition X(ZN)=.1234 created
This file contains results from a previous STEP or MAP command.
The SAVE command will save the current status of the program but destroy
the results from the previous STEP or MAP commands.
Forcing automatic start values
Automatic start values will be set
No initial equilibrium, using default
Step will start from axis value 0.123400
...OK
Phase Region from 0.123400 for:
FCC_A1#1
Global test at 3.23400E-01 .. Backtracking to find phase change for FCC_A1#2
Global test at 1.48400E-01 .... OK
Global check of adding phase at 1.70853E-01
Calculated 5 equilibria
Phase Region from 0.170853 for:
FCC_A1#1
FCC_A1#2
Global test at 3.48400E-01 .... OK
Global check of removing phase at 5.51861E-01
Calculated 19 equilibria
 Phase Region from 0.551861 for:
FCC_A1#2
Global check of adding phase at 6.18456E-01
Calculated 5 equilibria
Phase Region from 0.618456 for:
FCC_A1#2
HCP_ZN
Global test at 7.98400E-01 .... OK
Global check of removing phase at 9.81102E-01
Calculated 18 equilibria
Phase Region from 0.981102 for:
HCP_ZN
Terminating at 1.00000
Calculated 4 equilibria
Phase Region from 0.123400 for:
FCC_A1#1
Terminating at 0.100000E-11
Calculated 8 equilibria
*** Buffer saved on file: C:\Users\azureuser\AppData\Local\Temp\GCURVE_002.POLY3
POSTPROCESSOR VERSION 3.2

POST:
POST: set-title example 34c
POST:
POST: plot

POST:
POST:Hit RETURN to continue
POST: @@ Now plot a Phase fraction (F) curve for
POST: @@ x(zn)=.5. The miscibility gap is found now
POST: back
Current database: Steels/Fe-Alloys v11.0
VA /- DEFINED
DICTRA_FCC_A1 REJECTED
15:22:49,260 [Thread-0] INFO StandaloneLicenseController: Releasing license for: Thermo-Calc
SYS: go bin
15:22:49,260 [Thread-0] INFO StandaloneLicenseController: Checking out license for: Thermo-Calc
Current database: Steels/Fe-Alloys v11.0
VA /- DEFINED
DICTRA_FCC_A1 REJECTED
Simple binary phase diagram calculation module
Database: /TCBIN/: TCBIN
Current database: TC Binary Solutions v1.1
 VA /- DEFINED
BCC_B2 FCC_L12 FCC_L102
D021_HCP REJECTED
First element: al zn
Phase Diagram, Phase fraction (F), G- or A-curves (G/A): /Phase_Diagram/: F
Fraction of: zn /.5/: .5
VA /- DEFINED
BCC_B2 FCC_L12 FCC_L102
D021_HCP REJECTED
REINITIATING GES .....
AL ZN DEFINED
GAS:G LIQUID:L IONIC_LIQUID:Y
FCC_A1 BCC_A2 A2_BCC
HCP_A3 HCP_ZN DIAMOND_A4
BCT_A5 TETRAGONAL_A6 RHOMBOHEDRAL_A7
CBCC_A12 CUB_A13 B32_ALLI
B3_ZINCBLENDE C14_LAVES C15_LAVES
C16_AL2CU C36_LAVES D019_AL1M3
D513_AL3NI2 D82_FEZN_GAMMA L10_ALTI
AGZN_ZETA AL5FE4 ALCE_AMORPHOUS
ALCU_ETA FEZN4 FEZN_DELTA
FEZN_ZETA REJECTED
LIQUID:L RESTORED
FCC_A1 RESTORED
HCP_A3 RESTORED
HCP_ZN RESTORED
ELEMENTS .....
SPECIES ......
PHASES .......
PARAMETERS ...
FUNCTIONS ....
Use the command LIST_REFERENCES to see the list of references for assessed data
-OK-
Creating a new composition set FCC_A1#2
Forcing automatic start values
Automatic start values will be set
No initial equilibrium, using default
Step will start from axis value 1000.00
...OK
Phase Region from 1000.00 for:
LIQUID
Global test at 9.20000E+02 .... OK
Global test at 8.20000E+02 .... OK
Global check of adding phase at 7.88048E+02
Calculated 24 equilibria
Phase Region from 788.048 for:
LIQUID
FCC_A1#1
Global test at 7.26000E+02 .... OK
Global test at 7.06000E+02 .... OK
Global check of removing phase at 7.00299E+02
Calculated 23 equilibria
Phase Region from 700.299 for:
FCC_A1#1
Global test at 6.28000E+02 .... OK
Global test at 5.28000E+02 .. Backtracking to find phase change for FCC_A1#2
Global test at 6.18000E+02 .... OK
Global test at 5.98000E+02 .... OK
Global check of adding phase at 5.96831E+02
Calculated 15 equilibria
Phase Region from 596.831 for:
FCC_A1#1
FCC_A1#2
Global check of adding phase at 5.50386E+02
Calculated 7 equilibria
Phase Region from 550.386 for:
FCC_A1#1
FCC_A1#2
HCP_ZN
Calculated 2 equilibria
Phase Region from 550.386 for:
FCC_A1#2
HCP_ZN
Global test at 4.78000E+02 .... OK
Global test at 3.78000E+02 .... OK
Terminating at 300.000
Calculated 29 equilibria
*** Buffer saved on file: C:\Users\azureuser\AppData\Local\Temp\PFCURVE_002.POLY3
POSTPROCESSOR VERSION 3.2
Setting automatic diagram axes
POST:
POST: s-s x n 200 700
POST: set-title example 34d
POST:
POST: plot

POST:
POST: set-inter
POST:
tcex35

SYS:About

Thermo-Calc / DICTRA is software package for calculation of phase diagrams,

simulation of phase transformation kinetics and much more.

Copyright Foundation for Computational Thermodynamics,

Stockholm, Sweden

Software running on Windows 64-bit wordlength

Compiler: unknown compiler
License library version: 9.7.0.0036
Linked: Tue Oct 15 12:24:46 2024

SYS:SYS:MACRO
SYS: set-echo
SYS:
SYS: @@ Calculating a potential diagram using
SYS: @@ the POTENTIAL module.
SYS:
SYS: @@ There are no commands for this module, you
SYS: @@ just follow the prompts.
SYS:
SYS: go pot
15:23:49,003 [Thread-0] INFO LicenseManager: Initializing user: [email protected]
15:23:49,013 [Thread-0] INFO LicenseController: Running License Spring in DEV environment.
15:23:50,047 [Thread-0] INFO LicenseManager: There is an activated standalone license for [email protected] for TC-
Application
15:23:50,047 [Thread-0] INFO StandaloneLicenseController: Checking out license for: Thermo-Calc

Simple potential phase diagram calculation module

Database: /POT/: SUBDEMO

THERMODYNAMIC DATABASE module
Database folder:
C:\jenkins\workspace\dev_pipeline\generate_console_examples\databases\data
Current database: Substance Demo Database v1.0

VA /- DEFINED
Matrix element: /FE/: FE
First potential species: /S1O2/: C1O1
Second potential species: /O2/: O2
Temperature: /1000/: 1000
VA /- DEFINED
REINITIATING GES .....
FE C O
DEFINED
15:23:50,531 [Thread-0] INFO JavaWrapper: *** Invoking Gibbs Energy System v6 ***
ELEMENTS .....
SPECIES ......
PHASES .......
PARAMETERS ...
FUNCTIONS ....
Use the command LIST_REFERENCES to see the list of references for assessed data
-OK-
This command is DEPRECATED and to be removed in the future!
Please use ADVANCED_OPTIONS instead of SPECIAL_OPTIONS
The condition LNACR(C1O1,GAS)=-140.8589 created
The condition LNACR(O2,GAS)=-140.8589 created
Normal POLY minimization, not global
Version S mapping is selected
Organizing start points
Using ADDED start equilibria

Working hard
Generating start point 1
Generating start point 2
Generating start point 3
Generating start point 4

Phase region boundary 1 at: -4.633E+01 -1.409E+02

FE_S
** GRAPHITE
Calculated.. 81 equilibria
Terminating at axis limit.

Phase region boundary 2 at: -1.259E+02 -3.000E+02

FE_S
** GRAPHITE
Calculated. 126 equilibria

Phase region boundary 3 at: -9.383E-01 -5.007E+01

** FE1O1_S
FE_S
** GRAPHITE
Phase region boundary 4 at: -9.383E-01 -5.007E+01
** FE1O1_S
FE_S
Calculated.. 151 equilibria
Terminating at axis limit.
Phase region boundary 5 at: -9.383E-01 -5.007E+01
** FE1O1_S
GRAPHITE
Calculated. 2 equilibria

Phase region boundary 6 at: -3.398E-01 -4.887E+01

** GAS
** FE1O1_S
GRAPHITE
Phase region boundary 7 at: -3.398E-01 -4.887E+01
** GAS
GRAPHITE
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++

Phase region boundary 8 at: -3.398E-01 -4.887E+01

 ** GAS
FE1O1_S
Calculated. 7 equilibria
Phase region boundary 9 at: -3.272E+00 -4.059E+01
** GAS
FE1O1_S
** MAGNETITE
Phase region boundary 10 at: -3.272E+00 -4.059E+01
FE1O1_S
** MAGNETITE
Calculated.. 150 equilibria
Terminating at axis limit.
Phase region boundary 11 at: -3.272E+00 -4.059E+01
GAS
** MAGNETITE
Calculated. 10 equilibria
Phase region boundary 12 at: -1.174E+01 -2.359E+01
GAS
** HEMATITE
** MAGNETITE
Phase region boundary 13 at: -1.174E+01 -2.359E+01
GAS
** HEMATITE
Calculated.. 168 equilibria
Terminating at axis limit.
Phase region boundary 14 at: -1.174E+01 -2.359E+01
** HEMATITE
MAGNETITE
Calculated.. 146 equilibria
Terminating at axis limit.
Phase region boundary 15 at: -4.633E+01 -1.409E+02
FE_S
** GRAPHITE
Calculated. 47 equilibria
Terminating at known equilibrium
Phase region boundary 16 at: -1.409E+02 -5.007E+01
** FE1O1_S
FE_S
Calculated.. 81 equilibria
Terminating at known equilibrium
Terminating at axis limit.
Phase region boundary 17 at: -1.409E+02 -5.007E+01
** FE1O1_S
FE_S
Calculated. 71 equilibria
Terminating at known equilibrium
*** BUFFER SAVED ON FILE: c:\jenkins\workspace\dev_pipeline\generate_console_examples\examples\tcex35\POT.POLY3
CPU time for mapping 7 seconds
POSTPROCESSOR VERSION 3.2
Setting automatic diagram axes

POST: s-s y n -80 10

POST: set-title example 35a
POST:
POST:
POST: SET_EXP_FILE_FORMAT 5
POST: MAKE c:\jenkins\workspace\dev_pipeline\generate_console_examples/unite/distribution\macroResult.exp Y
POST: SET_EXP_FILE_FORMAT 10
POST:
POST: plot
POST:
POST: set-inter
POST:
tcex36a

SYS:About

Thermo-Calc / DICTRA is software package for calculation of phase diagrams,

simulation of phase transformation kinetics and much more.

Copyright Foundation for Computational Thermodynamics,

Stockholm, Sweden

Software running on Windows 64-bit wordlength

Compiler: unknown compiler
License library version: 9.7.0.0036
Linked: Tue Oct 15 12:24:46 2024

SYS:SYS:MACRO
SYS: set-echo
SYS:
SYS: @@ Assessment. The use of the PARROT module
SYS:
SYS: @@ This is the setup file for Windows systems
SYS:
SYS: @@ First the elements and phases must be entered in G-E-S module
SYS: GO G
GIBBS ENERGY SYSTEM
15:25:14,589 [Thread-0] INFO JavaWrapper: *** Invoking Gibbs Energy System v6 ***
GES6: ENTER-ELEMENT A B
15:25:14,850 [Thread-0] INFO LicenseManager: Initializing user: [email protected]
15:25:14,863 [Thread-0] INFO LicenseController: Running License Spring in DEV environment.
15:25:15,987 [Thread-0] INFO LicenseManager: There is an activated standalone license for [email protected] for TC-
Application
THERMODYNAMIC DATABASE module
Database folder:
C:\jenkins\workspace\dev_pipeline\generate_console_examples\databases\data
Current database: Steels/Fe-Alloys v11.0

VA /- DEFINED
DICTRA_FCC_A1 REJECTED
GES6: AMEND-ELEMENT-DATA A BCC 20 0 0 1
GES6: AMEND-ELEMENT-DATA B BCC 50 0 0 1
GES6: ENTER-PHASE LIQUID L 1 A B; N N
GES6: ENTER-PHASE BCC,, 1 A B; N N
GES6: ENTER-PHASE FCC,, 1 A B; N N
GES6: ENTER-PHASE A2B,, 2 2 1 A; B; N N
CONSTITUENTS IN SUBLATTICE 1
CONSTITUENTS IN SUBLATTICE 2
GES6: @@ There is a miscibility gap in the bcc, this must be stated here
GES6: AMEND_PHASE BCC COMPOSITION_SETS 2 B
Creating a new composition set BCC#2
GES6: @@ We can also set the major constituent of the first composition set
GES6: AMEND_PHASE BCC MAJOR 1 A
GES6:
GES6: @@ The FCC phase is stable only for element B
GES6: AMEND_PHASE FCC MAJOR 1 B
GES6: @@ The parameters can be entered in the PARROT module
GES6: GO PAR
15:25:16,703 [Thread-0] INFO StandaloneLicenseController: Checking out license for: Thermo-Calc
PARROT VERSION 5.3

Global minimization used as test only

PARROT: ENTER-PARAMETER G(BCC,A) 500 0; 2000 N
G(BCC,A;0)-G(BCC,A;0)
PARROT: ENTER-PARAMETER G(BCC,B) 500 0; 2000 N
G(BCC,B;0)-G(BCC,B;0)
PARROT: ENTER-PARAMETER G(LIQUID,A) 500 14000-10*T; 2000 N
G(LIQUID,A;0)-G(BCC,A;0)
PARROT: ENTER-PARAMETER G(LIQUID,B) 500 18000-12*T; 2000 N
G(LIQUID,B;0)-G(BCC,B;0)
PARROT: ENTER-PARAMETER G(FCC,B) 500 3300-3*T; 2000 N
G(FCC,B;0)-G(BCC,B;0)
PARROT: ENTER-PARAMETER G(FCC,A) 500 408; 2000 N
G(FCC,A;0)-G(BCC,A;0)
PARROT: ENTER-PARAMETER G(A2B) 500 V1+V2*T+V3*T*LOG(T); 2000 N
G(A2B,A:B;0)- 2 G(BCC,A;0)-G(BCC,B;0)
PARROT: ENTER-PARAMETER G(LIQUID,A,B;0) 500 V11+V12*T; 2000 N
G(LIQUID,A,B;0)
PARROT: ENTER-PARAMETER G(LIQUID,A,B;1) 500 V13+V14*T; 2000 N
G(LIQUID,A,B;1)
PARROT: ENTER-PARAMETER G(BCC,A,B;0) 500 V15+V16*T; 2000 N
G(BCC,A,B;0)
PARROT: ENTER-PARAMETER G(BCC,A,B;1) 500 V17+V18*T; 2000 N
G(BCC,A,B;1)
PARROT: ENTER-PARAMETER G(FCC,A,B;0) 500 V19+V20*T; 2000 N
G(FCC,A,B;0)
PARROT: ENTER-PARAMETER G(FCC,A,B;1) 500 V21+V22*T; 2000 N
G(FCC,A,B;1)
PARROT:
PARROT: @@ Everything is saved to an unformatted work file by the Create command
PARROT: CREATE tcex36
PARROT:
PARROT:Hit RETURN to continue
PARROT:
PARROT: @@ The experimental data file is compiled to the work file.
PARROT: COMPILE tcex36 screen Y exp36
POP files may include graphics information using the
GRAPHICS_PLOT command. A file name for generating an ".exp" file must be given.
$
$ POP file for assessment example
$
$ Enter some constants used later.
ENTER_SYMBOL CONSTANT DX=0.02,P0=101325,DH=500,DT=10
$
$ Eutectic point at A rich side from ref #2.
$ T=1193 K, 40.8 w/o B in liquid, 13 w/o B in bcc.
$ In a binary system one must have four conditions if P is not fixed.
$ We obtain this by fixing the pressure and that three phases must be stable.
$ The amount of the fixed phases is irrelevant here
CREATE_NEW_EQUILIBRIUM 1,1
CHANGE_STATUS PHASE LIQUID,BCC,A2B=FIX 1
SET-CONDITION P=P0
EXPERIMENT T=1193:DT,W(LIQ,B)=.408:DX,W(BCC,B)=.13:DX
GRAPHICS 1 .408 1193 MS5
GRAPHICS 1 .13 1193 DS5
GRAPHICS 1 .555 1193 DS5
LABEL AINV
SET-ALT X(A2B,A)=.6666667
SET_ALL_START 1193 Y
Automatic start values will be set
$
$ Congrent melting temperature for A2B 1341 K.
$ We will include the enthalpy of transformation also and this
$ requires a function.
ENTER_SYMBOL FUNCTION HTR=HM(LIQUID)-HM(A2B);
$
$ Note how one specifies that this is a congruent transformation!
CREATE_NEW_EQUILIBRIUM 2,1
CHANGE_STATUS PHASE LIQ,A2B=FIX 1
SET-CONDITION P=P0,X(LIQ,B)-X(A2B,B)=0
EXPERIMENT T=1341:DT
EXPERIMENT HTR=3727:500
GRAPHICS 1 .555 1341 MS7
LABEL AINV
SET-ALT X(A)=.6666667
SET_ALL_START 1341 Y
Automatic start values will be set
$
$ Eutectic point at B rich side.
$ T=1049 K, 27 w/o A in liquid, 9.3 w/o A in bcc.
CREATE_NEW_EQUILIBRIUM 3,1
CHANGE_STATUS PHASE LIQ,BCC,A2B=FIX 1
SET-CONDITION P=P0
EXPERIMENT T=1049:DT,W(LIQ,A)=.27:DX,W(BCC,A)=.093:DX
SET-ALT X(A2B,A)=.66666667
GRAPHICS 1 .907 1049 MS5
GRAPHICS 1 .73 1049 DS5
GRAPHICS 1 .555 1049 DS5
LABEL AINV
SET_ALL_START 1049 Y
Automatic start values will be set
$
$ Peritectic point. T=1203 K, 19 w/o A in liquid, 6.9 w/o A in bcc,
$ 6.0 w/o A in fcc.
CREATE_NEW_EQUILIBRIUM 4,1
CHANGE_STATUS PHASE LIQ,BCC,FCC=FIX 1
SET-CONDITION P=P0
EXPERIMENT T=1203:DT,W(LIQ,A)=.19:DX,W(BCC,A)=.069:DX,W(FCC,A)=.06:DX
GRAPHICS 1 .81 1203 MS5
GRAPHICS 1 .931 1203 DS5
GRAPHICS 1 .94 1203 DS5
LABEL AINV
SET_ALL_START 1203 Y
Automatic start values will be set
$
$ Eutectoid transformation of A2B -> BCC1 + BCC2, from ref #3
$ T=726, 3.7 at/o B in A, 11.4 at/o A in B
$ Note that miscibility gaps are indicated by using # after the phase
$ name and then give an integer.
CREATE_NEW_EQUILIBRIUM 5,1
CHANGE_STATUS PHASE BCC#1,BCC#2,A2B=FIX 1
SET-CONDITION P=P0
EXPERIMENT T=726:DT,X(BCC#1,B)=.037:DX,X(BCC#2,A)=.114:DX
SET-ALT X(A2B,A)=.6666667
GRAPHICS 1 0.09 726 MS5
GRAPHICS 1 0.95 726 DS5
LABEL AINV
SET_ALL_START 726 Y
Automatic start values will be set
$
$ It is sometimes useful to decribe an invariant equilibria as
$ three tie-lines between each pair of phases at the same temperature.
$ In this case it helps to add a tie-line across the miscibility gap
$ at the invariant temperature.
CREATE_NEW_EQUILIBRIUM 6,1
CHANGE_STATUS PHASE BCC#1,BCC#2=FIX 1
SET-CONDITION P=P0 T=726
EXPERIMENT X(BCC#1,B)=.037:DX,X(BCC#2,A)=.114:DX
LABEL AINV
SET_ALL_START Y
Automatic start values will be set
$
$ From ref #4 the liquidus at the B rich end:
$ The table values are referenced inside the table_head using @<column>
TABLE_HEAD 10
CREATE_NEW_EQUILIBRIUM 0010,1
CHANGE_STATUS PHASE LIQ,FCC=FIX 1
SET-CONDITION T=1594,P=P0
EXPERIMENT W(LIQ,A)=0.02:DX
LABEL ALF
GRAPHICS 1 .98 1594 MS5
SET_ALL_START Y
Automatic start values will be set
CREATE_NEW_EQUILIBRIUM 0011,1
CHANGE_STATUS PHASE LIQ,FCC=FIX 1
SET-CONDITION T=1548,P=P0
EXPERIMENT W(LIQ,A)=0.042:DX
LABEL ALF
GRAPHICS 1 .958 1548 MS5
SET_ALL_START Y
Automatic start values will be set
CREATE_NEW_EQUILIBRIUM 0012,1
CHANGE_STATUS PHASE LIQ,FCC=FIX 1
SET-CONDITION T=1499,P=P0
EXPERIMENT W(LIQ,A)=0.065:DX
LABEL ALF
GRAPHICS 1 .935 1499 MS5
SET_ALL_START Y
Automatic start values will be set
CREATE_NEW_EQUILIBRIUM 0013,1
CHANGE_STATUS PHASE LIQ,FCC=FIX 1
SET-CONDITION T=1438,P=P0
EXPERIMENT W(LIQ,A)=0.093:DX
LABEL ALF
GRAPHICS 1 .907 1438 MS5
SET_ALL_START Y
Automatic start values will be set
$
$ From ref #5 we have the following tie-lines
TABLE_HEAD 20
CREATE_NEW_EQUILIBRIUM 0020,1
CHANGE_STATUS PHASE LIQ,FCC=FIX 1
SET-CONDITION T=1413,P=P0
EXPERIMENT W(LIQ,A)=.104:DX,W(FCC,A)=.038:DX
GRAPHICS 1 .896 1413 MS9
GRAPHICS 1 .962 1413 DS9
LABEL ATIE
SET_ALL_START Y
Automatic start values will be set
SET_START_VALUE Y(LIQ,A)=.104,Y(FCC,A)=.038
CREATE_NEW_EQUILIBRIUM 0021,1
CHANGE_STATUS PHASE LIQ,FCC=FIX 1
SET-CONDITION T=1337,P=P0
EXPERIMENT W(LIQ,A)=.136:DX,W(FCC,A)=.047:DX
GRAPHICS 1 .864 1337 MS9
GRAPHICS 1 .953 1337 DS9
LABEL ATIE
SET_ALL_START Y
Automatic start values will be set
SET_START_VALUE Y(LIQ,A)=.136,Y(FCC,A)=.047
CREATE_NEW_EQUILIBRIUM 0022,1
CHANGE_STATUS PHASE LIQ,FCC=FIX 1
SET-CONDITION T=1213,P=P0
EXPERIMENT W(LIQ,A)=.187:DX,W(FCC,A)=.059:DX
GRAPHICS 1 .813 1213 MS9
GRAPHICS 1 .941 1213 DS9
LABEL ATIE
SET_ALL_START Y
Automatic start values will be set
SET_START_VALUE Y(LIQ,A)=.187,Y(FCC,A)=.059
CREATE_NEW_EQUILIBRIUM 0023,1
CHANGE_STATUS PHASE LIQ,BCC=FIX 1
SET-CONDITION T=1100,P=P0
EXPERIMENT W(LIQ,A)=.245:DX,W(BCC,A)=.085:DX
GRAPHICS 1 .755 1100 MS9
GRAPHICS 1 .915 1100 DS9
LABEL ATIE
SET_ALL_START Y
Automatic start values will be set
SET_START_VALUE Y(LIQ,A)=.245,Y(BCC,A)=.085
$
$ Thermochemical data
$ Activities of B in liquid (reference state fcc) at 1573 K.
$ The command SET_REFERENCE_STATE is used for this as the default
$ reference state for B is BCC.
$
$ Note that we have set an uncertainity on the fraction (condition) also.
TABLE_HEAD 100
CREATE_NEW_EQUILIBRIUM 0100,1
CHANGE_STATUS PHASE LIQ=FIX 1
SET-CONDITION T=1573,P=P0,X(LIQ,B)=.90:DX
SET_REFERENCE_STATE B FCC,,,,
15:25:17,259 [Thread-0] INFO Database: Preparing system for use: UNKNOWN_1729005914450
15:25:18,303 [Thread-0] INFO Phase: Preparing phase for use: FCC
EXPERIMENT ACR(B)=.94:DX
GRAPHICS 3 .90 .94 MS1
LABEL AA
CREATE_NEW_EQUILIBRIUM 0101,1
CHANGE_STATUS PHASE LIQ=FIX 1
SET-CONDITION T=1573,P=P0,X(LIQ,B)=.80:DX
SET_REFERENCE_STATE B FCC,,,,
EXPERIMENT ACR(B)=.84:DX
GRAPHICS 3 .80 .84 MS1
LABEL AA
CREATE_NEW_EQUILIBRIUM 0102,1
CHANGE_STATUS PHASE LIQ=FIX 1
SET-CONDITION T=1573,P=P0,X(LIQ,B)=.70:DX
SET_REFERENCE_STATE B FCC,,,,
EXPERIMENT ACR(B)=.74:DX
GRAPHICS 3 .70 .74 MS1
LABEL AA
CREATE_NEW_EQUILIBRIUM 0103,1
CHANGE_STATUS PHASE LIQ=FIX 1
SET-CONDITION T=1573,P=P0,X(LIQ,B)=.60:DX
SET_REFERENCE_STATE B FCC,,,,
EXPERIMENT ACR(B)=.64:DX
GRAPHICS 3 .60 .64 MS1
LABEL AA
CREATE_NEW_EQUILIBRIUM 0104,1
CHANGE_STATUS PHASE LIQ=FIX 1
SET-CONDITION T=1573,P=P0,X(LIQ,B)=.50:DX
SET_REFERENCE_STATE B FCC,,,,
EXPERIMENT ACR(B)=.54:DX
GRAPHICS 3 .50 .54 MS1
LABEL AA
CREATE_NEW_EQUILIBRIUM 0105,1
CHANGE_STATUS PHASE LIQ=FIX 1
SET-CONDITION T=1573,P=P0,X(LIQ,B)=.40:DX
SET_REFERENCE_STATE B FCC,,,,
EXPERIMENT ACR(B)=.44:DX
GRAPHICS 3 .40 .44 MS1
LABEL AA
CREATE_NEW_EQUILIBRIUM 0106,1
CHANGE_STATUS PHASE LIQ=FIX 1
SET-CONDITION T=1573,P=P0,X(LIQ,B)=.30:DX
SET_REFERENCE_STATE B FCC,,,,
EXPERIMENT ACR(B)=.34:DX
GRAPHICS 3 .30 .34 MS1
LABEL AA
CREATE_NEW_EQUILIBRIUM 0107,1
CHANGE_STATUS PHASE LIQ=FIX 1
SET-CONDITION T=1573,P=P0,X(LIQ,B)=.20:DX
SET_REFERENCE_STATE B FCC,,,,
EXPERIMENT ACR(B)=.23:DX
GRAPHICS 3 .20 .23 MS1
LABEL AA
CREATE_NEW_EQUILIBRIUM 0108,1
CHANGE_STATUS PHASE LIQ=FIX 1
SET-CONDITION T=1573,P=P0,X(LIQ,B)=.10:DX
SET_REFERENCE_STATE B FCC,,,,
EXPERIMENT ACR(B)=.12:DX
GRAPHICS 3 .10 .12 MS1
 LABEL AA
$
$ Enthalpy of mixing at 1773 K (reference state: liquid)
TABLE_HEAD 110
CREATE_NEW_EQUILIBRIUM 0110,1
CHANGE_STATUS PHASE LIQ=FIX 1
SET-CONDITION T=1773,P=P0,X(LIQ,B)=.9
SET_REFERENCE_STATE A LIQ * 1E5
15:25:18,646 [Thread-0] INFO Phase: Preparing phase for use: LIQUID
SET_REFERENCE_STATE B LIQ * 1E5
EXPERIMENT HMR(LIQ)=-1964:DH
GRAPHICS 2 .9 -1964 MS2
LABEL AH
SET_ALL_START Y
Automatic start values will be set
CREATE_NEW_EQUILIBRIUM 0111,1
CHANGE_STATUS PHASE LIQ=FIX 1
SET-CONDITION T=1773,P=P0,X(LIQ,B)=.8
SET_REFERENCE_STATE A LIQ * 1E5
SET_REFERENCE_STATE B LIQ * 1E5
EXPERIMENT HMR(LIQ)=-3500:DH
GRAPHICS 2 .8 -3500 MS2
LABEL AH
SET_ALL_START Y
Automatic start values will be set
CREATE_NEW_EQUILIBRIUM 0112,1
CHANGE_STATUS PHASE LIQ=FIX 1
SET-CONDITION T=1773,P=P0,X(LIQ,B)=.7
SET_REFERENCE_STATE A LIQ * 1E5
SET_REFERENCE_STATE B LIQ * 1E5
EXPERIMENT HMR(LIQ)=-4588:DH
GRAPHICS 2 .7 -4588 MS2
LABEL AH
SET_ALL_START Y
Automatic start values will be set
CREATE_NEW_EQUILIBRIUM 0113,1
CHANGE_STATUS PHASE LIQ=FIX 1
SET-CONDITION T=1773,P=P0,X(LIQ,B)=.6
SET_REFERENCE_STATE A LIQ * 1E5
SET_REFERENCE_STATE B LIQ * 1E5
EXPERIMENT HMR(LIQ)=-5239:DH
GRAPHICS 2 .6 -5239 MS2
LABEL AH
SET_ALL_START Y
Automatic start values will be set
CREATE_NEW_EQUILIBRIUM 0114,1
CHANGE_STATUS PHASE LIQ=FIX 1
SET-CONDITION T=1773,P=P0,X(LIQ,B)=.5
SET_REFERENCE_STATE A LIQ * 1E5
SET_REFERENCE_STATE B LIQ * 1E5
EXPERIMENT HMR(LIQ)=-5454:DH
GRAPHICS 2 .5 -5454 MS2
LABEL AH
SET_ALL_START Y
Automatic start values will be set
CREATE_NEW_EQUILIBRIUM 0115,1
CHANGE_STATUS PHASE LIQ=FIX 1
SET-CONDITION T=1773,P=P0,X(LIQ,B)=.4
SET_REFERENCE_STATE A LIQ * 1E5
SET_REFERENCE_STATE B LIQ * 1E5
EXPERIMENT HMR(LIQ)=-5233:DH
GRAPHICS 2 .4 -5233 MS2
LABEL AH
SET_ALL_START Y
Automatic start values will be set
CREATE_NEW_EQUILIBRIUM 0116,1
CHANGE_STATUS PHASE LIQ=FIX 1
SET-CONDITION T=1773,P=P0,X(LIQ,B)=.3
SET_REFERENCE_STATE A LIQ * 1E5
SET_REFERENCE_STATE B LIQ * 1E5
EXPERIMENT HMR(LIQ)=-4575:DH
GRAPHICS 2 .3 -4575 MS2
LABEL AH
SET_ALL_START Y
Automatic start values will be set
CREATE_NEW_EQUILIBRIUM 0117,1
CHANGE_STATUS PHASE LIQ=FIX 1
SET-CONDITION T=1773,P=P0,X(LIQ,B)=.2
SET_REFERENCE_STATE A LIQ * 1E5
SET_REFERENCE_STATE B LIQ * 1E5
EXPERIMENT HMR(LIQ)=-3481:DH
GRAPHICS 2 .2 -3481 MS2
LABEL AH
SET_ALL_START Y
Automatic start values will be set
CREATE_NEW_EQUILIBRIUM 0118,1
CHANGE_STATUS PHASE LIQ=FIX 1
SET-CONDITION T=1773,P=P0,X(LIQ,B)=.1
SET_REFERENCE_STATE A LIQ * 1E5
SET_REFERENCE_STATE B LIQ * 1E5
EXPERIMENT HMR(LIQ)=-1950:DH
GRAPHICS 2 .1 -1950 MS2
LABEL AH
SET_ALL_START Y
Automatic start values will be set
$
$ Heat of melting for the compound. T=1341. H(liq)-H(A2B)=3727 J/mol.
$ This datum has already been used.
$
$ Do not forget the following line!
SAVE_WORKSPACES
PARROT:
PARROT: @@
PARROT: @@ Next file shows how to choose a rough start guess of the coefficients
PARROT: @@ and run the actual assessment. The values below are the final result.
PARROT: @@ S-O-V 1 20450,,,,,,
PARROT: @@ S-O-V 2 -30.386,,,,,,,
PARROT: @@ S-O-V 3 0.131,,,,,,
PARROT: @@ S-O-V 11 -21817,,,,,
PARROT: @@ S-O-V 12 15.34,,,,,,,,
PARROT: @@ S-O-V 15 24212,,,,,,
PARROT: @@ S-O-V 16 -8.328,,,,,,,,
PARROT: @@ S-O-V 17 3105,,,,,,
PARROT: @@ S-O-V 19 22030,,,,,,
PARROT: @@ S-O-V 20 -6.981,,,,,,,,
PARROT: @@ Save the start guess on the work file
PARROT: s-o-v 1 0
PARROT: s-o-v 2 0
PARROT: s-o-v 11 0
PARROT: s-o-v 12 0
PARROT: s-o-v 15 0
PARROT: s-o-v 16 0
PARROT: s-o-v 17 0
PARROT: s-o-v 19 0
PARROT: s-o-v 20 0
PARROT:
PARROT: save
PARROT: @@ Now execute tcex36b.TCM to continue the assessment example
PARROT:Hit RETURN to continue
PARROT: mac tcex36b.TCM
PARROT: s-s-f tcex36
PARROT: @@ List parameters to be optimized, all zero initially
PARROT: l-a-v
OUTPUT TO SCREEN OR FILE /SCREEN/:

== OPTIMIZING VARIABLES ==
AVAILABLE VARIABLES ARE V1 TO V00
VAR. VALUE START VALUE SCALING FACTOR REL.STAND.DEV
V1 0.00000000E+00 0.00000000E+00 1.00000000E+03 0.00000000E+00
V2 0.00000000E+00 0.00000000E+00 1.00000000E+03 0.00000000E+00
V11 0.00000000E+00 0.00000000E+00 1.00000000E+03 0.00000000E+00
V12 0.00000000E+00 0.00000000E+00 1.00000000E+03 0.00000000E+00
V15 0.00000000E+00 0.00000000E+00 1.00000000E+03 0.00000000E+00
V16 0.00000000E+00 0.00000000E+00 1.00000000E+03 0.00000000E+00
V17 0.00000000E+00 0.00000000E+00 1.00000000E+03 0.00000000E+00
V19 0.00000000E+00 0.00000000E+00 1.00000000E+03 0.00000000E+00
V20 0.00000000E+00 0.00000000E+00 1.00000000E+03 0.00000000E+00
NUMBER OF OPTIMIZING VARIABLES : 9
ALL OTHER VARIABLES ARE FIX WITH THE VALUE ZERO
PARROT: @@ Set alt mode to start
PARROT: s-alt Y
PARROT: @@ Check if all equilibria can be calculated
PARROT: ed
ED_EXP: read 1
ED_EXP: c-a
Eq Lab Iter Weight Temp Exp Fix phases or comments
15:25:19,116 [Thread-0] INFO Phase: Preparing phase for use: A2B
15:25:19,393 [Thread-0] INFO Phase: Preparing phase for use: BCC
1 AINV *alt* 1.0 1193.0 LIQUID A2B BCC
2 AINV *alt* 1.0 1341.0 LIQUID A2B
3 AINV *alt* 1.0 1049.0 LIQUID A2B BCC
4 AINV *alt* 1.0 1203.0 LIQUID BCC FCC
5 AINV *alt* 1.0 726.0 A2B BCC BCC#2
6 AINV *alt* 1.0 726.0 BCC BCC#2
Failed using alternate for FCC#1 setting weight to zero
10 ALF *alt* 1.0 1594.0 LIQUID FCC
Failed using alternate for FCC#1 setting weight to zero
11 ALF *alt* 1.0 1548.0 LIQUID FCC
Failed using alternate for FCC#1 setting weight to zero
12 ALF *alt* 1.0 1499.0 LIQUID FCC
Failed using alternate for FCC#1 setting weight to zero
13 ALF *alt* 1.0 1438.0 LIQUID FCC
20 ATIE *alt* 1.0 1413.0 LIQUID FCC
21 ATIE *alt* 1.0 1337.0 LIQUID FCC
22 ATIE *alt* 1.0 1213.0 LIQUID FCC
23 ATIE *alt* 1.0 1100.0 LIQUID BCC
100 AA 5 1. 1573.0 LIQUID
101 AA 4 1. 1573.0 LIQUID
102 AA 2 1. 1573.0 LIQUID
103 AA 3 1. 1573.0 LIQUID
104 AA 4 1. 1573.0 LIQUID
105 AA 6 1. 1573.0 LIQUID
106 AA 8 1. 1573.0 LIQUID
107 AA 9 1. 1573.0 LIQUID
108 AA 11 1. 1573.0 LIQUID
110 AH 8 1. 1773.0 LIQUID
111 AH 6 1. 1773.0 LIQUID
112 AH 5 1. 1773.0 LIQUID
113 AH 3 1. 1773.0 LIQUID
114 AH 2 1. 1773.0 LIQUID
115 AH 3 1. 1773.0 LIQUID
116 AH 5 1. 1773.0 LIQUID
117 AH 7 1. 1773.0 LIQUID
118 AH 8 1. 1773.0 LIQUID
Number of alternate equilibria 14
ED_EXP: @@ Equilibra with label ALF cannot use alt mode
ED_EXP: s-we 0 alf
Changed weight on 4 equilibria.
ED_EXP: c-a
Eq Lab Iter Weight Temp Exp Fix phases or comments
118 AH 2 1. 1773.0 LIQUID
ED_EXP: save
ED_EXP: @@ Save changes of weights before leaving the editor
ED_EXP: ba
PARROT: @@ Optimize zero times as a check
PARROT: opt 0
Alternate calculation is on
Use 47 experiments, maximum is 2000
Use 1082 real workspace, maximum is 50000
PARROT: l-r C SCREEN

===================================================
OUTPUT FROM P A R R O T. DATE 2024.10.15 15:25:19

*** SUCCESSFUL OPTIMIZATION. ***

NUMBER OF ITERATIONS: 0

== OPTIMIZING CONDITIONS ==
 RELATIVE STANDARD DEVIATIONS FOR EXPERIMENTS: N
MINIMUM SAVE ON FILE: Y
ERROR FOR INEQUALITIES = 1.00000000E+00
RELATIVE STEP FOR CALCULATION OF DERIVATIVES = 1.00000000E-04
ARGUMENTS FOR SUBROUTINE VA05AD (HSL)
MAXFUN = 0 DMAX = 1.00000000E+02 H = 1.00000000E-04
ACC = (INITIAL SUM OF SQUARES) * 1.00000000E-03

== OPTIMIZING VARIABLES ==
AVAILABLE VARIABLES ARE V1 TO V00
VAR. VALUE START VALUE SCALING FACTOR REL.STAND.DEV
V1 0.00000000E+00 0.00000000E+00 1.00000000E+03 0.00000000E+00
V2 0.00000000E+00 0.00000000E+00 1.00000000E+03 0.00000000E+00
V11 0.00000000E+00 0.00000000E+00 1.00000000E+03 0.00000000E+00
V12 0.00000000E+00 0.00000000E+00 1.00000000E+03 0.00000000E+00
V15 0.00000000E+00 0.00000000E+00 1.00000000E+03 0.00000000E+00
V16 0.00000000E+00 0.00000000E+00 1.00000000E+03 0.00000000E+00
V17 0.00000000E+00 0.00000000E+00 1.00000000E+03 0.00000000E+00
V19 0.00000000E+00 0.00000000E+00 1.00000000E+03 0.00000000E+00
V20 0.00000000E+00 0.00000000E+00 1.00000000E+03 0.00000000E+00
NUMBER OF OPTIMIZING VARIABLES : 9
ALL OTHER VARIABLES ARE FIX WITH THE VALUE ZERO
THE SUM OF SQUARES HAS CHANGED FROM 0.00000000E+00 TO 1.22023362E+03
DEGREES OF FREEDOM 38. REDUCED SUM OF SQUARES 3.21114110E+01
Number of alternate equilibria 10
SYMBOL STATUS VALUE/FUNCTION
FUNCTION R 298.15 8.31451000000000 ; 6000 N REF0 !
2 RTLNP 20000000 +R*T*LN(1E-05*P)
LIQUID:L (A,B)1.0
- This phase is a liquid

==== [A] ====

G(LIQUID,A;0) 500 +14000-10*T; 2000 N

==== [B] ====

G(LIQUID,B;0) 500 +18000-12*T; 2000 N

==== [A, B] ====

L(LIQUID,A,B;0) 500 +V11+V12*T; 2000 N
L(LIQUID,A,B;1) 500 +V13+V14*T; 2000 N

$ ====== BLOCK NUMBER 1

DEFINED CONSTANTS
DX=2E-2, P0=101325, DH=500, DT=10
DEFINED FUNCTIONS AND VARIABLES%
HTR=HM(LIQUID)-HM(A2B)
1 Alternate equilibrium calc 1.81
2 Alternate equilibrium calc 0.39
2 HTR=3727 1.5333E+04 5.00E+02 1.1606E+04 23.21 *
3 Alternate equilibrium calc 1.32
4 Alternate equilibrium calc 1.56
5 Alternate equilibrium calc 4.14
6 Alternate equilibrium calc 3.83
20 Alternate equilibrium calc 0.87
21 Alternate equilibrium calc 0.97
22 Alternate equilibrium calc 1.14
23 Alternate equilibrium calc 1.20
100 ACR(B)=0.94 0.9382 2.89E-02 -1.8474E-03 -6.3948E-02
101 ACR(B)=0.84 0.8339 2.89E-02 -6.0866E-03 -0.2107
102 ACR(B)=0.74 0.7297 2.89E-02 -1.0326E-02 -0.3574
103 ACR(B)=0.64 0.6254 2.89E-02 -1.4565E-02 -0.5042
104 ACR(B)=0.54 0.5212 2.89E-02 -1.8804E-02 -0.6509
105 ACR(B)=0.44 0.4170 2.89E-02 -2.3043E-02 -0.7976
106 ACR(B)=0.34 0.3127 2.89E-02 -2.7282E-02 -0.9444
107 ACR(B)=0.23 0.2085 2.89E-02 -2.1522E-02 -0.7450
108 ACR(B)=0.12 0.1042 2.89E-02 -1.5761E-02 -0.5455
110 HMR(LIQUID)=-1964 0.000 5.00E+02 1964. 3.928
111 HMR(LIQUID)=-3500 3.6380E-12 5.00E+02 3500. 7.000 *
112 HMR(LIQUID)=-4588 3.6380E-12 5.00E+02 4588. 9.176 *
113 HMR(LIQUID)=-5239 0.000 5.00E+02 5239. 10.48 *
114 HMR(LIQUID)=-5454 1.8190E-12 5.00E+02 5454. 10.91 *
115 HMR(LIQUID)=-5233 5.4570E-12 5.00E+02 5233. 10.47 *
116 HMR(LIQUID)=-4575 3.6380E-12 5.00E+02 4575. 9.150 *
117 HMR(LIQUID)=-3481 -3.6380E-12 5.00E+02 3481. 6.962 *
118 HMR(LIQUID)=-1950 0.000 5.00E+02 1950. 3.900

PARROT:
PARROT:Hit RETURN to continue
PARROT: @@ Note only one error from alternate calculations.
PARROT: @@ This error represents the difference in chemical
PARROT: @@ potentials of the phases.
PARROT: @@ Experiments with just one phase is calculated as normal.
PARROT: @@ Next command supresses the listing of parameters.
PARROT: s-o-l 1 Y Y N n N
PARROT: l-r C SCREEN

===================================================
OUTPUT FROM P A R R O T. DATE 2024.10.15 15:25:20

*** SUCCESSFUL OPTIMIZATION. ***

NUMBER OF ITERATIONS: 0

== OPTIMIZING CONDITIONS ==
 RELATIVE STANDARD DEVIATIONS FOR EXPERIMENTS: N
MINIMUM SAVE ON FILE: Y
ERROR FOR INEQUALITIES = 1.00000000E+00
RELATIVE STEP FOR CALCULATION OF DERIVATIVES = 1.00000000E-04
ARGUMENTS FOR SUBROUTINE VA05AD (HSL)
MAXFUN = 0 DMAX = 1.00000000E+02 H = 1.00000000E-04
ACC = (INITIAL SUM OF SQUARES) * 1.00000000E-03

== OPTIMIZING VARIABLES ==
AVAILABLE VARIABLES ARE V1 TO V00
VAR. VALUE START VALUE SCALING FACTOR REL.STAND.DEV
V1 0.00000000E+00 0.00000000E+00 1.00000000E+03 0.00000000E+00
V2 0.00000000E+00 0.00000000E+00 1.00000000E+03 0.00000000E+00
V11 0.00000000E+00 0.00000000E+00 1.00000000E+03 0.00000000E+00
V12 0.00000000E+00 0.00000000E+00 1.00000000E+03 0.00000000E+00
V15 0.00000000E+00 0.00000000E+00 1.00000000E+03 0.00000000E+00
V16 0.00000000E+00 0.00000000E+00 1.00000000E+03 0.00000000E+00
V17 0.00000000E+00 0.00000000E+00 1.00000000E+03 0.00000000E+00
V19 0.00000000E+00 0.00000000E+00 1.00000000E+03 0.00000000E+00
V20 0.00000000E+00 0.00000000E+00 1.00000000E+03 0.00000000E+00
NUMBER OF OPTIMIZING VARIABLES : 9
ALL OTHER VARIABLES ARE FIX WITH THE VALUE ZERO
THE SUM OF SQUARES HAS CHANGED FROM 0.00000000E+00 TO 1.22023362E+03
DEGREES OF FREEDOM 38. REDUCED SUM OF SQUARES 3.21114110E+01
Number of alternate equilibria 10

$ ====== BLOCK NUMBER 1

DEFINED CONSTANTS
DX=2E-2, P0=101325, DH=500, DT=10
DEFINED FUNCTIONS AND VARIABLES%
HTR=HM(LIQUID)-HM(A2B)
1 Alternate equilibrium calc 1.81
2 Alternate equilibrium calc 0.39
2 HTR=3727 1.5333E+04 5.00E+02 1.1606E+04 23.21 *
3 Alternate equilibrium calc 1.32
4 Alternate equilibrium calc 1.56
5 Alternate equilibrium calc 4.14
6 Alternate equilibrium calc 3.83
20 Alternate equilibrium calc 0.87
21 Alternate equilibrium calc 0.97
22 Alternate equilibrium calc 1.14
23 Alternate equilibrium calc 1.20
100 ACR(B)=0.94 0.9382 2.89E-02 -1.8474E-03 -6.3948E-02
101 ACR(B)=0.84 0.8339 2.89E-02 -6.0866E-03 -0.2107
102 ACR(B)=0.74 0.7297 2.89E-02 -1.0326E-02 -0.3574
103 ACR(B)=0.64 0.6254 2.89E-02 -1.4565E-02 -0.5042
104 ACR(B)=0.54 0.5212 2.89E-02 -1.8804E-02 -0.6509
105 ACR(B)=0.44 0.4170 2.89E-02 -2.3043E-02 -0.7976
106 ACR(B)=0.34 0.3127 2.89E-02 -2.7282E-02 -0.9444
107 ACR(B)=0.23 0.2085 2.89E-02 -2.1522E-02 -0.7450
108 ACR(B)=0.12 0.1042 2.89E-02 -1.5761E-02 -0.5455
110 HMR(LIQUID)=-1964 0.000 5.00E+02 1964. 3.928
111 HMR(LIQUID)=-3500 3.6380E-12 5.00E+02 3500. 7.000 *
112 HMR(LIQUID)=-4588 3.6380E-12 5.00E+02 4588. 9.176 *
113 HMR(LIQUID)=-5239 0.000 5.00E+02 5239. 10.48 *
114 HMR(LIQUID)=-5454 1.8190E-12 5.00E+02 5454. 10.91 *
115 HMR(LIQUID)=-5233 5.4570E-12 5.00E+02 5233. 10.47 *
116 HMR(LIQUID)=-4575 3.6380E-12 5.00E+02 4575. 9.150 *
117 HMR(LIQUID)=-3481 -3.6380E-12 5.00E+02 3481. 6.962 *
118 HMR(LIQUID)=-1950 0.000 5.00E+02 1950. 3.900

PARROT:
PARROT: @@ Now optimize
PARROT: opt 30
Alternate calculation is on
Use 47 experiments, maximum is 2000
Use 1082 real workspace, maximum is 50000
The following output is provided by subroutine VA05A

AT THE 0 TH ITERATION WE HAVE THE SUM OF SQUARES 1.22023362E+03

1 0.0000E+00 2 0.0000E+00 3 0.0000E+00 4 0.0000E+00 5 0.0000E+00
6 0.0000E+00 7 0.0000E+00 8 0.0000E+00 9 0.0000E+00
AT THE 1 ST ITERATION WE HAVE THE SUM OF SQUARES 1.22023056E+03
1 1.0000E-04 2 0.0000E+00 3 0.0000E+00 4 0.0000E+00 5 0.0000E+00
6 0.0000E+00 7 0.0000E+00 8 0.0000E+00 9 0.0000E+00
AT THE 2 ND ITERATION WE HAVE THE SUM OF SQUARES 1.22026107E+03
1 1.0000E-04 2 1.0000E-04 3 0.0000E+00 4 0.0000E+00 5 0.0000E+00
6 0.0000E+00 7 0.0000E+00 8 0.0000E+00 9 0.0000E+00
AT THE 3 RD ITERATION WE HAVE THE SUM OF SQUARES 1.22023821E+03
1 1.0000E-04 2 0.0000E+00 3 1.0000E-04 4 0.0000E+00 5 0.0000E+00
6 0.0000E+00 7 0.0000E+00 8 0.0000E+00 9 0.0000E+00
AT THE 4 TH ITERATION WE HAVE THE SUM OF SQUARES 1.21985896E+03
1 1.0000E-04 2 0.0000E+00 3 0.0000E+00 4 1.0000E-04 5 0.0000E+00
6 0.0000E+00 7 0.0000E+00 8 0.0000E+00 9 0.0000E+00
AT THE 5 TH ITERATION WE HAVE THE SUM OF SQUARES 1.21985855E+03
1 1.0000E-04 2 0.0000E+00 3 0.0000E+00 4 1.0000E-04 5 1.0000E-04
6 0.0000E+00 7 0.0000E+00 8 0.0000E+00 9 0.0000E+00
AT THE 6 TH ITERATION WE HAVE THE SUM OF SQUARES 1.21952877E+03
1 1.0000E-04 2 0.0000E+00 3 0.0000E+00 4 1.0000E-04 5 1.0000E-04
6 1.0000E-04 7 0.0000E+00 8 0.0000E+00 9 0.0000E+00
AT THE 7 TH ITERATION WE HAVE THE SUM OF SQUARES 1.21952862E+03
1 1.0000E-04 2 0.0000E+00 3 0.0000E+00 4 1.0000E-04 5 1.0000E-04
6 1.0000E-04 7 1.0000E-04 8 0.0000E+00 9 0.0000E+00
AT THE 8 TH ITERATION WE HAVE THE SUM OF SQUARES 1.21952856E+03
1 1.0000E-04 2 0.0000E+00 3 0.0000E+00 4 1.0000E-04 5 1.0000E-04
6 1.0000E-04 7 1.0000E-04 8 1.0000E-04 9 0.0000E+00
 AT THE 9 TH ITERATION WE HAVE THE SUM OF SQUARES 1.21945175E+03
1 1.0000E-04 2 0.0000E+00 3 0.0000E+00 4 1.0000E-04 5 1.0000E-04
6 1.0000E-04 7 1.0000E-04 8 1.0000E-04 9 1.0000E-04
AT THE 10 TH ITERATION WE HAVE THE SUM OF SQUARES 1.21347918E+03
1 1.1575E-04 2 -1.5562E-04 3 -3.9485E-05 4 1.9219E-03 5 1.0209E-04
6 1.7933E-03 7 1.0073E-04 8 1.0031E-04 9 4.9349E-04
AT THE 11 TH ITERATION WE HAVE THE SUM OF SQUARES 1.20857820E+03
1 5.7604E-04 2 -2.8000E-04 3 -5.5554E-04 4 2.9761E-04 5 1.0310E-03
6 3.2119E-03 7 1.5940E-04 8 5.6558E-04 9 8.6813E-04
AT THE 12 TH ITERATION WE HAVE THE SUM OF SQUARES 1.20419111E+03
1 1.7516E-03 2 -4.0933E-04 3 -1.8427E-03 4 1.7341E-03 5 1.9072E-03
6 4.5182E-03 7 3.6464E-04 8 -3.6442E-03 9 1.2034E-03
AT THE 13 TH ITERATION WE HAVE THE SUM OF SQUARES 1.20018978E+03
1 4.9648E-03 2 -5.3990E-04 3 -5.3422E-03 4 4.2170E-04 5 1.3347E-03
6 5.8647E-03 7 1.0916E-03 8 -1.0101E-02 9 1.5910E-03
AT THE 14 TH ITERATION WE HAVE THE SUM OF SQUARES 1.19656103E+03
1 8.7053E-03 2 -6.5937E-04 3 -9.4047E-03 4 1.6713E-03 5 2.0974E-03
6 6.9625E-03 7 1.8270E-03 8 -2.5618E-02 9 1.9085E-03
AT THE 15 TH ITERATION WE HAVE THE SUM OF SQUARES 1.19290094E+03
1 1.6702E-02 2 -7.8966E-04 3 -1.8062E-02 4 5.3932E-04 5 2.8046E-03
6 8.1461E-03 7 3.5323E-03 8 -5.6536E-02 9 2.2985E-03
AT THE 16 TH ITERATION WE HAVE THE SUM OF SQUARES 1.18895830E+03
1 2.9858E-02 2 -9.1157E-04 3 -3.2288E-02 4 1.6316E-03 5 6.0823E-03
6 9.0741E-03 7 6.1592E-03 8 -1.1985E-01 9 2.6324E-03
AT THE 17 TH ITERATION WE HAVE THE SUM OF SQUARES 1.18371837E+03
1 5.7117E-02 2 -1.0621E-03 3 -6.1738E-02 4 6.6639E-04 5 1.1595E-02
6 1.0112E-02 7 1.1749E-02 8 -2.4612E-01 9 3.0842E-03
AT THE 18 TH ITERATION WE HAVE THE SUM OF SQUARES 1.17576312E+03
1 1.0981E-01 2 -1.2302E-03 3 -1.1865E-01 4 1.6444E-03 5 2.3333E-02
6 1.0904E-02 7 2.2419E-02 8 -4.9950E-01 9 3.5580E-03
AT THE 19 TH ITERATION WE HAVE THE SUM OF SQUARES 1.17580512E+03
1 1.0990E-01 2 -1.2331E-03 3 -1.1866E-01 4 1.6767E-03 5 2.3329E-02
6 1.0908E-02 7 2.2420E-02 8 -4.9948E-01 9 3.5631E-03
AT THE 20 TH ITERATION WE HAVE THE SUM OF SQUARES 1.17576902E+03
1 1.0981E-01 2 -1.1307E-03 3 -1.1865E-01 4 1.6454E-03 5 2.3333E-02
6 1.0913E-02 7 2.2419E-02 8 -4.9950E-01 9 3.5581E-03
AT THE 21 TH ITERATION WE HAVE THE SUM OF SQUARES 1.17573283E+03
1 1.0983E-01 2 -1.2301E-03 3 -1.1856E-01 4 1.6164E-03 5 2.3336E-02
6 1.0901E-02 7 2.2419E-02 8 -4.9952E-01 9 3.5536E-03
AT THE 22 TH ITERATION WE HAVE THE SUM OF SQUARES 1.15839218E+03
1 2.4518E-01 2 -1.5171E-03 3 -2.6482E-01 4 8.9861E-04 5 8.1369E-02
6 1.1834E-02 7 4.7658E-02 8 -9.8754E-01 9 4.3315E-03
AT THE 23 TH ITERATION WE HAVE THE SUM OF SQUARES 1.15852299E+03
1 2.4519E-01 2 -1.5109E-03 3 -2.6483E-01 4 8.8627E-04 5 8.1438E-02
6 1.1766E-02 7 4.7658E-02 8 -9.8753E-01 9 4.3220E-03
AT THE 24 TH ITERATION WE HAVE THE SUM OF SQUARES 1.12429813E+03
1 5.3084E-01 2 -1.9804E-03 3 -5.7319E-01 4 1.9224E-03 5 3.5638E-01
6 1.2271E-02 7 9.3910E-02 8 -1.9219E+00 9 5.3987E-03
AT THE 25 TH ITERATION WE HAVE THE SUM OF SQUARES 1.12430373E+03
1 5.3084E-01 2 -1.9806E-03 3 -5.7319E-01 4 1.9278E-03 5 3.5639E-01
6 1.2272E-02 7 9.4010E-02 8 -1.9219E+00 9 5.3997E-03
AT THE 26 TH ITERATION WE HAVE THE SUM OF SQUARES 1.05801740E+03
1 1.1108E+00 2 -2.8497E-03 3 -1.1990E+00 4 1.6568E-03 5 1.0413E+00
6 1.2349E-02 7 1.7987E-01 8 -3.7400E+00 9 7.2585E-03
AT THE 27 TH ITERATION WE HAVE THE SUM OF SQUARES 1.05799590E+03
1 1.1108E+00 2 -2.8479E-03 3 -1.1990E+00 4 1.6562E-03 5 1.0413E+00
6 1.2329E-02 7 1.7987E-01 8 -3.7401E+00 9 7.3562E-03
AT THE 28 TH ITERATION WE HAVE THE SUM OF SQUARES 9.32316140E+02
1 2.2754E+00 2 -4.5180E-03 3 -2.4557E+00 4 3.1330E-03 5 2.5155E+00
6 1.1608E-02 7 3.4709E-01 8 -7.3322E+00 9 1.0723E-02
AT THE 29 TH ITERATION WE HAVE THE SUM OF SQUARES 9.32175299E+02
1 2.2754E+00 2 -4.5239E-03 3 -2.4557E+00 4 3.0908E-03 5 2.5156E+00
6 1.1674E-02 7 3.4709E-01 8 -7.3322E+00 9 1.0740E-02
AT THE 30 TH ITERATION WE HAVE THE SUM OF SQUARES 9.32266241E+02
1 2.2754E+00 2 -4.5260E-03 3 -2.4557E+00 4 3.1696E-03 5 2.5156E+00
6 1.1696E-02 7 3.4708E-01 8 -7.3322E+00 9 1.0745E-02
*** ERROR RETURN FROM VA05A BECAUSE THERE HAVE BEEN 30 CALLS OF CALFUN
THE FINAL SOLUTION CALCULATED BY VA05A REQUIRED 30 iterations
1 2.2754E+00 2 -4.5239E-03 3 -2.4557E+00 4 3.0908E-03 5 2.5156E+00
6 1.1674E-02 7 3.4709E-01 8 -7.3322E+00 9 1.0740E-02
1 2.7586E-01 2 2.7586E-01 3 -2.3479E-02 4 -2.9092E-01 5 -1.4825E-01
6 -2.4894E-01 7 2.0604E+01 8 1.1427E-01 9 1.1427E-01 10 -2.1551E-01
11 -1.4793E-01 12 6.1401E-02 13 -4.3625E-02 14 -7.7890E-01 15 -8.0449E-02
16 4.8856E-01 17 4.8856E-01 18 -7.3181E-01 19 1.4636E+00 20 -7.3181E-01
21 1.4636E+00 22 -4.1620E-01 23 -1.1022E-02 24 -5.4162E-01 25 -2.8760E-02
26 -7.6572E-01 27 -7.3156E-02 28 -1.2544E-01 29 -1.0373E-01 30 -4.2178E-03
31 2.5901E-03 32 6.6371E-02 33 1.4719E-01 34 2.0341E-01 35 1.9322E-01
36 7.6392E-02 37 1.5206E-01 38 3.2167E-02 39 3.4860E+00 40 6.2142E+00
41 8.1446E+00 42 9.2993E+00 43 9.6801E+00 44 9.2873E+00 45 8.1186E+00
46 6.1762E+00 47 3.4580E+00
THE SUM OF SQUARES IS 9.32175299E+02
PARROT: cont 30
Alternate calculation is on
Use 47 experiments, maximum is 2000
Use 1082 real workspace, maximum is 50000
The following output is provided by subroutine VA05A
Optimization continuing with same Jacobian

AT THE 0 TH ITERATION WE HAVE THE SUM OF SQUARES 6.42380304E+02

 1 5.3285E+00 2 -8.7738E-03 3 -5.7408E+00 4 4.7675E-03 5 5.1386E+00
6 9.8927E-03 7 8.7845E-01 8 -1.4032E+01 9 1.6957E-02
AT THE 1 ST ITERATION WE HAVE THE SUM OF SQUARES 3.93290390E+02
1 8.5797E+00 2 -1.3317E-02 3 -9.2391E+00 4 7.4937E-03 5 8.0040E+00
6 7.9956E-03 7 1.4404E+00 8 -2.1386E+01 9 2.3783E-02
AT THE 2 ND ITERATION WE HAVE THE SUM OF SQUARES 2.09584735E+02
1 1.1739E+01 2 -1.7636E-02 3 -1.2638E+01 4 9.3817E-03 5 1.0889E+01
6 5.4398E-03 7 1.9808E+00 8 -2.8820E+01 9 3.0390E-02
AT THE 3 RD ITERATION WE HAVE THE SUM OF SQUARES 1.80934285E+01
1 1.7814E+01 2 -2.5899E-02 3 -1.9174E+01 4 1.3734E-02 5 1.6703E+01
6 -6.1005E-06 7 3.0058E+00 8 -4.3892E+01 9 4.3587E-02
AT THE 4 TH ITERATION WE HAVE THE SUM OF SQUARES 9.80054903E-01
1 2.0269E+01 2 -2.9190E-02 3 -2.1813E+01 4 1.5556E-02 5 1.9856E+01
6 -3.2629E-03 7 3.3757E+00 8 -5.2038E+01 9 5.0440E-02
THE FINAL SOLUTION CALCULATED BY VA05A REQUIRED 4 iterations
1 2.0269E+01 2 -2.9190E-02 3 -2.1813E+01 4 1.5556E-02 5 1.9856E+01
6 -3.2629E-03 7 3.3757E+00 8 -5.2038E+01 9 5.0440E-02
1 -1.6297E-03 2 -1.6297E-03 3 1.8276E-04 4 1.5453E-01 5 1.3483E-01
6 -1.3372E-01 7 5.3418E-03 8 -1.9205E-03 9 -1.9205E-03 10 5.9901E-02
11 -5.3042E-03 12 1.0919E-01 13 -3.1490E-03 14 -3.7871E-01 15 -1.5089E-02
16 2.6187E-02 17 2.6187E-02 18 -1.0465E-01 19 6.6481E-02 20 -1.0465E-01
21 6.6481E-02 22 4.7595E-01 23 4.3175E-03 24 1.7990E-01 25 -3.8161E-04
26 -3.4080E-01 27 -1.0881E-02 28 7.4579E-02 29 -2.7851E-03 30 2.1226E-03
31 2.5569E-02 32 1.1253E-01 33 2.1861E-01 34 2.9732E-01 35 3.0190E-01
36 1.8750E-01 37 2.4842E-01 38 9.3002E-02 39 1.7059E-03 40 1.9922E-02
41 1.4647E-02 42 7.8823E-03 43 1.6274E-03 44 -4.1177E-03 45 -1.1353E-02
46 -1.8078E-02 47 -2.6294E-02
THE SUM OF SQUARES IS 9.80054903E-01
PARROT: l-r C SCREEN

===================================================
OUTPUT FROM P A R R O T. DATE 2024.10.15 15:25:20

*** OPTIMIZATION ERROR. TOO MANY ITERATIONS ***

NUMBER OF ITERATIONS: 5

== OPTIMIZING CONDITIONS ==
RELATIVE STANDARD DEVIATIONS FOR EXPERIMENTS: N
MINIMUM SAVE ON FILE: Y
ERROR FOR INEQUALITIES = 1.00000000E+00
RELATIVE STEP FOR CALCULATION OF DERIVATIVES = 1.00000000E-04
ARGUMENTS FOR SUBROUTINE VA05AD (HSL)
MAXFUN = 30 DMAX = 1.00000000E+02 H = 1.00000000E-04
ACC = (INITIAL SUM OF SQUARES) * 1.00000000E-03

== OPTIMIZING VARIABLES ==
AVAILABLE VARIABLES ARE V1 TO V00
VAR. VALUE START VALUE SCALING FACTOR REL.STAND.DEV
V1 2.02691574E+04 0.00000000E+00 1.00000000E+03 1.60588758E+00
V2 -2.91902485E+01 0.00000000E+00 1.00000000E+03 1.00991504E-02
V11 -2.18127452E+04 0.00000000E+00 1.00000000E+03 8.65821610E-01
V12 1.55559536E+01 0.00000000E+00 1.00000000E+03 2.63408156E-03
V15 1.98563394E+04 0.00000000E+00 1.00000000E+03 1.43532320E+01
V16 -3.26289178E+00 0.00000000E+00 1.00000000E+03 1.71198676E-02
V17 3.37569369E+03 0.00000000E+00 1.00000000E+03 4.53503074E+00
V19 -5.20384302E+04 0.00000000E+00 1.00000000E+03 3.15139490E+01
V20 5.04396163E+01 0.00000000E+00 1.00000000E+03 2.47933495E-02
NUMBER OF OPTIMIZING VARIABLES : 9
ALL OTHER VARIABLES ARE FIX WITH THE VALUE ZERO
THE SUM OF SQUARES HAS CHANGED FROM 1.22023362E+03 TO 9.80054903E-01
DEGREES OF FREEDOM 38. REDUCED SUM OF SQUARES 2.57909185E-02
Number of alternate equilibria 10

$ ====== BLOCK NUMBER 1

DEFINED CONSTANTS
DX=2E-2, P0=101325, DH=500, DT=10
DEFINED FUNCTIONS AND VARIABLES%
HTR=HM(LIQUID)-HM(A2B)
1 Alternate equilibrium calc 0.15
2 Alternate equilibrium calc 0.19
2 HTR=3727 3730. 5.00E+02 2.671 5.3418E-03
3 Alternate equilibrium calc 0.06
4 Alternate equilibrium calc 0.39
5 Alternate equilibrium calc 0.13
6 Alternate equilibrium calc 0.12
20 Alternate equilibrium calc 0.48
21 Alternate equilibrium calc 0.18
22 Alternate equilibrium calc 0.34
23 Alternate equilibrium calc 0.07
100 ACR(B)=0.94 0.9401 2.84E-02 6.0225E-05 2.1226E-03
101 ACR(B)=0.84 0.8407 2.80E-02 7.1692E-04 2.5569E-02
102 ACR(B)=0.74 0.7431 2.79E-02 3.1370E-03 0.1125
103 ACR(B)=0.64 0.6461 2.79E-02 6.0968E-03 0.2186
104 ACR(B)=0.54 0.5483 2.81E-02 8.3480E-03 0.2973
105 ACR(B)=0.44 0.4486 2.85E-02 8.5910E-03 0.3019
106 ACR(B)=0.34 0.3454 2.90E-02 5.4463E-03 0.1875
107 ACR(B)=0.23 0.2374 2.99E-02 7.4228E-03 0.2484
108 ACR(B)=0.12 0.1229 3.10E-02 2.8825E-03 9.3002E-02
110 HMR(LIQUID)=-1964 -1963. 5.00E+02 0.8529 1.7059E-03
111 HMR(LIQUID)=-3500 -3490. 5.00E+02 9.961 1.9922E-02
112 HMR(LIQUID)=-4588 -4581. 5.00E+02 7.323 1.4647E-02
113 HMR(LIQUID)=-5239 -5235. 5.00E+02 3.941 7.8823E-03
114 HMR(LIQUID)=-5454 -5453. 5.00E+02 0.8137 1.6274E-03
115 HMR(LIQUID)=-5233 -5235. 5.00E+02 -2.059 -4.1177E-03
116 HMR(LIQUID)=-4575 -4581. 5.00E+02 -5.677 -1.1353E-02
117 HMR(LIQUID)=-3481 -3490. 5.00E+02 -9.039 -1.8078E-02
118 HMR(LIQUID)=-1950 -1963. 5.00E+02 -13.15 -2.6294E-02

PARROT:
PARROT:Hit RETURN to continue
PARROT: @@ The liquid data fits reasonably. Simplify its parameters.
PARROT: l-p-d liq
Property type /ALL/: s-f-v 11-14
S-F-V is not a valid property type
11-14 is not a valid property type
Property type: @@ Rescale the start values of the parameters to current values
@@ is not a valid property type
RESCALE is not a valid property type
THE is not a valid property type
START is not a valid property type
VALUES is not a valid property type
OF is not a valid property type
THE is not a valid property type
PARAMETERS is not a valid property type
TO is not a valid property type
CURRENT is not a valid property type
VALUES is not a valid property type
Property type: resc
RESC is not a valid property type
Property type: l-a-v
L-A-V is not a valid property type
Property type:
LIQUID:L (A,B)1.0
- This phase is a liquid

==== [A] ====

G(LIQUID,A;0) 500 +14000-10*T; 2000 N

==== [B] ====

G(LIQUID,B;0) 500 +18000-12*T; 2000 N

==== [A, B] ====

L(LIQUID,A,B;0) 500 +V11+V12*T; 2000 N
L(LIQUID,A,B;1) 500 +V13+V14*T; 2000 N
PARROT:Hit RETURN to continue
PARROT: mac tcex36cpd
PARROT: set-echo
NO SUCH COMMAND, USE HELP
PARROT: @@ Calculate the phase diagram
PARROT: @@ This TCM should be run in PARROT
PARROT: go p-3
POLY:
POLY: @@ In PARROT, the global minimization is turned off automatically.
POLY: @@ Back in POLY-3, one needs to turn it on manually, but a warning
POLY: @@ message will be given.
POLY:
POLY: advanced-option global yes,,
Settings for global minimization:
*** WARNING *** Global equilibrium calculation may create new composition sets
and this may corrupt your PARROT work file (.PAR file).
Do not go back to PARROT but exit from POLY after your POLY calculations.
POLY:
POLY: def-com,,,,
POLY: s-a-v 1 w(b) 0 1,,,,
The condition W(B)=.1234 created
POLY: s-a-v 2 t 300 1700,,,,
The condition T=942.2 created
POLY: s-c t=500
POLY: l-c
W(B)=0.1234, T=500
DEGREES OF FREEDOM 2
POLY: c-e
Creating condition P=1E5
Creating condition N=1
Using global minimization procedure
Calculated 628 grid points in 0 s
Found the set of lowest grid points in 0 s
Calculated POLY solution 1 s, total time 1 s
POLY: save tcex36 y
POLY: map
Version S mapping is selected
Generating start equilibrium 1
Generating start equilibrium 2
Generating start equilibrium 3
Generating start equilibrium 4
Generating start equilibrium 5
Generating start equilibrium 6
Generating start equilibrium 7
Generating start equilibrium 8
Generating start equilibrium 9
Generating start equilibrium 10
Generating start equilibrium 11
Generating start equilibrium 12
Organizing start points
Using ADDED start equilibria
Generating start point 1
Generating start point 2
Generating start point 3
Generating start point 4
Generating start point 5
Generating start point 6
Generating start point 7
Generating start point 8
Generating start point 9
Generating start point 10
Working hard
Generating start point 11
Generating start point 12
Generating start point 13
Generating start point 14
Generating start point 15
Generating start point 16
Generating start point 17
Generating start point 18
Generating start point 19
Generating start point 20
Working hard
Generating start point 21
Generating start point 22
Generating start point 23
Generating start point 24
Phase region boundary 1 at: 8.907E-02 3.100E+02
BCC#1
** FCC
Calculated.. 2 equilibria
Terminating at axis limit.
Phase region boundary 2 at: 8.956E-02 3.000E+02
BCC#1
** FCC
Calculated. 29 equilibria
Phase region boundary 3 at: 1.213E-01 1.253E+03
** LIQUID
BCC#1
** FCC
Phase region boundary 4 at: 2.038E-01 1.253E+03
** LIQUID
BCC#1
Calculated 23 equilibria
Phase region boundary 5 at: 2.413E-01 1.253E+03
** LIQUID
FCC
Calculated. 6 equilibria
Phase region boundary 6 at: 3.546E-01 1.219E+03
** LIQUID
** A2B
FCC
Phase region boundary 7 at: 4.342E-01 1.219E+03
** A2B
FCC
Calculated. 24 equilibria
Phase region boundary 8 at: 6.572E-01 1.191E+03
** LIQUID
** A2B
FCC
Phase region boundary 9 at: 7.154E-01 1.191E+03
** LIQUID
FCC
Calculated 44 equilibria
Phase region boundary 10 at: 6.257E-01 1.191E+03
** LIQUID
A2B
Calculated. 23 equilibria
Terminating at known equilibrium
Phase region boundary 11 at: 8.907E-02 3.100E+02
BCC#1
** FCC
Calculated. 28 equilibria
Terminating at known equilibrium
Phase region boundary 12 at: 8.907E-02 3.100E+02
BCC#1
** FCC
Calculated.. 2 equilibria
Terminating at known equilibrium
Terminating at axis limit.
Phase region boundary 13 at: 8.907E-02 3.100E+02
BCC#1
** FCC
Calculated. 28 equilibria
Terminating at known equilibrium
Phase region boundary 14 at: 4.559E-01 1.196E+03
** A2B
FCC
Calculated. 3 equilibria
Terminating at known equilibrium
Phase region boundary 15 at: 4.559E-01 1.196E+03
** A2B
FCC
Calculated. 21 equilibria
Terminating at known equilibrium
Phase region boundary 16 at: 6.122E-01 1.168E+03
** A2B
FCC
Calculated. 16 equilibria
Terminating at known equilibrium
Phase region boundary 17 at: 6.122E-01 1.168E+03
** A2B
FCC
Calculated. 9 equilibria
Terminating at known equilibrium
Phase region boundary 18 at: 6.769E-02 7.700E+02
BCC#1
** FCC
Calculated.. 15 equilibria
Terminating at known equilibrium
Terminating at axis limit.
Phase region boundary 19 at: 6.769E-02 7.700E+02
BCC#1
 ** FCC
Calculated. 15 equilibria
Terminating at known equilibrium
Phase region boundary 20 at: 9.745E-01 7.700E+02
BCC#1
** FCC
Calculated.. 15 equilibria
Terminating at axis limit.
Phase region boundary 21 at: 9.530E-01 3.000E+02
BCC#1
** FCC
Calculated 31 equilibria
Phase region boundary 22 at: 9.745E-01 7.700E+02
BCC#1
** FCC
Calculated 18 equilibria
Phase region boundary 23 at: 1.086E-01 1.230E+03
BCC#1
** FCC
Calculated.. 28 equilibria
Terminating at known equilibrium
Terminating at axis limit.
Phase region boundary 24 at: 1.086E-01 1.230E+03
BCC#1
** FCC
Calculated. 2 equilibria
Terminating at known equilibrium
Phase region boundary 25 at: 8.359E-01 1.230E+03
** LIQUID
FCC
Calculated. 13 equilibria
Terminating at known equilibrium
Phase region boundary 26 at: 8.359E-01 1.230E+03
** LIQUID
FCC
Calculated 37 equilibria
Phase region boundary 27 at: 6.124E-03 1.396E+03
LIQUID
** BCC#1
Calculated 11 equilibria
Phase region boundary 28 at: 6.124E-03 1.396E+03
LIQUID
** BCC#1
Calculated. 9 equilibria
Terminating at known equilibrium
Phase region boundary 29 at: 2.658E-01 1.244E+03
LIQUID
** FCC
Calculated. 2 equilibria
Terminating at known equilibrium
Phase region boundary 30 at: 2.658E-01 1.244E+03
LIQUID
** FCC
Calculated. 5 equilibria
Terminating at known equilibrium
Phase region boundary 31 at: 6.122E-01 1.246E+03
LIQUID
** A2B
Calculated. 13 equilibria
Terminating at known equilibrium
Phase region boundary 32 at: 6.122E-01 1.246E+03
LIQUID
** A2B
Calculated. 4 equilibria
Terminating at known equilibrium
Phase region boundary 33 at: 9.944E-01 1.601E+03
LIQUID
** FCC
Calculated. 33 equilibria
Terminating at known equilibrium
Phase region boundary 34 at: 9.944E-01 1.601E+03
LIQUID
** FCC
Calculated 12 equilibria
*** BUFFER SAVED ON FILE: c:\jenkins\workspace\dev_pipeline\generate_console_examples\examples\tcex36a\tcex36.POLY3
CPU time for mapping 3 seconds
POLY: post
POLY-3 POSTPROCESSOR VERSION 3.2
Setting automatic diagram axes
POST: s-l d
POST: plot
POST:
POST: set-inter
POST:Hit RETURN to continue
POST: ba
POLY: ba

PARROT VERSION 5.3

Global minimization used as test only
PARROT: @@ This does not look very good, optimize more ...
PARROT: opt 30
Alternate calculation is on
Use 47 experiments, maximum is 2000
Use 1082 real workspace, maximum is 50000
The following output is provided by subroutine VA05A

AT THE 0 TH ITERATION WE HAVE THE SUM OF SQUARES 9.80054903E-01

1 2.0269E+01 2 -2.9190E-02 3 -2.1813E+01 4 1.5556E-02 5 1.9856E+01
6 -3.2629E-03 7 3.3757E+00 8 -5.2038E+01 9 5.0440E-02
AT THE 1 ST ITERATION WE HAVE THE SUM OF SQUARES 9.80054452E-01
1 2.0269E+01 2 -2.9190E-02 3 -2.1813E+01 4 1.5556E-02 5 1.9856E+01
6 -3.2629E-03 7 3.3757E+00 8 -5.2038E+01 9 5.0440E-02
AT THE 2 ND ITERATION WE HAVE THE SUM OF SQUARES 9.80159707E-01
1 2.0269E+01 2 -2.9090E-02 3 -2.1813E+01 4 1.5556E-02 5 1.9856E+01
6 -3.2629E-03 7 3.3757E+00 8 -5.2038E+01 9 5.0440E-02
AT THE 3 RD ITERATION WE HAVE THE SUM OF SQUARES 9.80156779E-01
1 2.0269E+01 2 -2.9190E-02 3 -2.1813E+01 4 1.5556E-02 5 1.9856E+01
6 -3.2629E-03 7 3.3757E+00 8 -5.2038E+01 9 5.0440E-02
AT THE 4 TH ITERATION WE HAVE THE SUM OF SQUARES 1.16296672E+00
1 2.0269E+01 2 -2.9190E-02 3 -2.1813E+01 4 1.5656E-02 5 1.9856E+01
6 -3.2629E-03 7 3.3757E+00 8 -5.2038E+01 9 5.0440E-02
AT THE 5 TH ITERATION WE HAVE THE SUM OF SQUARES 9.80050716E-01
1 2.0269E+01 2 -2.9190E-02 3 -2.1813E+01 4 1.5556E-02 5 1.9856E+01
6 -3.2629E-03 7 3.3757E+00 8 -5.2038E+01 9 5.0440E-02
AT THE 6 TH ITERATION WE HAVE THE SUM OF SQUARES 9.80812644E-01
1 2.0269E+01 2 -2.9190E-02 3 -2.1813E+01 4 1.5556E-02 5 1.9856E+01
6 -3.1629E-03 7 3.3757E+00 8 -5.2038E+01 9 5.0440E-02
AT THE 7 TH ITERATION WE HAVE THE SUM OF SQUARES 9.80050779E-01
1 2.0269E+01 2 -2.9190E-02 3 -2.1813E+01 4 1.5556E-02 5 1.9856E+01
6 -3.2629E-03 7 3.3758E+00 8 -5.2038E+01 9 5.0440E-02
AT THE 8 TH ITERATION WE HAVE THE SUM OF SQUARES 9.80049301E-01
1 2.0269E+01 2 -2.9190E-02 3 -2.1813E+01 4 1.5556E-02 5 1.9856E+01
6 -3.2629E-03 7 3.3757E+00 8 -5.2038E+01 9 5.0440E-02
AT THE 9 TH ITERATION WE HAVE THE SUM OF SQUARES 9.80401167E-01
1 2.0269E+01 2 -2.9190E-02 3 -2.1813E+01 4 1.5556E-02 5 1.9856E+01
6 -3.2629E-03 7 3.3757E+00 8 -5.2038E+01 9 5.0540E-02
AT THE 10 TH ITERATION WE HAVE THE SUM OF SQUARES 6.82789010E-01
1 2.0269E+01 2 -2.9190E-02 3 -2.1813E+01 4 1.5186E-02 5 1.9856E+01
6 -3.2629E-03 7 3.3757E+00 8 -5.2038E+01 9 5.0440E-02
AT THE 11 TH ITERATION WE HAVE THE SUM OF SQUARES 6.82577938E-01
1 2.0269E+01 2 -2.9192E-02 3 -2.1813E+01 4 1.5176E-02 5 1.9856E+01
6 -3.2705E-03 7 3.3757E+00 8 -5.2038E+01 9 5.0430E-02
AT THE 12 TH ITERATION WE HAVE THE SUM OF SQUARES 6.82336729E-01
1 2.0269E+01 2 -2.9194E-02 3 -2.1813E+01 4 1.5185E-02 5 1.9857E+01
6 -3.2761E-03 7 3.3757E+00 8 -5.2038E+01 9 5.0424E-02
AT THE 13 TH ITERATION WE HAVE THE SUM OF SQUARES 6.82128226E-01
1 2.0269E+01 2 -2.9196E-02 3 -2.1813E+01 4 1.5176E-02 5 1.9858E+01
6 -3.2837E-03 7 3.3756E+00 8 -5.2038E+01 9 5.0415E-02
AT THE 14 TH ITERATION WE HAVE THE SUM OF SQUARES 6.81884078E-01
1 2.0269E+01 2 -2.9198E-02 3 -2.1813E+01 4 1.5185E-02 5 1.9860E+01
6 -3.2899E-03 7 3.3755E+00 8 -5.2038E+01 9 5.0410E-02
AT THE 15 TH ITERATION WE HAVE THE SUM OF SQUARES 6.81663616E-01
1 2.0269E+01 2 -2.9200E-02 3 -2.1813E+01 4 1.5177E-02 5 1.9862E+01
6 -3.2978E-03 7 3.3754E+00 8 -5.2039E+01 9 5.0402E-02
AT THE 16 TH ITERATION WE HAVE THE SUM OF SQUARES 6.81381616E-01
 1 2.0269E+01 2 -2.9201E-02 3 -2.1813E+01 4 1.5184E-02 5 1.9866E+01
6 -3.3059E-03 7 3.3752E+00 8 -5.2040E+01 9 5.0397E-02
AT THE 17 TH ITERATION WE HAVE THE SUM OF SQUARES 6.81129374E-01
1 2.0269E+01 2 -2.9203E-02 3 -2.1813E+01 4 1.5177E-02 5 1.9870E+01
6 -3.3149E-03 7 3.3750E+00 8 -5.2042E+01 9 5.0392E-02
AT THE 18 TH ITERATION WE HAVE THE SUM OF SQUARES 6.80795652E-01
1 2.0269E+01 2 -2.9205E-02 3 -2.1813E+01 4 1.5184E-02 5 1.9876E+01
6 -3.3262E-03 7 3.3746E+00 8 -5.2047E+01 9 5.0390E-02
AT THE 19 TH ITERATION WE HAVE THE SUM OF SQUARES 6.80795573E-01
1 2.0269E+01 2 -2.9205E-02 3 -2.1813E+01 4 1.5184E-02 5 1.9876E+01
6 -3.3262E-03 7 3.3746E+00 8 -5.2047E+01 9 5.0390E-02
AT THE 20 TH ITERATION WE HAVE THE SUM OF SQUARES 6.81280594E-01
1 2.0269E+01 2 -2.9105E-02 3 -2.1813E+01 4 1.5184E-02 5 1.9876E+01
6 -3.3262E-03 7 3.3746E+00 8 -5.2047E+01 9 5.0390E-02
AT THE 21 TH ITERATION WE HAVE THE SUM OF SQUARES 6.80795407E-01
1 2.0269E+01 2 -2.9205E-02 3 -2.1813E+01 4 1.5184E-02 5 1.9876E+01
6 -3.3262E-03 7 3.3746E+00 8 -5.2047E+01 9 5.0390E-02
AT THE 22 TH ITERATION WE HAVE THE SUM OF SQUARES 6.80507953E-01
1 2.0269E+01 2 -2.9207E-02 3 -2.1813E+01 4 1.5178E-02 5 1.9883E+01
6 -3.3371E-03 7 3.3742E+00 8 -5.2053E+01 9 5.0388E-02
AT THE 23 TH ITERATION WE HAVE THE SUM OF SQUARES 6.80149067E-01
1 2.0269E+01 2 -2.9209E-02 3 -2.1813E+01 4 1.5184E-02 5 1.9893E+01
6 -3.3520E-03 7 3.3737E+00 8 -5.2063E+01 9 5.0390E-02
AT THE 24 TH ITERATION WE HAVE THE SUM OF SQUARES 6.81521104E-01
1 2.0269E+01 2 -2.9209E-02 3 -2.1813E+01 4 1.5184E-02 5 1.9893E+01
6 -3.2520E-03 7 3.3737E+00 8 -5.2063E+01 9 5.0390E-02
AT THE 25 TH ITERATION WE HAVE THE SUM OF SQUARES 6.80148515E-01
1 2.0269E+01 2 -2.9209E-02 3 -2.1813E+01 4 1.5184E-02 5 1.9893E+01
6 -3.3521E-03 7 3.3738E+00 8 -5.2063E+01 9 5.0390E-02
AT THE 26 TH ITERATION WE HAVE THE SUM OF SQUARES 6.79848388E-01
1 2.0269E+01 2 -2.9210E-02 3 -2.1813E+01 4 1.5178E-02 5 1.9902E+01
6 -3.3650E-03 7 3.3733E+00 8 -5.2074E+01 9 5.0394E-02
AT THE 27 TH ITERATION WE HAVE THE SUM OF SQUARES 6.81329363E-01
1 2.0269E+01 2 -2.9210E-02 3 -2.1813E+01 4 1.5178E-02 5 1.9902E+01
6 -3.3651E-03 7 3.3733E+00 8 -5.2074E+01 9 5.0494E-02
AT THE 28 TH ITERATION WE HAVE THE SUM OF SQUARES 7.01631039E-01
1 2.0269E+01 2 -2.9210E-02 3 -2.1813E+01 4 1.5078E-02 5 1.9902E+01
6 -3.3650E-03 7 3.3733E+00 8 -5.2074E+01 9 5.0394E-02
AT THE 29 TH ITERATION WE HAVE THE SUM OF SQUARES 6.79391899E-01
1 2.0269E+01 2 -2.9212E-02 3 -2.1813E+01 4 1.5185E-02 5 1.9903E+01
6 -3.3700E-03 7 3.3732E+00 8 -5.2052E+01 9 5.0370E-02
AT THE 30 TH ITERATION WE HAVE THE SUM OF SQUARES 6.78927127E-01
1 2.0269E+01 2 -2.9214E-02 3 -2.1813E+01 4 1.5178E-02 5 1.9905E+01
6 -3.3737E-03 7 3.3732E+00 8 -5.2029E+01 9 5.0348E-02
*** ERROR RETURN FROM VA05A BECAUSE THERE HAVE BEEN 30 CALLS OF CALFUN
THE FINAL SOLUTION CALCULATED BY VA05A REQUIRED 30 iterations
1 2.0269E+01 2 -2.9214E-02 3 -2.1813E+01 4 1.5178E-02 5 1.9905E+01
6 -3.3737E-03 7 3.3732E+00 8 -5.2029E+01 9 5.0348E-02
1 8.1479E-03 2 8.1479E-03 3 2.2738E-03 4 1.7472E-01 5 1.3209E-01
6 -1.4013E-01 7 5.1900E-03 8 8.8089E-03 9 8.8089E-03 10 6.7254E-02
11 4.8765E-03 12 1.2124E-01 13 2.8616E-03 14 -3.6817E-01 15 -9.0760E-03
16 2.7022E-02 17 2.7022E-02 18 -1.0865E-01 19 7.1701E-02 20 -1.0865E-01
21 7.1701E-02 22 4.9475E-01 23 6.5317E-03 24 1.9521E-01 25 3.1164E-03
26 -3.3004E-01 27 -5.0147E-03 28 8.3161E-02 29 6.0590E-03 30 -1.2865E-02
31 -2.8643E-02 32 3.7909E-03 33 5.0512E-02 34 7.6377E-02 35 4.6150E-02
36 -7.4224E-02 37 2.1008E-02 38 -5.0984E-02 39 1.7198E-03 40 1.9946E-02
41 1.4679E-02 42 7.9194E-03 43 1.6660E-03 44 -4.0806E-03 45 -1.1321E-02
46 -1.8054E-02 47 -2.6280E-02
THE SUM OF SQUARES IS 6.78927127E-01
PARROT: resc
PARROT: opt 30
Alternate calculation is on
Use 47 experiments, maximum is 2000
Use 1082 real workspace, maximum is 50000
The following output is provided by subroutine VA05A

AT THE 0 TH ITERATION WE HAVE THE SUM OF SQUARES 6.78927127E-01

1 1.0000E+00 2 1.0000E+00 3 1.0000E+00 4 1.0000E+00 5 1.0000E+00
6 1.0000E+00 7 1.0000E+00 8 1.0000E+00 9 1.0000E+00
AT THE 1 ST ITERATION WE HAVE THE SUM OF SQUARES 6.78927011E-01
1 1.0001E+00 2 1.0000E+00 3 1.0000E+00 4 1.0000E+00 5 1.0000E+00
6 1.0000E+00 7 1.0000E+00 8 1.0000E+00 9 1.0000E+00
AT THE 2 ND ITERATION WE HAVE THE SUM OF SQUARES 6.78916056E-01
1 1.0001E+00 2 1.0001E+00 3 1.0000E+00 4 1.0000E+00 5 1.0000E+00
6 1.0000E+00 7 1.0000E+00 8 1.0000E+00 9 1.0000E+00
AT THE 3 RD ITERATION WE HAVE THE SUM OF SQUARES 6.78945806E-01
1 1.0001E+00 2 1.0001E+00 3 1.0001E+00 4 1.0000E+00 5 1.0000E+00
6 1.0000E+00 7 1.0000E+00 8 1.0000E+00 9 1.0000E+00
AT THE 4 TH ITERATION WE HAVE THE SUM OF SQUARES 6.78906602E-01
1 1.0001E+00 2 1.0001E+00 3 1.0000E+00 4 1.0001E+00 5 1.0000E+00
6 1.0000E+00 7 1.0000E+00 8 1.0000E+00 9 1.0000E+00
AT THE 5 TH ITERATION WE HAVE THE SUM OF SQUARES 6.78837402E-01
1 1.0001E+00 2 1.0001E+00 3 1.0000E+00 4 1.0001E+00 5 1.0001E+00
6 1.0000E+00 7 1.0000E+00 8 1.0000E+00 9 1.0000E+00
AT THE 6 TH ITERATION WE HAVE THE SUM OF SQUARES 6.78835558E-01
1 1.0001E+00 2 1.0001E+00 3 1.0000E+00 4 1.0001E+00 5 1.0001E+00
6 1.0001E+00 7 1.0000E+00 8 1.0000E+00 9 1.0000E+00
AT THE 7 TH ITERATION WE HAVE THE SUM OF SQUARES 6.78835596E-01
1 1.0001E+00 2 1.0001E+00 3 1.0000E+00 4 1.0001E+00 5 1.0001E+00
6 1.0001E+00 7 1.0001E+00 8 1.0000E+00 9 1.0000E+00
 AT THE 8 TH ITERATION WE HAVE THE SUM OF SQUARES 6.78868126E-01
1 1.0001E+00 2 1.0001E+00 3 1.0000E+00 4 1.0001E+00 5 1.0001E+00
6 1.0001E+00 7 1.0000E+00 8 1.0001E+00 9 1.0000E+00
AT THE 9 TH ITERATION WE HAVE THE SUM OF SQUARES 6.78889265E-01
1 1.0001E+00 2 1.0001E+00 3 1.0000E+00 4 1.0001E+00 5 1.0001E+00
6 1.0001E+00 7 1.0000E+00 8 1.0000E+00 9 1.0001E+00
AT THE 10 TH ITERATION WE HAVE THE SUM OF SQUARES 6.74450016E-01
1 9.9994E-01 2 1.0012E+00 3 9.9903E-01 4 1.0006E+00 5 1.0070E+00
6 1.0003E+00 7 1.0000E+00 8 9.9681E-01 9 9.9473E-01
AT THE 11 TH ITERATION WE HAVE THE SUM OF SQUARES 6.68058339E-01
1 1.0001E+00 2 1.0012E+00 3 1.0000E+00 4 1.0001E+00 5 1.0078E+00
6 1.0062E+00 7 9.9971E-01 8 9.9116E-01 9 9.9045E-01
AT THE 12 TH ITERATION WE HAVE THE SUM OF SQUARES 6.58643551E-01
1 1.0002E+00 2 1.0014E+00 3 9.9931E-01 4 1.0004E+00 5 1.0097E+00
6 1.0173E+00 7 9.9908E-01 8 9.7862E-01 9 9.8233E-01
AT THE 13 TH ITERATION WE HAVE THE SUM OF SQUARES 6.39240318E-01
1 1.0003E+00 2 1.0014E+00 3 9.9998E-01 4 1.0000E+00 5 1.0132E+00
6 1.0415E+00 7 9.9792E-01 8 9.5651E-01 9 9.6461E-01
AT THE 14 TH ITERATION WE HAVE THE SUM OF SQUARES 6.02850406E-01
1 1.0002E+00 2 1.0016E+00 3 9.9938E-01 4 1.0003E+00 5 1.0201E+00
6 1.0892E+00 7 9.9556E-01 8 9.1205E-01 9 9.2862E-01
AT THE 15 TH ITERATION WE HAVE THE SUM OF SQUARES 5.32697844E-01
1 1.0003E+00 2 1.0015E+00 3 1.0000E+00 4 9.9995E-01 5 1.0338E+00
6 1.1863E+00 7 9.9094E-01 8 8.2377E-01 9 8.5798E-01
AT THE 16 TH ITERATION WE HAVE THE SUM OF SQUARES 4.07949817E-01
1 1.0002E+00 2 1.0014E+00 3 9.9950E-01 4 1.0000E+00 5 1.0611E+00
6 1.3799E+00 7 9.8167E-01 8 6.4693E-01 9 7.1641E-01
AT THE 17 TH ITERATION WE HAVE THE SUM OF SQUARES 2.15129482E-01
1 1.0003E+00 2 1.0010E+00 3 9.9999E-01 4 9.9951E-01 5 1.1159E+00
6 1.7687E+00 7 9.6322E-01 8 2.9420E-01 9 4.3403E-01
AT THE 18 TH ITERATION WE HAVE THE SUM OF SQUARES 5.88510077E-02
1 1.0003E+00 2 1.0001E+00 3 1.0000E+00 4 9.9894E-01 5 1.2254E+00
6 2.5464E+00 7 9.2633E-01 8 -4.1116E-01 9 -1.3068E-01
THE FINAL SOLUTION CALCULATED BY VA05A REQUIRED 18 iterations
1 1.0003E+00 2 1.0001E+00 3 1.0000E+00 4 9.9894E-01 5 1.2254E+00
6 2.5464E+00 7 9.2633E-01 8 -4.1116E-01 9 -1.3068E-01
1 8.7494E-03 2 8.7494E-03 3 1.5856E-03 4 2.6869E-03 5 1.3187E-01
6 -1.4046E-01 7 5.5949E-04 8 9.4827E-03 9 9.4827E-03 10 -5.3317E-04
11 3.2045E-03 12 1.2913E-03 13 1.9466E-04 14 -2.7622E-04 15 5.3579E-04
16 2.3621E-03 17 2.3621E-03 18 -1.5506E-04 19 -3.1282E-04 20 -1.5506E-04
21 -3.1282E-04 22 1.1706E-03 23 1.8044E-03 24 4.3821E-03 25 3.5406E-04
26 -5.5579E-03 27 3.1954E-03 28 -2.0092E-03 29 3.7500E-03 30 -1.3498E-02
31 -3.0927E-02 32 -7.7850E-04 33 4.3460E-02 34 6.7114E-02 35 3.5424E-02
36 -8.5221E-02 37 1.1421E-02 38 -5.7086E-02 39 1.7355E-03 40 1.9974E-02
41 1.4716E-02 42 7.9613E-03 43 1.7097E-03 44 -4.0387E-03 45 -1.1284E-02
46 -1.8026E-02 47 -2.6265E-02
THE SUM OF SQUARES IS 5.88510077E-02
PARROT: @@ No change in the parameters, check the diagram again
PARROT: mac tcex36cpd
PARROT: set-echo
NO SUCH COMMAND, USE HELP
PARROT: @@ Calculate the phase diagram
PARROT: @@ This TCM should be run in PARROT
PARROT: go p-3
POLY:
POLY: @@ In PARROT, the global minimization is turned off automatically.
POLY: @@ Back in POLY-3, one needs to turn it on manually, but a warning
POLY: @@ message will be given.
POLY:
POLY: advanced-option global yes,,
Settings for global minimization:
*** WARNING *** Global equilibrium calculation may create new composition sets
and this may corrupt your PARROT work file (.PAR file).
Do not go back to PARROT but exit from POLY after your POLY calculations.
POLY:
POLY: def-com,,,,
POLY: s-a-v 1 w(b) 0 1,,,,
The condition W(B)=.1234 created
POLY: s-a-v 2 t 300 1700,,,,
The condition T=942.2 created
POLY: s-c t=500
POLY: l-c
W(B)=0.1234, T=500
DEGREES OF FREEDOM 2
POLY: c-e
Creating condition P=1E5
Creating condition N=1
Using global minimization procedure
Calculated 628 grid points in 0 s
Found the set of lowest grid points in 0 s
Calculated POLY solution 0 s, total time 0 s
POLY: save tcex36 y

This file contains results from a previous STEP or MAP command.

The SAVE command will save the current status of the program but destroy
the results from the previous STEP or MAP commands.
POLY: map
Version S mapping is selected
Generating start equilibrium 1
Generating start equilibrium 2
Generating start equilibrium 3
Generating start equilibrium 4
Generating start equilibrium 5
Generating start equilibrium 6
Generating start equilibrium 7
Generating start equilibrium 8
Generating start equilibrium 9
Generating start equilibrium 10
Generating start equilibrium 11
Generating start equilibrium 12
 Organizing start points
Using ADDED start equilibria
Generating start point 1
Generating start point 2
Generating start point 3
Generating start point 4
Generating start point 5
Generating start point 6
Generating start point 7
Generating start point 8
Generating start point 9
Generating start point 10
Working hard
Generating start point 11
Generating start point 12
Generating start point 13
Generating start point 14
Generating start point 15
Generating start point 16
Generating start point 17
Generating start point 18
Generating start point 19
Generating start point 20
Working hard
Generating start point 21
Generating start point 22
Generating start point 23
Generating start point 24
Generating start point 25
Generating start point 26
Generating start point 27
Generating start point 28
Phase region boundary 1 at: 7.140E-01 3.100E+02
BCC#1
** BCC#2
Calculated.. 2 equilibria
Terminating at axis limit.
Phase region boundary 2 at: 7.141E-01 3.000E+02
BCC#1
** BCC#2
Calculated. 14 equilibria
Phase region boundary 3 at: 6.814E-01 7.280E+02
** A2B
BCC#1
** BCC#2
Phase region boundary 4 at: 3.627E-01 7.280E+02
** A2B
BCC#1
Calculated. 14 equilibria
Phase region boundary 5 at: 3.781E-01 1.183E+03
** LIQUID
** A2B
BCC#1
Phase region boundary 6 at: 2.906E-01 1.183E+03
** LIQUID
BCC#1
Calculated 32 equilibria
Phase region boundary 7 at: 4.911E-01 1.183E+03
** LIQUID
A2B
Calculated. 33 equilibria
Phase region boundary 8 at: 6.476E-01 1.037E+03
** LIQUID
A2B
** BCC#1
Phase region boundary 9 at: 7.634E-01 1.037E+03
A2B
** BCC#1
Calculated. 10 equilibria
Terminating at known equilibrium
Phase region boundary 10 at: 8.252E-01 1.037E+03
LIQUID
** BCC#1
Calculated. 8 equilibria
Phase region boundary 11 at: 8.754E-01 1.203E+03
LIQUID
** BCC#1
** FCC
Phase region boundary 12 at: 8.805E-01 1.203E+03
LIQUID
** FCC
Calculated 37 equilibria
Phase region boundary 13 at: 9.357E-01 1.203E+03
BCC#1
** FCC
Calculated 20 equilibria
Phase region boundary 14 at: 7.140E-01 3.100E+02
BCC#1
** BCC#2
Calculated. 13 equilibria
Terminating at known equilibrium
Phase region boundary 15 at: 7.140E-01 3.100E+02
BCC#1
** BCC#2
Calculated.. 2 equilibria
Terminating at known equilibrium
Terminating at axis limit.
Phase region boundary 16 at: 7.140E-01 3.100E+02
BCC#1
** BCC#2
Calculated. 13 equilibria
Terminating at known equilibrium
Phase region boundary 17 at: 7.140E-01 3.100E+02
BCC#1
** BCC#2
Calculated.. 2 equilibria
Terminating at known equilibrium
Terminating at axis limit.
Phase region boundary 18 at: 7.140E-01 3.100E+02
BCC#1
** BCC#2
Calculated. 13 equilibria
Terminating at known equilibrium
Phase region boundary 19 at: 7.140E-01 3.100E+02
BCC#1
** BCC#2
Calculated.. 2 equilibria
Terminating at known equilibrium
Terminating at axis limit.
Phase region boundary 20 at: 7.140E-01 3.100E+02
BCC#1
** BCC#2
Calculated. 13 equilibria
Terminating at known equilibrium
Phase region boundary 21 at: 7.140E-01 3.100E+02
** BCC#1
BCC#2
Calculated.. 2 equilibria
Terminating at known equilibrium
Terminating at axis limit.
Phase region boundary 22 at: 7.140E-01 3.100E+02
** BCC#1
BCC#2
Calculated. 13 equilibria
Terminating at known equilibrium
Phase region boundary 23 at: 7.140E-01 3.100E+02
** BCC#1
BCC#2
Calculated.. 2 equilibria
Terminating at known equilibrium
Terminating at axis limit.
Phase region boundary 24 at: 7.140E-01 3.100E+02
** BCC#1
BCC#2
Calculated. 13 equilibria
Terminating at known equilibrium
Phase region boundary 25 at: 3.648E-01 7.700E+02
** A2B
BCC#1
Calculated 10 equilibria
Phase region boundary 26 at: 3.648E-01 7.700E+02
** A2B
BCC#1
Calculated. 3 equilibria
Terminating at known equilibrium
Phase region boundary 27 at: 3.648E-01 7.700E+02
** A2B
BCC#1
Calculated. 13 equilibria
Terminating at known equilibrium
Phase region boundary 28 at: 7.907E-01 7.700E+02
** A2B
BCC#1
Calculated 10 equilibria
Phase region boundary 29 at: 7.907E-01 7.700E+02
** A2B
BCC#1
Calculated. 3 equilibria
Terminating at known equilibrium
Phase region boundary 30 at: 7.907E-01 7.700E+02
** A2B
BCC#1
Calculated. 9 equilibria
Terminating at known equilibrium
Phase region boundary 31 at: 2.435E-01 1.230E+03
** LIQUID
BCC#1
Calculated. 4 equilibria
Terminating at known equilibrium
Phase region boundary 32 at: 2.435E-01 1.230E+03
** LIQUID
BCC#1
Calculated 26 equilibria
Phase region boundary 33 at: 8.864E-01 1.230E+03
** LIQUID
FCC
Calculated. 2 equilibria
Terminating at known equilibrium
Phase region boundary 34 at: 8.864E-01 1.230E+03
** LIQUID
FCC
Calculated 29 equilibria
Phase region boundary 35 at: 6.404E-03 1.397E+03
LIQUID
 ** BCC#1
Calculated 8 equilibria
Phase region boundary 36 at: 6.404E-03 1.397E+03
LIQUID
** BCC#1
Calculated. 13 equilibria
Terminating at known equilibrium
Phase region boundary 37 at: 2.295E-01 1.243E+03
LIQUID
** BCC#1
Calculated 22 equilibria
Phase region boundary 38 at: 2.295E-01 1.243E+03
LIQUID
** BCC#1
Calculated. 4 equilibria
Terminating at known equilibrium
Phase region boundary 39 at: 6.122E-01 1.209E+03
LIQUID
** A2B
Calculated. 12 equilibria
Terminating at known equilibrium
Phase region boundary 40 at: 6.122E-01 1.209E+03
LIQUID
** A2B
Calculated. 8 equilibria
Terminating at known equilibrium
Phase region boundary 41 at: 9.928E-01 1.613E+03
LIQUID
** FCC
Calculated. 19 equilibria
Terminating at known equilibrium
Phase region boundary 42 at: 9.928E-01 1.613E+03
LIQUID
** FCC
Calculated 8 equilibria
*** BUFFER SAVED ON FILE: c:\jenkins\workspace\dev_pipeline\generate_console_examples\examples\tcex36a\tcex36.POLY3
CPU time for mapping 1 seconds
POLY: post
POLY-3 POSTPROCESSOR VERSION 3.2
Setting automatic diagram axes
POST: s-l d
POST: plot

POST:
POST: set-inter
POST:Hit RETURN to continue
POST: ba
POLY: ba

PARROT VERSION 5.3

Global minimization used as test only
PARROT: @@ Turn off alternate mode and try to calculate all equilibria
PARROT: s-alt Y
Alternate calculation is on
PARROT: ed
ED_EXP: read 1
ED_EXP: c-a
Eq Lab Iter Weight Temp Exp Fix phases or comments
1 AINV 4 1. 1182.6 LIQUID A2B BCC
2 AINV 2 1. 1307.4 LIQUID A2B
3 AINV 3 1. 1037.1 LIQUID A2B BCC
4 AINV 3 1. 1203.1 LIQUID BCC FCC
5 AINV 3 1. 728.0 A2B BCC BCC#2
6 AINV 2 1. 726.0 BCC BCC#2
10 ALF < unused > 1594.0 LIQUID FCC
11 ALF < unused > 1548.0 LIQUID FCC
12 ALF < unused > 1499.0 LIQUID FCC
13 ALF < unused > 1438.0 LIQUID FCC
20 ATIE 3 1. 1413.0 LIQUID FCC
21 ATIE 3 1. 1337.0 LIQUID FCC
22 ATIE 3 1. 1213.0 LIQUID FCC
23 ATIE 3 1. 1100.0 LIQUID BCC
100 AA 2 1. 1573.0 LIQUID
 101 AA 2 1. 1573.0 LIQUID
102 AA 2 1. 1573.0 LIQUID
103 AA 2 1. 1573.0 LIQUID
104 AA 2 1. 1573.0 LIQUID
105 AA 2 1. 1573.0 LIQUID
106 AA 2 1. 1573.0 LIQUID
107 AA 2 1. 1573.0 LIQUID
108 AA 2 1. 1573.0 LIQUID
110 AH 2 1. 1773.0 LIQUID
111 AH 2 1. 1773.0 LIQUID
112 AH 2 1. 1773.0 LIQUID
113 AH 2 1. 1773.0 LIQUID
114 AH 2 1. 1773.0 LIQUID
115 AH 2 1. 1773.0 LIQUID
116 AH 2 1. 1773.0 LIQUID
117 AH 2 1. 1773.0 LIQUID
118 AH 2 1. 1773.0 LIQUID
ED_EXP: @@ Remove the equilibria with just liquid as we do not optimize
ED_EXP: @@ any liquid parameters and restore those with label ALF
ED_EXP: s-we 0 100-118
ED_EXP: s-we 1 alf
Changed weight on 4 equilibria.
ED_EXP: s-e 1
Equilibrium number 1 , label AINV
ED_EXP: c-a
Eq Lab Iter Weight Temp Exp Fix phases or comments
1 AINV 2 1. 1182.6 LIQUID A2B BCC
2 AINV 2 1. 1307.4 LIQUID A2B
3 AINV 2 1. 1037.1 LIQUID A2B BCC
4 AINV 2 1. 1203.1 LIQUID BCC FCC
5 AINV 2 1. 728.0 A2B BCC BCC#2
6 AINV 2 1. 726.0 BCC BCC#2
10 ALF 6 1. 1594.0 LIQUID FCC
11 ALF 6 1. 1548.0 LIQUID FCC
12 ALF 7 1. 1499.0 LIQUID FCC
13 ALF 7 1. 1438.0 LIQUID FCC
20 ATIE 2 1. 1413.0 LIQUID FCC
21 ATIE 2 1. 1337.0 LIQUID FCC
22 ATIE 2 1. 1213.0 LIQUID FCC
23 ATIE 2 1. 1100.0 LIQUID BCC
100 AA < unused > 1573.0 LIQUID
101 AA < unused > 1573.0 LIQUID
102 AA < unused > 1573.0 LIQUID
103 AA < unused > 1573.0 LIQUID
104 AA < unused > 1573.0 LIQUID
105 AA < unused > 1573.0 LIQUID
106 AA < unused > 1573.0 LIQUID
107 AA < unused > 1573.0 LIQUID
108 AA < unused > 1573.0 LIQUID
110 AH < unused > 1773.0 LIQUID
111 AH < unused > 1773.0 LIQUID
112 AH < unused > 1773.0 LIQUID
113 AH < unused > 1773.0 LIQUID
114 AH < unused > 1773.0 LIQUID
115 AH < unused > 1773.0 LIQUID
116 AH < unused > 1773.0 LIQUID
117 AH < unused > 1773.0 LIQUID
118 AH < unused > 1773.0 LIQUID
ED_EXP: save
ED_EXP: @@ Save changes
ED_EXP: ba
PARROT: opt 0
Use 29 experiments, maximum is 2000
Use 740 real workspace, maximum is 50000
PARROT: l-r C SCREEN

===================================================
OUTPUT FROM P A R R O T. DATE 2024.10.15 15:26: 9

*** SUCCESSFUL OPTIMIZATION. ***

NUMBER OF ITERATIONS: 0

== OPTIMIZING CONDITIONS ==
RELATIVE STANDARD DEVIATIONS FOR EXPERIMENTS: N
MINIMUM SAVE ON FILE: Y
ERROR FOR INEQUALITIES = 1.00000000E+00
RELATIVE STEP FOR CALCULATION OF DERIVATIVES = 1.00000000E-04
ARGUMENTS FOR SUBROUTINE VA05AD (HSL)
MAXFUN = 0 DMAX = 1.00000000E+02 H = 1.00000000E-04
ACC = (INITIAL SUM OF SQUARES) * 1.00000000E-03

== OPTIMIZING VARIABLES ==
AVAILABLE VARIABLES ARE V1 TO V00
VAR. VALUE START VALUE SCALING FACTOR REL.STAND.DEV
V1 2.02764407E+04 2.02694367E+04 2.02694367E+04 7.92318775E-02
V2 -2.92160241E+01 -2.92138210E+01 -2.92138210E+01 3.43000987E-01
V11 -2.18125806E+04 -2.18126679E+04 -2.18126679E+04 3.96945630E-02
V12 1.51623096E+01 1.51783975E+01 1.51783975E+01 5.85501241E-02
V15 2.43913658E+04 1.99046006E+04 1.99046006E+04 7.47154679E-01
V16 -8.59085448E+00 -3.37369958E+00 -3.37369958E+00 5.21150943E+00
V17 3.12467984E+03 3.37316682E+03 3.37316682E+03 1.34672180E+00
V19 2.13922949E+04 -5.20290062E+04 -5.20290062E+04 1.95628035E+00
V20 -6.57945178E+00 5.03479313E+01 5.03479313E+01 1.56676271E+00
NUMBER OF OPTIMIZING VARIABLES : 9
ALL OTHER VARIABLES ARE FIX WITH THE VALUE ZERO
THE SUM OF SQUARES HAS CHANGED FROM 6.78927127E-01 TO 1.42233957E+01
DEGREES OF FREEDOM 20. REDUCED SUM OF SQUARES 7.11169786E-01

$ ====== BLOCK NUMBER 1

DEFINED CONSTANTS
 DX=2E-2, P0=101325, DH=500, DT=10
DEFINED FUNCTIONS AND VARIABLES%
HTR=HM(LIQUID)-HM(A2B)
1 T=1193 1183. 10. -10.44 -1.044
1 W(LIQUID,B)=0.408 0.4187 2.00E-02 1.0728E-02 0.5364
1 W(BCC#1,B)=0.13 0.1331 2.00E-02 3.1129E-03 0.1556
2 T=1341 1307. 10. -33.59 -3.359
2 HTR=3727 3727. 5.00E+02 0.2796 5.5927E-04
3 T=1049 1037. 10. -11.89 -1.189
3 W(LIQUID,A)=0.27 0.2745 2.00E-02 4.4553E-03 0.2228
3 W(BCC#1,A)=9.3E-2 9.4213E-02 2.00E-02 1.2129E-03 6.0644E-02
4 T=1203 1203. 10. 9.8080E-02 9.8080E-03
4 W(LIQUID,A)=0.19 0.1897 2.00E-02 -2.7940E-04 -1.3970E-02
4 W(BCC#1,A)=6.9E-2 6.8759E-02 2.00E-02 -2.4101E-04 -1.2050E-02
4 W(FCC,A)=6E-2 5.9907E-02 2.00E-02 -9.3169E-05 -4.6585E-03
5 T=726 728.0 10. 2.028 0.2028
5 X(BCC#1,B)=3.7E-2 3.7554E-02 2.00E-02 5.5380E-04 2.7690E-02
5 X(BCC#2,A)=0.114 0.1154 2.00E-02 1.4410E-03 7.2049E-02
6 X(BCC#1,B)=3.7E-2 3.6982E-02 2.00E-02 -1.8105E-05 -9.0525E-04
6 X(BCC#2,A)=0.114 0.1140 2.00E-02 3.0167E-05 1.5083E-03
10 W(LIQUID,A)=2E-2 1.9238E-02 2.00E-02 -7.6205E-04 -3.8102E-02
11 W(LIQUID,A)=4.2E-2 4.1239E-02 2.00E-02 -7.6104E-04 -3.8052E-02
12 W(LIQUID,A)=6.5E-2 6.4105E-02 2.00E-02 -8.9531E-04 -4.4766E-02
13 W(LIQUID,A)=9.3E-2 9.1747E-02 2.00E-02 -1.2534E-03 -6.2668E-02
20 W(LIQUID,A)=0.104 0.1028 2.00E-02 -1.1909E-03 -5.9545E-02
20 W(FCC,A)=3.8E-2 3.7461E-02 2.00E-02 -5.3892E-04 -2.6946E-02
21 W(LIQUID,A)=0.136 0.1355 2.00E-02 -5.1064E-04 -2.5532E-02
21 W(FCC,A)=4.7E-2 4.6507E-02 2.00E-02 -4.9311E-04 -2.4655E-02
22 W(LIQUID,A)=0.187 0.1858 2.00E-02 -1.1516E-03 -5.7581E-02
22 W(FCC,A)=5.9E-2 5.8997E-02 2.00E-02 -2.6037E-06 -1.3018E-04
23 W(LIQUID,A)=0.245 0.2435 2.00E-02 -1.4886E-03 -7.4428E-02
23 W(BCC#1,A)=8.5E-2 8.4494E-02 2.00E-02 -5.0585E-04 -2.5292E-02

PARROT:
PARROT:Hit RETURN to continue
PARROT: @@ When we optimize zero times we sometimes find an error for
PARROT: @@ equilibrium 4. It can be on the wrong side, at high A instead
PARROT: @@ of high B. Try to correct that in the Edit module.
PARROT: ed
ED_EXP: read 1
ED_EXP: s-e 4
Equilibrium number 4 , label AINV
ED_EXP: s-a-s
T /1203.09808/: 1200
Automatic start values for phase constituents? /N/: N

Phase LIQUID
Major constituent(s) /*/: b

Phase BCC
Major constituent(s) /b/: b

Phase FCC
Major constituent(s) /b/: b
ED_EXP:
ED_EXP: c-e
Testing result with global minimization
13 ITS, CPU TIME USED 0 SECONDS
ED_EXP: l-e
OUTPUT TO SCREEN OR FILE /SCREEN/:
Options /VWCS/: VWCS
Output from POLY-3, equilibrium = 4, label AINV, database:
Conditions:
P=101325
FIXED PHASES
LIQUID=1 BCC#1=1 FCC=1
DEGREES OF FREEDOM 0
Temperature 1203.10 K ( 929.95 C), Pressure 1.013250E+05
Number of moles of components 3.00000E+00, Mass in grams 1.30126E+02
Total Gibbs energy -9.82405E+03, Enthalpy 1.98069E+04, Volume 0.00000E+00
Component Moles W-Fraction Activity Potential Ref.stat
A 6.6247E-01 1.0182E-01 3.9003E-01 -9.4183E+03 SER
B 2.3375E+00 8.9818E-01 8.5787E-01 -1.5335E+03 SER
FCC Status FIXED Driving force 0.0000E+00
Moles 1.0000E+00, Mass 4.5877E+01, Volume fraction 0.0000E+00 Mass fractions:
B 9.40093E-01 A 5.99068E-02
BCC#1 Status FIXED Driving force 0.0000E+00
Moles 1.0000E+00, Mass 4.5325E+01, Volume fraction 0.0000E+00 Mass fractions:
B 9.31241E-01 A 6.87590E-02
LIQUID Status FIXED Driving force 0.0000E+00
Moles 1.0000E+00, Mass 3.8923E+01, Volume fraction 0.0000E+00 Mass fractions:
B 8.10279E-01 A 1.89721E-01
EXPERIMENT T=1203:DT $1203.1:10 NO=1
EXPERIMENT W(LIQUID,A)=0.19:DX $0.189721:2E-2 NO=2
EXPERIMENT W(BCC#1,A)=6.9E-2:DX $6.8759E-2:2E-2 NO=3
EXPERIMENT W(FCC,A)=6E-2:DX $5.99068E-2:2E-2 NO=4
ED_EXP: ba
PARROT: @@ The error is still there, calculate the phase diagram.
PARROT: mac tcex36cpd
PARROT: set-echo
NO SUCH COMMAND, USE HELP
PARROT: @@ Calculate the phase diagram
PARROT: @@ This TCM should be run in PARROT
PARROT: go p-3
POLY:
POLY: @@ In PARROT, the global minimization is turned off automatically.
POLY: @@ Back in POLY-3, one needs to turn it on manually, but a warning
POLY: @@ message will be given.
POLY:
POLY: advanced-option global yes,,
Settings for global minimization:
*** WARNING *** Global equilibrium calculation may create new composition sets
and this may corrupt your PARROT work file (.PAR file).
Do not go back to PARROT but exit from POLY after your POLY calculations.
POLY:
POLY: def-com,,,,
POLY: s-a-v 1 w(b) 0 1,,,,
 The condition W(B)=.1234 created
POLY: s-a-v 2 t 300 1700,,,,
The condition T=942.2 created
POLY: s-c t=500
POLY: l-c
W(B)=0.1234, T=500
DEGREES OF FREEDOM 2
POLY: c-e
Creating condition P=1E5
Creating condition N=1
Using global minimization procedure
Calculated 628 grid points in 0 s
Found the set of lowest grid points in 0 s
Calculated POLY solution 0 s, total time 0 s
POLY: save tcex36 y

This file contains results from a previous STEP or MAP command.

The SAVE command will save the current status of the program but destroy
the results from the previous STEP or MAP commands.
POLY: map
Version S mapping is selected
Generating start equilibrium 1
Generating start equilibrium 2
Generating start equilibrium 3
Generating start equilibrium 4
Generating start equilibrium 5
Generating start equilibrium 6
Generating start equilibrium 7
Generating start equilibrium 8
Generating start equilibrium 9
Generating start equilibrium 10
Generating start equilibrium 11
Generating start equilibrium 12
Organizing start points
Using ADDED start equilibria
Generating start point 1
Generating start point 2
Generating start point 3
Generating start point 4
Generating start point 5
Generating start point 6
Generating start point 7
Generating start point 8
Generating start point 9
Generating start point 10
Working hard
Generating start point 11
Generating start point 12
Generating start point 13
Generating start point 14
Generating start point 15
Generating start point 16
Generating start point 17
Generating start point 18
Generating start point 19
Generating start point 20
Working hard
Generating start point 21
Generating start point 22
Generating start point 23
Generating start point 24
Generating start point 25
Generating start point 26
Generating start point 27
Generating start point 28
Phase region boundary 1 at: 7.140E-01 3.100E+02
BCC#1
** BCC#2
Calculated.. 2 equilibria
Terminating at axis limit.
Phase region boundary 2 at: 7.141E-01 3.000E+02
BCC#1
** BCC#2
Calculated. 14 equilibria
Phase region boundary 3 at: 6.814E-01 7.280E+02
** A2B
BCC#1
** BCC#2
Phase region boundary 4 at: 3.627E-01 7.280E+02
** A2B
BCC#1
Calculated. 14 equilibria
Phase region boundary 5 at: 3.781E-01 1.183E+03
** LIQUID
** A2B
BCC#1
Phase region boundary 6 at: 2.906E-01 1.183E+03
** LIQUID
BCC#1
Calculated 32 equilibria
Phase region boundary 7 at: 4.911E-01 1.183E+03
** LIQUID
A2B
Calculated. 33 equilibria
Phase region boundary 8 at: 6.476E-01 1.037E+03
** LIQUID
A2B
** BCC#1
Phase region boundary 9 at: 7.634E-01 1.037E+03
A2B
** BCC#1
Calculated. 10 equilibria
Terminating at known equilibrium
Phase region boundary 10 at: 8.252E-01 1.037E+03
LIQUID
** BCC#1
Calculated. 8 equilibria
Phase region boundary 11 at: 8.754E-01 1.203E+03
LIQUID
** BCC#1
** FCC
Phase region boundary 12 at: 8.805E-01 1.203E+03
LIQUID
** FCC
Calculated 37 equilibria
Phase region boundary 13 at: 9.357E-01 1.203E+03
BCC#1
** FCC
Calculated 20 equilibria
Phase region boundary 14 at: 7.140E-01 3.100E+02
BCC#1
** BCC#2
Calculated. 13 equilibria
Terminating at known equilibrium
Phase region boundary 15 at: 7.140E-01 3.100E+02
BCC#1
** BCC#2
Calculated.. 2 equilibria
Terminating at known equilibrium
Terminating at axis limit.
Phase region boundary 16 at: 7.140E-01 3.100E+02
BCC#1
** BCC#2
Calculated. 13 equilibria
Terminating at known equilibrium
Phase region boundary 17 at: 7.140E-01 3.100E+02
BCC#1
** BCC#2
Calculated.. 2 equilibria
Terminating at known equilibrium
Terminating at axis limit.
Phase region boundary 18 at: 7.140E-01 3.100E+02
BCC#1
** BCC#2
Calculated. 13 equilibria
Terminating at known equilibrium
Phase region boundary 19 at: 7.140E-01 3.100E+02
BCC#1
** BCC#2
Calculated.. 2 equilibria
Terminating at known equilibrium
Terminating at axis limit.
Phase region boundary 20 at: 7.140E-01 3.100E+02
BCC#1
** BCC#2
Calculated. 13 equilibria
Terminating at known equilibrium
Phase region boundary 21 at: 7.140E-01 3.100E+02
** BCC#1
BCC#2
Calculated.. 2 equilibria
Terminating at known equilibrium
Terminating at axis limit.
Phase region boundary 22 at: 7.140E-01 3.100E+02
** BCC#1
BCC#2
Calculated. 13 equilibria
Terminating at known equilibrium
Phase region boundary 23 at: 7.140E-01 3.100E+02
** BCC#1
BCC#2
Calculated.. 2 equilibria
Terminating at known equilibrium
Terminating at axis limit.
Phase region boundary 24 at: 7.140E-01 3.100E+02
** BCC#1
BCC#2
Calculated. 13 equilibria
Terminating at known equilibrium
Phase region boundary 25 at: 3.648E-01 7.700E+02
** A2B
BCC#1
Calculated 10 equilibria
Phase region boundary 26 at: 3.648E-01 7.700E+02
** A2B
BCC#1
Calculated. 3 equilibria
Terminating at known equilibrium
Phase region boundary 27 at: 3.648E-01 7.700E+02
** A2B
BCC#1
Calculated. 13 equilibria
Terminating at known equilibrium
Phase region boundary 28 at: 7.907E-01 7.700E+02
** A2B
BCC#1
Calculated 10 equilibria
Phase region boundary 29 at: 7.907E-01 7.700E+02
** A2B
 BCC#1
Calculated. 3 equilibria
Terminating at known equilibrium
Phase region boundary 30 at: 7.907E-01 7.700E+02
** A2B
BCC#1
Calculated. 9 equilibria
Terminating at known equilibrium
Phase region boundary 31 at: 2.435E-01 1.230E+03
** LIQUID
BCC#1
Calculated. 4 equilibria
Terminating at known equilibrium
Phase region boundary 32 at: 2.435E-01 1.230E+03
** LIQUID
BCC#1
Calculated 26 equilibria
Phase region boundary 33 at: 8.864E-01 1.230E+03
** LIQUID
FCC
Calculated. 2 equilibria
Terminating at known equilibrium
Phase region boundary 34 at: 8.864E-01 1.230E+03
** LIQUID
FCC
Calculated 29 equilibria
Phase region boundary 35 at: 6.404E-03 1.397E+03
LIQUID
** BCC#1
Calculated 8 equilibria
Phase region boundary 36 at: 6.404E-03 1.397E+03
LIQUID
** BCC#1
Calculated. 13 equilibria
Terminating at known equilibrium
Phase region boundary 37 at: 2.295E-01 1.243E+03
LIQUID
** BCC#1
Calculated 22 equilibria
Phase region boundary 38 at: 2.295E-01 1.243E+03
LIQUID
** BCC#1
Calculated. 4 equilibria
Terminating at known equilibrium
Phase region boundary 39 at: 6.122E-01 1.209E+03
LIQUID
** A2B
Calculated. 12 equilibria
Terminating at known equilibrium
Phase region boundary 40 at: 6.122E-01 1.209E+03
LIQUID
** A2B
Calculated. 8 equilibria
Terminating at known equilibrium
Phase region boundary 41 at: 9.928E-01 1.613E+03
LIQUID
** FCC
Calculated. 19 equilibria
Terminating at known equilibrium
Phase region boundary 42 at: 9.928E-01 1.613E+03
LIQUID
** FCC
Calculated 8 equilibria
*** BUFFER SAVED ON FILE: c:\jenkins\workspace\dev_pipeline\generate_console_examples\examples\tcex36a\tcex36.POLY3
CPU time for mapping 1 seconds
POLY: post
POLY-3 POSTPROCESSOR VERSION 3.2
Setting automatic diagram axes
POST: s-l d
POST: plot
POST:
POST: set-inter
POST:Hit RETURN to continue
POST: @@ The phase diagram shows there is no equilibrium between liquid,
POST: @@ fcc and bcc at high B content. For the moment we better remove
POST: @@ equilibrium 4 from the optimization.
POST: ba
POLY: ba

PARROT VERSION 5.3

Global minimization used as test only
PARROT: ed
ED_EXP: read 1
ED_EXP: s-we 0 4
ED_EXP: save
ED_EXP: ba
PARROT: opt 0
Use 25 experiments, maximum is 2000
Use 664 real workspace, maximum is 50000
PARROT: l-r C SCREEN

===================================================
OUTPUT FROM P A R R O T. DATE 2024.10.15 15:26:32

*** SUCCESSFUL OPTIMIZATION. ***

NUMBER OF ITERATIONS: 0

== OPTIMIZING CONDITIONS ==
RELATIVE STANDARD DEVIATIONS FOR EXPERIMENTS: N
MINIMUM SAVE ON FILE: Y
ERROR FOR INEQUALITIES = 1.00000000E+00
RELATIVE STEP FOR CALCULATION OF DERIVATIVES = 1.00000000E-04
ARGUMENTS FOR SUBROUTINE VA05AD (HSL)
MAXFUN = 0 DMAX = 1.00000000E+02 H = 1.00000000E-04
ACC = (INITIAL SUM OF SQUARES) * 1.00000000E-03

== OPTIMIZING VARIABLES ==
AVAILABLE VARIABLES ARE V1 TO V00
VAR. VALUE START VALUE SCALING FACTOR REL.STAND.DEV
V1 2.02764407E+04 2.02694367E+04 2.02694367E+04 7.92318775E-02
V2 -2.92160241E+01 -2.92138210E+01 -2.92138210E+01 3.43000987E-01
V11 -2.18125806E+04 -2.18126679E+04 -2.18126679E+04 3.96945630E-02
V12 1.51623096E+01 1.51783975E+01 1.51783975E+01 5.85501241E-02
V15 2.43913658E+04 1.99046006E+04 1.99046006E+04 7.47154679E-01
V16 -8.59085448E+00 -3.37369958E+00 -3.37369958E+00 5.21150943E+00
V17 3.12467984E+03 3.37316682E+03 3.37316682E+03 1.34672180E+00
V19 2.13922949E+04 -5.20290062E+04 -5.20290062E+04 1.95628035E+00
V20 -6.57945178E+00 5.03479313E+01 5.03479313E+01 1.56676271E+00
NUMBER OF OPTIMIZING VARIABLES : 9
ALL OTHER VARIABLES ARE FIX WITH THE VALUE ZERO
THE SUM OF SQUARES HAS CHANGED FROM 6.78927127E-01 TO 1.42229374E+01
DEGREES OF FREEDOM 16. REDUCED SUM OF SQUARES 8.88933590E-01

$ ====== BLOCK NUMBER 1

DEFINED CONSTANTS
DX=2E-2, P0=101325, DH=500, DT=10
DEFINED FUNCTIONS AND VARIABLES%
HTR=HM(LIQUID)-HM(A2B)
1 T=1193 1183. 10. -10.44 -1.044
1 W(LIQUID,B)=0.408 0.4187 2.00E-02 1.0728E-02 0.5364
1 W(BCC#1,B)=0.13 0.1331 2.00E-02 3.1129E-03 0.1556
2 T=1341 1307. 10. -33.59 -3.359
2 HTR=3727 3727. 5.00E+02 0.2796 5.5927E-04
3 T=1049 1037. 10. -11.89 -1.189
3 W(LIQUID,A)=0.27 0.2745 2.00E-02 4.4553E-03 0.2228
3 W(BCC#1,A)=9.3E-2 9.4213E-02 2.00E-02 1.2129E-03 6.0644E-02
5 T=726 728.0 10. 2.028 0.2028
5 X(BCC#1,B)=3.7E-2 3.7554E-02 2.00E-02 5.5380E-04 2.7690E-02
5 X(BCC#2,A)=0.114 0.1154 2.00E-02 1.4410E-03 7.2049E-02
6 X(BCC#1,B)=3.7E-2 3.6982E-02 2.00E-02 -1.8105E-05 -9.0525E-04
6 X(BCC#2,A)=0.114 0.1140 2.00E-02 3.0167E-05 1.5083E-03
10 W(LIQUID,A)=2E-2 1.9238E-02 2.00E-02 -7.6205E-04 -3.8102E-02
11 W(LIQUID,A)=4.2E-2 4.1239E-02 2.00E-02 -7.6104E-04 -3.8052E-02
12 W(LIQUID,A)=6.5E-2 6.4105E-02 2.00E-02 -8.9531E-04 -4.4766E-02
13 W(LIQUID,A)=9.3E-2 9.1747E-02 2.00E-02 -1.2534E-03 -6.2668E-02
20 W(LIQUID,A)=0.104 0.1028 2.00E-02 -1.1909E-03 -5.9545E-02
20 W(FCC,A)=3.8E-2 3.7461E-02 2.00E-02 -5.3892E-04 -2.6946E-02
21 W(LIQUID,A)=0.136 0.1355 2.00E-02 -5.1064E-04 -2.5532E-02
21 W(FCC,A)=4.7E-2 4.6507E-02 2.00E-02 -4.9311E-04 -2.4655E-02
22 W(LIQUID,A)=0.187 0.1858 2.00E-02 -1.1516E-03 -5.7581E-02
22 W(FCC,A)=5.9E-2 5.8997E-02 2.00E-02 -2.6037E-06 -1.3018E-04
23 W(LIQUID,A)=0.245 0.2435 2.00E-02 -1.4886E-03 -7.4428E-02
23 W(BCC#1,A)=8.5E-2 8.4494E-02 2.00E-02 -5.0585E-04 -2.5292E-02

PARROT:
PARROT:Hit RETURN to continue
PARROT: opt 30
Use 25 experiments, maximum is 2000
Use 664 real workspace, maximum is 50000
The following output is provided by subroutine VA05A

AT THE 0 TH ITERATION WE HAVE THE SUM OF SQUARES 1.42229374E+01

1 1.0003E+00 2 1.0001E+00 3 1.0000E+00 4 9.9894E-01 5 1.2254E+00
6 2.5464E+00 7 9.2633E-01 8 -4.1116E-01 9 -1.3068E-01
AT THE 1 ST ITERATION WE HAVE THE SUM OF SQUARES 1.44292558E+01
1 1.0004E+00 2 1.0001E+00 3 1.0000E+00 4 9.9894E-01 5 1.2254E+00
6 2.5464E+00 7 9.2633E-01 8 -4.1116E-01 9 -1.3068E-01
AT THE 2 ND ITERATION WE HAVE THE SUM OF SQUARES 1.38536675E+01
1 1.0003E+00 2 1.0002E+00 3 1.0000E+00 4 9.9894E-01 5 1.2254E+00
6 2.5464E+00 7 9.2633E-01 8 -4.1116E-01 9 -1.3068E-01
AT THE 3 RD ITERATION WE HAVE THE SUM OF SQUARES 1.40118075E+01
1 1.0003E+00 2 1.0002E+00 3 1.0001E+00 4 9.9894E-01 5 1.2254E+00
6 2.5464E+00 7 9.2633E-01 8 -4.1116E-01 9 -1.3068E-01
AT THE 4 TH ITERATION WE HAVE THE SUM OF SQUARES 1.37171027E+01
1 1.0003E+00 2 1.0002E+00 3 1.0000E+00 4 9.9904E-01 5 1.2254E+00
6 2.5464E+00 7 9.2633E-01 8 -4.1116E-01 9 -1.3068E-01
AT THE 5 TH ITERATION WE HAVE THE SUM OF SQUARES 1.37229214E+01
1 1.0003E+00 2 1.0002E+00 3 1.0000E+00 4 9.9904E-01 5 1.2255E+00
6 2.5464E+00 7 9.2633E-01 8 -4.1116E-01 9 -1.3068E-01
AT THE 6 TH ITERATION WE HAVE THE SUM OF SQUARES 1.37160070E+01
1 1.0003E+00 2 1.0002E+00 3 1.0000E+00 4 9.9904E-01 5 1.2254E+00
6 2.5465E+00 7 9.2633E-01 8 -4.1116E-01 9 -1.3068E-01
AT THE 7 TH ITERATION WE HAVE THE SUM OF SQUARES 1.37155781E+01
1 1.0003E+00 2 1.0002E+00 3 1.0000E+00 4 9.9904E-01 5 1.2254E+00
6 2.5465E+00 7 9.2643E-01 8 -4.1116E-01 9 -1.3068E-01
AT THE 8 TH ITERATION WE HAVE THE SUM OF SQUARES 1.37147477E+01
1 1.0003E+00 2 1.0002E+00 3 1.0000E+00 4 9.9904E-01 5 1.2254E+00
6 2.5465E+00 7 9.2643E-01 8 -4.1106E-01 9 -1.3068E-01
AT THE 9 TH ITERATION WE HAVE THE SUM OF SQUARES 1.37158627E+01
1 1.0003E+00 2 1.0002E+00 3 1.0000E+00 4 9.9904E-01 5 1.2254E+00
6 2.5465E+00 7 9.2643E-01 8 -4.1106E-01 9 -1.3058E-01
AT THE 10 TH ITERATION WE HAVE THE SUM OF SQUARES 2.64413653E-01
1 9.9785E-01 2 1.0047E+00 3 9.9805E-01 4 1.0007E+00 5 1.2253E+00
6 2.5465E+00 7 9.2644E-01 8 -4.1105E-01 9 -1.3069E-01
AT THE 11 TH ITERATION WE HAVE THE SUM OF SQUARES 2.19708676E-01
1 9.9840E-01 2 1.0045E+00 3 9.9795E-01 4 1.0013E+00 5 1.2245E+00
6 2.5410E+00 7 9.2578E-01 8 -4.1190E-01 9 -1.3126E-01
AT THE 12 TH ITERATION WE HAVE THE SUM OF SQUARES 1.52066908E-01
1 9.9920E-01 2 1.0048E+00 3 9.9766E-01 4 1.0020E+00 5 1.2230E+00
6 2.5300E+00 7 9.2430E-01 8 -4.1401E-01 9 -1.3271E-01
AT THE 13 TH ITERATION WE HAVE THE SUM OF SQUARES 8.12165868E-02
1 1.0002E+00 2 1.0046E+00 3 9.9788E-01 4 1.0040E+00 5 1.2201E+00
6 2.5077E+00 7 9.2151E-01 8 -4.1714E-01 9 -1.3467E-01
AT THE 14 TH ITERATION WE HAVE THE SUM OF SQUARES 9.74771423E-03
1 1.0021E+00 2 1.0046E+00 3 9.9832E-01 4 1.0077E+00 5 1.2144E+00
6 2.4631E+00 7 9.1620E-01 8 -4.2374E-01 9 -1.3891E-01
THE FINAL SOLUTION CALCULATED BY VA05A REQUIRED 14 iterations
1 1.0021E+00 2 1.0046E+00 3 9.9832E-01 4 1.0077E+00 5 1.2144E+00
6 2.4631E+00 7 9.1620E-01 8 -4.2374E-01 9 -1.3891E-01
1 -3.4861E-02 2 -1.5515E-02 3 -2.4070E-03 4 -1.4003E-03 5 -6.4649E-03
6 1.2808E-02 7 1.2979E-02 8 8.8523E-03 9 -6.7937E-02 10 8.7906E-03
11 -2.8439E-02 12 1.8321E-02 13 -5.1192E-03 14 -2.2657E-02 15 -9.1282E-03
16 -5.7311E-03 17 -1.5839E-02 18 -1.0792E-02 19 8.8372E-03 20 2.5356E-02
21 5.2870E-03 22 -1.2625E-02 23 4.7238E-03 24 -3.2501E-03 25 5.4673E-03
THE SUM OF SQUARES IS 9.74771423E-03
PARROT: cont 30

It is safe to CONTINUE only after TOO MANY ITERATIONS

and no change in variables and experiments ...
Now anything can happen ...
PARROT: l-r C SCREEN

===================================================
OUTPUT FROM P A R R O T. DATE 2024.10.15 15:26:32

*** SUCCESSFUL OPTIMIZATION. ***

NUMBER OF ITERATIONS: 15
 == OPTIMIZING CONDITIONS ==
RELATIVE STANDARD DEVIATIONS FOR EXPERIMENTS: N
MINIMUM SAVE ON FILE: Y
ERROR FOR INEQUALITIES = 1.00000000E+00
RELATIVE STEP FOR CALCULATION OF DERIVATIVES = 1.00000000E-04
ARGUMENTS FOR SUBROUTINE VA05AD (HSL)
MAXFUN = 30 DMAX = 1.00000000E+02 H = 1.00000000E-04
ACC = (INITIAL SUM OF SQUARES) * 1.00000000E-03

== OPTIMIZING VARIABLES ==
AVAILABLE VARIABLES ARE V1 TO V00
VAR. VALUE START VALUE SCALING FACTOR REL.STAND.DEV
V1 2.03113180E+04 2.02694367E+04 2.02694367E+04 1.11597628E-01
V2 -2.93492373E+01 -2.92138210E+01 -2.92138210E+01 1.03071126E-01
V11 -2.17760690E+04 -2.18126679E+04 -2.18126679E+04 2.13585832E-01
V12 1.52955146E+01 1.51783975E+01 1.51783975E+01 3.57095654E-01
V15 2.41721313E+04 1.99046006E+04 1.99046006E+04 1.91673115E-01
V16 -8.30986170E+00 -3.37369958E+00 -3.37369958E+00 1.38270419E+00
V17 3.09048526E+03 3.37316682E+03 3.37316682E+03 2.44072435E-01
V19 2.20466246E+04 -5.20290062E+04 -5.20290062E+04 3.12879370E-01
V20 -6.99364188E+00 5.03479313E+01 5.03479313E+01 2.63982590E-01
NUMBER OF OPTIMIZING VARIABLES : 9
ALL OTHER VARIABLES ARE FIX WITH THE VALUE ZERO
THE SUM OF SQUARES HAS CHANGED FROM 1.42229374E+01 TO 9.74771423E-03
DEGREES OF FREEDOM 16. REDUCED SUM OF SQUARES 6.09232139E-04

$ ====== BLOCK NUMBER 1

DEFINED CONSTANTS
DX=2E-2, P0=101325, DH=500, DT=10
DEFINED FUNCTIONS AND VARIABLES%
HTR=HM(LIQUID)-HM(A2B)
1 T=1193 1193. 10. -0.3486 -3.4861E-02
1 W(LIQUID,B)=0.408 0.4077 2.00E-02 -3.1029E-04 -1.5515E-02
1 W(BCC#1,B)=0.13 0.1300 2.00E-02 -4.8140E-05 -2.4070E-03
2 T=1341 1341. 10. -1.4003E-02 -1.4003E-03
2 HTR=3727 3724. 5.00E+02 -3.232 -6.4649E-03
3 T=1049 1049. 10. 0.1281 1.2808E-02
3 W(LIQUID,A)=0.27 0.2703 2.00E-02 2.5958E-04 1.2979E-02
3 W(BCC#1,A)=9.3E-2 9.3177E-02 2.00E-02 1.7705E-04 8.8523E-03
5 T=726 725.3 10. -0.6794 -6.7937E-02
5 X(BCC#1,B)=3.7E-2 3.7176E-02 2.00E-02 1.7581E-04 8.7906E-03
5 X(BCC#2,A)=0.114 0.1134 2.00E-02 -5.6878E-04 -2.8439E-02
6 X(BCC#1,B)=3.7E-2 3.7366E-02 2.00E-02 3.6642E-04 1.8321E-02
6 X(BCC#2,A)=0.114 0.1139 2.00E-02 -1.0238E-04 -5.1192E-03
10 W(LIQUID,A)=2E-2 1.9547E-02 2.00E-02 -4.5315E-04 -2.2657E-02
11 W(LIQUID,A)=4.2E-2 4.1817E-02 2.00E-02 -1.8256E-04 -9.1282E-03
12 W(LIQUID,A)=6.5E-2 6.4885E-02 2.00E-02 -1.1462E-04 -5.7311E-03
13 W(LIQUID,A)=9.3E-2 9.2683E-02 2.00E-02 -3.1678E-04 -1.5839E-02
20 W(LIQUID,A)=0.104 0.1038 2.00E-02 -2.1584E-04 -1.0792E-02
20 W(FCC,A)=3.8E-2 3.8177E-02 2.00E-02 1.7674E-04 8.8372E-03
21 W(LIQUID,A)=0.136 0.1365 2.00E-02 5.0712E-04 2.5356E-02
21 W(FCC,A)=4.7E-2 4.7106E-02 2.00E-02 1.0574E-04 5.2870E-03
22 W(LIQUID,A)=0.187 0.1867 2.00E-02 -2.5250E-04 -1.2625E-02
22 W(FCC,A)=5.9E-2 5.9094E-02 2.00E-02 9.4476E-05 4.7238E-03
23 W(LIQUID,A)=0.245 0.2449 2.00E-02 -6.5003E-05 -3.2501E-03
23 W(BCC#1,A)=8.5E-2 8.5109E-02 2.00E-02 1.0935E-04 5.4673E-03

PARROT:
PARROT:Hit RETURN to continue
PARROT: @@ Optimization converged, try to add equilibrium 4 again
PARROT: ed
ED_EXP: read 1
ED_EXP: s-e 4
Equilibrium number 4 , label AINV
ED_EXP: s-a-s
T /1203.09808/: 1200
Automatic start values for phase constituents? /N/: N

Phase LIQUID
Major constituent(s) /b/: b

Phase BCC
Major constituent(s) /b/: b

Phase FCC
Major constituent(s) /b/: b
ED_EXP:
ED_EXP: c-e
Testing result with global minimization
13 ITS, CPU TIME USED 0 SECONDS
ED_EXP: l-e
OUTPUT TO SCREEN OR FILE /SCREEN/:
Options /VWCS/: VWCS
Output from POLY-3, equilibrium = 4, label AINV, database:
Conditions:
P=101325
FIXED PHASES
LIQUID=1 BCC#1=1 FCC=1
DEGREES OF FREEDOM 0
Temperature 1203.85 K ( 930.70 C), Pressure 1.013250E+05
Number of moles of components 3.00000E+00, Mass in grams 1.30090E+02
Total Gibbs energy -9.76907E+03, Enthalpy 1.98639E+04, Volume 0.00000E+00
Component Moles W-Fraction Activity Potential Ref.stat
A 6.6368E-01 1.0203E-01 3.9406E-01 -9.3214E+03 SER
B 2.3363E+00 8.9797E-01 8.5796E-01 -1.5334E+03 SER
FCC Status FIXED Driving force 0.0000E+00
Moles 1.0000E+00, Mass 4.5879E+01, Volume fraction 0.0000E+00 Mass fractions:
B 9.40119E-01 A 5.98805E-02
 BCC#1 Status FIXED Driving force 0.0000E+00
Moles 1.0000E+00, Mass 4.5314E+01, Volume fraction 0.0000E+00 Mass fractions:
B 9.31057E-01 A 6.89427E-02
LIQUID Status FIXED Driving force 0.0000E+00
Moles 1.0000E+00, Mass 3.8896E+01, Volume fraction 0.0000E+00 Mass fractions:
B 8.09692E-01 A 1.90308E-01
SET_WEIGHT 0,,,
EXPERIMENT T=1203:DT
EXPERIMENT W(LIQUID,A)=0.19:DX
EXPERIMENT W(BCC#1,A)=6.9E-2:DX
EXPERIMENT W(FCC,A)=6E-2:DX
ED_EXP: ba
PARROT: @@ It still fails, try to calculate the phase diagram again.
PARROT: mac tcex36cpd
PARROT: set-echo
NO SUCH COMMAND, USE HELP
PARROT: @@ Calculate the phase diagram
PARROT: @@ This TCM should be run in PARROT
PARROT: go p-3
POLY:
POLY: @@ In PARROT, the global minimization is turned off automatically.
POLY: @@ Back in POLY-3, one needs to turn it on manually, but a warning
POLY: @@ message will be given.
POLY:
POLY: advanced-option global yes,,
Settings for global minimization:
*** WARNING *** Global equilibrium calculation may create new composition sets
and this may corrupt your PARROT work file (.PAR file).
Do not go back to PARROT but exit from POLY after your POLY calculations.
POLY:
POLY: def-com,,,,
POLY: s-a-v 1 w(b) 0 1,,,,
The condition W(B)=.1234 created
POLY: s-a-v 2 t 300 1700,,,,
The condition T=942.2 created
POLY: s-c t=500
POLY: l-c
W(B)=0.1234, T=500
DEGREES OF FREEDOM 2
POLY: c-e
Creating condition P=1E5
Creating condition N=1
Using global minimization procedure
Calculated 628 grid points in 0 s
Found the set of lowest grid points in 0 s
Calculated POLY solution 0 s, total time 0 s
POLY: save tcex36 y

This file contains results from a previous STEP or MAP command.

The SAVE command will save the current status of the program but destroy
the results from the previous STEP or MAP commands.
POLY: map
Version S mapping is selected
Generating start equilibrium 1
Generating start equilibrium 2
Generating start equilibrium 3
Generating start equilibrium 4
Generating start equilibrium 5
Generating start equilibrium 6
Generating start equilibrium 7
Generating start equilibrium 8
Generating start equilibrium 9
Generating start equilibrium 10
Generating start equilibrium 11
Generating start equilibrium 12
Organizing start points
Using ADDED start equilibria
Generating start point 1
Generating start point 2
Generating start point 3
Generating start point 4
Generating start point 5
Generating start point 6
Generating start point 7
Generating start point 8
Generating start point 9
Generating start point 10
Working hard
Generating start point 11
Generating start point 12
Generating start point 13
Generating start point 14
Generating start point 15
Generating start point 16
Generating start point 17
Generating start point 18
Generating start point 19
Generating start point 20
Working hard
Generating start point 21
Generating start point 22
Generating start point 23
Generating start point 24
Generating start point 25
Generating start point 26
Generating start point 27
Generating start point 28
Phase region boundary 1 at: 7.140E-01 3.100E+02
BCC#1
** BCC#2
Calculated.. 2 equilibria
Terminating at axis limit.
Phase region boundary 2 at: 7.141E-01 3.000E+02
BCC#1
** BCC#2
Calculated. 14 equilibria
Phase region boundary 3 at: 6.821E-01 7.253E+02
 ** A2B
BCC#1
** BCC#2
Phase region boundary 4 at: 3.624E-01 7.253E+02
** A2B
BCC#1
Calculated. 15 equilibria
Phase region boundary 5 at: 3.770E-01 1.193E+03
** LIQUID
** A2B
BCC#1
Phase region boundary 6 at: 2.826E-01 1.193E+03
** LIQUID
BCC#1
Calculated 30 equilibria
Phase region boundary 7 at: 4.862E-01 1.193E+03
** LIQUID
A2B
Calculated. 33 equilibria
Phase region boundary 8 at: 6.501E-01 1.049E+03
** LIQUID
A2B
** BCC#1
Phase region boundary 9 at: 7.642E-01 1.049E+03
A2B
** BCC#1
Calculated. 11 equilibria
Terminating at known equilibrium
Phase region boundary 10 at: 8.275E-01 1.049E+03
LIQUID
** BCC#1
Calculated. 8 equilibria
Phase region boundary 11 at: 8.750E-01 1.204E+03
LIQUID
** BCC#1
** FCC
Phase region boundary 12 at: 8.803E-01 1.204E+03
LIQUID
** FCC
Calculated 30 equilibria
Phase region boundary 13 at: 9.356E-01 1.204E+03
BCC#1
** FCC
Calculated 22 equilibria
Phase region boundary 14 at: 7.140E-01 3.100E+02
BCC#1
** BCC#2
Calculated. 13 equilibria
Terminating at known equilibrium
Phase region boundary 15 at: 7.140E-01 3.100E+02
BCC#1
** BCC#2
Calculated.. 2 equilibria
Terminating at known equilibrium
Terminating at axis limit.
Phase region boundary 16 at: 7.140E-01 3.100E+02
BCC#1
** BCC#2
Calculated. 13 equilibria
Terminating at known equilibrium
Phase region boundary 17 at: 7.140E-01 3.100E+02
BCC#1
** BCC#2
Calculated.. 2 equilibria
Terminating at known equilibrium
Terminating at axis limit.
Phase region boundary 18 at: 7.140E-01 3.100E+02
BCC#1
** BCC#2
Calculated. 13 equilibria
Terminating at known equilibrium
Phase region boundary 19 at: 7.140E-01 3.100E+02
BCC#1
** BCC#2
Calculated.. 2 equilibria
Terminating at known equilibrium
Terminating at axis limit.
Phase region boundary 20 at: 7.140E-01 3.100E+02
BCC#1
** BCC#2
Calculated. 13 equilibria
Terminating at known equilibrium
Phase region boundary 21 at: 7.140E-01 3.100E+02
** BCC#1
BCC#2
Calculated.. 2 equilibria
Terminating at known equilibrium
Terminating at axis limit.
Phase region boundary 22 at: 7.140E-01 3.100E+02
** BCC#1
BCC#2
Calculated. 13 equilibria
Terminating at known equilibrium
Phase region boundary 23 at: 7.140E-01 3.100E+02
** BCC#1
BCC#2
 Calculated.. 2 equilibria
Terminating at known equilibrium
Terminating at axis limit.
Phase region boundary 24 at: 7.140E-01 3.100E+02
** BCC#1
BCC#2
Calculated. 13 equilibria
Terminating at known equilibrium
Phase region boundary 25 at: 3.645E-01 7.700E+02
** A2B
BCC#1
Calculated 10 equilibria
Phase region boundary 26 at: 3.645E-01 7.700E+02
** A2B
BCC#1
Calculated. 3 equilibria
Terminating at known equilibrium
Phase region boundary 27 at: 3.645E-01 7.700E+02
** A2B
BCC#1
Calculated. 14 equilibria
Terminating at known equilibrium
Phase region boundary 28 at: 7.913E-01 7.700E+02
** A2B
BCC#1
Calculated 10 equilibria
Phase region boundary 29 at: 7.913E-01 7.700E+02
** A2B
BCC#1
Calculated. 3 equilibria
Terminating at known equilibrium
Phase region boundary 30 at: 7.913E-01 7.700E+02
** A2B
BCC#1
Calculated. 9 equilibria
Terminating at known equilibrium
Phase region boundary 31 at: 2.448E-01 1.230E+03
** LIQUID
BCC#1
Calculated. 4 equilibria
Terminating at known equilibrium
Phase region boundary 32 at: 2.448E-01 1.230E+03
** LIQUID
BCC#1
Calculated 26 equilibria
Phase region boundary 33 at: 8.859E-01 1.230E+03
** LIQUID
FCC
Calculated. 2 equilibria
Terminating at known equilibrium
Phase region boundary 34 at: 8.859E-01 1.230E+03
** LIQUID
FCC
Calculated 29 equilibria
Phase region boundary 35 at: 6.414E-03 1.397E+03
LIQUID
** BCC#1
Calculated 11 equilibria
Phase region boundary 36 at: 6.414E-03 1.397E+03
LIQUID
** BCC#1
Calculated. 13 equilibria
Terminating at known equilibrium
Phase region boundary 37 at: 2.298E-01 1.244E+03
LIQUID
** BCC#1
Calculated 22 equilibria
Phase region boundary 38 at: 2.298E-01 1.244E+03
LIQUID
** BCC#1
Calculated. 4 equilibria
Terminating at known equilibrium
Phase region boundary 39 at: 6.122E-01 1.240E+03
LIQUID
** A2B
Calculated. 14 equilibria
Terminating at known equilibrium
Phase region boundary 40 at: 6.122E-01 1.240E+03
LIQUID
** A2B
Calculated. 8 equilibria
Terminating at known equilibrium
Phase region boundary 41 at: 9.927E-01 1.613E+03
LIQUID
** FCC
Calculated. 20 equilibria
Terminating at known equilibrium
Phase region boundary 42 at: 9.927E-01 1.613E+03
LIQUID
** FCC
Calculated 13 equilibria
*** BUFFER SAVED ON FILE: c:\jenkins\workspace\dev_pipeline\generate_console_examples\examples\tcex36a\tcex36.POLY3
CPU time for mapping 1 seconds
POLY: post
POLY-3 POSTPROCESSOR VERSION 3.2
Setting automatic diagram axes
POST: s-l d
POST: plot

POST:
POST: set-inter
POST:Hit RETURN to continue
POST: @@ Sometimes a very strange shape of the fcc phase here and no
POST: @@ equilibrium between liq, fcc and bcc at high B content.
POST: ba
POLY: ba

PARROT VERSION 5.3

Global minimization used as test only
PARROT: l-r C SCREEN

===================================================
OUTPUT FROM P A R R O T. DATE 2024.10.15 15:26:56

*** SUCCESSFUL OPTIMIZATION. ***

NUMBER OF ITERATIONS: 15

== OPTIMIZING CONDITIONS ==
RELATIVE STANDARD DEVIATIONS FOR EXPERIMENTS: N
MINIMUM SAVE ON FILE: Y
ERROR FOR INEQUALITIES = 1.00000000E+00
RELATIVE STEP FOR CALCULATION OF DERIVATIVES = 1.00000000E-04
ARGUMENTS FOR SUBROUTINE VA05AD (HSL)
MAXFUN = 30 DMAX = 1.00000000E+02 H = 1.00000000E-04
ACC = (INITIAL SUM OF SQUARES) * 1.00000000E-03

== OPTIMIZING VARIABLES ==
AVAILABLE VARIABLES ARE V1 TO V00
VAR. VALUE START VALUE SCALING FACTOR REL.STAND.DEV
V1 2.03113180E+04 2.02694367E+04 2.02694367E+04 1.11597628E-01
V2 -2.93492373E+01 -2.92138210E+01 -2.92138210E+01 1.03071126E-01
V11 -2.17760690E+04 -2.18126679E+04 -2.18126679E+04 2.13585832E-01
V12 1.52955146E+01 1.51783975E+01 1.51783975E+01 3.57095654E-01
V15 2.41721313E+04 1.99046006E+04 1.99046006E+04 1.91673115E-01
V16 -8.30986170E+00 -3.37369958E+00 -3.37369958E+00 1.38270419E+00
V17 3.09048526E+03 3.37316682E+03 3.37316682E+03 2.44072435E-01
V19 2.20466246E+04 -5.20290062E+04 -5.20290062E+04 3.12879370E-01
V20 -6.99364188E+00 5.03479313E+01 5.03479313E+01 2.63982590E-01
NUMBER OF OPTIMIZING VARIABLES : 9
ALL OTHER VARIABLES ARE FIX WITH THE VALUE ZERO
THE SUM OF SQUARES HAS CHANGED FROM 1.42229374E+01 TO 9.74771423E-03
DEGREES OF FREEDOM 16. REDUCED SUM OF SQUARES 6.09232139E-04

$ ====== BLOCK NUMBER 1

DEFINED CONSTANTS
DX=2E-2, P0=101325, DH=500, DT=10
DEFINED FUNCTIONS AND VARIABLES%
HTR=HM(LIQUID)-HM(A2B)
1 T=1193 1193. 10. -0.3486 -3.4861E-02
1 W(LIQUID,B)=0.408 0.4077 2.00E-02 -3.1029E-04 -1.5515E-02
1 W(BCC#1,B)=0.13 0.1300 2.00E-02 -4.8140E-05 -2.4070E-03
2 T=1341 1341. 10. -1.4003E-02 -1.4003E-03
2 HTR=3727 3724. 5.00E+02 -3.232 -6.4649E-03
3 T=1049 1049. 10. 0.1281 1.2808E-02
3 W(LIQUID,A)=0.27 0.2703 2.00E-02 2.5958E-04 1.2979E-02
3 W(BCC#1,A)=9.3E-2 9.3177E-02 2.00E-02 1.7705E-04 8.8523E-03
5 T=726 725.3 10. -0.6794 -6.7937E-02
5 X(BCC#1,B)=3.7E-2 3.7176E-02 2.00E-02 1.7581E-04 8.7906E-03
5 X(BCC#2,A)=0.114 0.1134 2.00E-02 -5.6878E-04 -2.8439E-02
6 X(BCC#1,B)=3.7E-2 3.7366E-02 2.00E-02 3.6642E-04 1.8321E-02
6 X(BCC#2,A)=0.114 0.1139 2.00E-02 -1.0238E-04 -5.1192E-03
10 W(LIQUID,A)=2E-2 1.9547E-02 2.00E-02 -4.5315E-04 -2.2657E-02
11 W(LIQUID,A)=4.2E-2 4.1817E-02 2.00E-02 -1.8256E-04 -9.1282E-03
12 W(LIQUID,A)=6.5E-2 6.4885E-02 2.00E-02 -1.1462E-04 -5.7311E-03
13 W(LIQUID,A)=9.3E-2 9.2683E-02 2.00E-02 -3.1678E-04 -1.5839E-02
20 W(LIQUID,A)=0.104 0.1038 2.00E-02 -2.1584E-04 -1.0792E-02
20 W(FCC,A)=3.8E-2 3.8177E-02 2.00E-02 1.7674E-04 8.8372E-03
21 W(LIQUID,A)=0.136 0.1365 2.00E-02 5.0712E-04 2.5356E-02
21 W(FCC,A)=4.7E-2 4.7106E-02 2.00E-02 1.0574E-04 5.2870E-03
22 W(LIQUID,A)=0.187 0.1867 2.00E-02 -2.5250E-04 -1.2625E-02
22 W(FCC,A)=5.9E-2 5.9094E-02 2.00E-02 9.4476E-05 4.7238E-03
23 W(LIQUID,A)=0.245 0.2449 2.00E-02 -6.5003E-05 -3.2501E-03
23 W(BCC#1,A)=8.5E-2 8.5109E-02 2.00E-02 1.0935E-04 5.4673E-03

PARROT:
PARROT: @@ Note that all other experiments are well fitted.
PARROT: @@ Try to improve by optimizing a little more...
PARROT: resc
PARROT: opt 30
Use 25 experiments, maximum is 2000
Use 664 real workspace, maximum is 50000
The following output is provided by subroutine VA05A

AT THE 0 TH ITERATION WE HAVE THE SUM OF SQUARES 9.74771423E-03

1 1.0000E+00 2 1.0000E+00 3 1.0000E+00 4 1.0000E+00 5 1.0000E+00
6 1.0000E+00 7 1.0000E+00 8 1.0000E+00 9 1.0000E+00
AT THE 1 ST ITERATION WE HAVE THE SUM OF SQUARES 9.46576010E-03
1 1.0001E+00 2 1.0000E+00 3 1.0000E+00 4 1.0000E+00 5 1.0000E+00
6 1.0000E+00 7 1.0000E+00 8 1.0000E+00 9 1.0000E+00
AT THE 2 ND ITERATION WE HAVE THE SUM OF SQUARES 1.01791091E-02
1 1.0001E+00 2 1.0001E+00 3 1.0000E+00 4 1.0000E+00 5 1.0000E+00
6 1.0000E+00 7 1.0000E+00 8 1.0000E+00 9 1.0000E+00
AT THE 3 RD ITERATION WE HAVE THE SUM OF SQUARES 1.12809525E-02
1 1.0001E+00 2 1.0000E+00 3 1.0001E+00 4 1.0000E+00 5 1.0000E+00
6 1.0000E+00 7 1.0000E+00 8 1.0000E+00 9 1.0000E+00
AT THE 4 TH ITERATION WE HAVE THE SUM OF SQUARES 8.64392974E-03
1 1.0001E+00 2 1.0000E+00 3 1.0000E+00 4 1.0001E+00 5 1.0000E+00
6 1.0000E+00 7 1.0000E+00 8 1.0000E+00 9 1.0000E+00
AT THE 5 TH ITERATION WE HAVE THE SUM OF SQUARES 8.98645711E-03
1 1.0001E+00 2 1.0000E+00 3 1.0000E+00 4 1.0001E+00 5 1.0001E+00
6 1.0000E+00 7 1.0000E+00 8 1.0000E+00 9 1.0000E+00
AT THE 6 TH ITERATION WE HAVE THE SUM OF SQUARES 8.57965282E-03
1 1.0001E+00 2 1.0000E+00 3 1.0000E+00 4 1.0001E+00 5 1.0000E+00
6 1.0001E+00 7 1.0000E+00 8 1.0000E+00 9 1.0000E+00
AT THE 7 TH ITERATION WE HAVE THE SUM OF SQUARES 8.57610937E-03
1 1.0001E+00 2 1.0000E+00 3 1.0000E+00 4 1.0001E+00 5 1.0000E+00
6 1.0001E+00 7 1.0001E+00 8 1.0000E+00 9 1.0000E+00
AT THE 8 TH ITERATION WE HAVE THE SUM OF SQUARES 8.57253859E-03
1 1.0001E+00 2 1.0000E+00 3 1.0000E+00 4 1.0001E+00 5 1.0000E+00
6 1.0001E+00 7 1.0001E+00 8 1.0001E+00 9 1.0000E+00
AT THE 9 TH ITERATION WE HAVE THE SUM OF SQUARES 8.57188287E-03
1 1.0001E+00 2 1.0000E+00 3 1.0000E+00 4 1.0001E+00 5 1.0000E+00
6 1.0001E+00 7 1.0001E+00 8 1.0001E+00 9 1.0001E+00
AT THE 10 TH ITERATION WE HAVE THE SUM OF SQUARES 7.44809155E-03
1 1.0003E+00 2 1.0000E+00 3 9.9986E-01 4 1.0002E+00 5 9.9991E-01
6 1.0001E+00 7 1.0001E+00 8 1.0001E+00 9 1.0001E+00
AT THE 11 TH ITERATION WE HAVE THE SUM OF SQUARES 7.00397249E-03
1 1.0003E+00 2 9.9999E-01 3 9.9987E-01 4 1.0002E+00 5 9.9989E-01
6 1.0000E+00 7 1.0001E+00 8 1.0002E+00 9 1.0003E+00
AT THE 12 TH ITERATION WE HAVE THE SUM OF SQUARES 6.60595343E-03
1 1.0004E+00 2 1.0001E+00 3 9.9985E-01 4 1.0003E+00 5 9.9985E-01
6 9.9976E-01 7 9.9998E-01 8 1.0004E+00 9 1.0007E+00
AT THE 13 TH ITERATION WE HAVE THE SUM OF SQUARES 6.17366480E-03
1 1.0004E+00 2 1.0000E+00 3 9.9988E-01 4 1.0004E+00 5 9.9974E-01
6 9.9928E-01 7 9.9982E-01 8 1.0008E+00 9 1.0016E+00
AT THE 14 TH ITERATION WE HAVE THE SUM OF SQUARES 5.66783570E-03
1 1.0005E+00 2 1.0001E+00 3 9.9991E-01 4 1.0006E+00 5 9.9953E-01
6 9.9831E-01 7 9.9949E-01 8 1.0017E+00 9 1.0033E+00
AT THE 15 TH ITERATION WE HAVE THE SUM OF SQUARES 5.09632619E-03
1 1.0006E+00 2 1.0000E+00 3 9.9999E-01 4 1.0008E+00 5 9.9904E-01
6 9.9636E-01 7 9.9884E-01 8 1.0034E+00 9 1.0067E+00
AT THE 16 TH ITERATION WE HAVE THE SUM OF SQUARES 4.81234016E-03
1 1.0006E+00 2 9.9994E-01 3 1.0001E+00 4 1.0012E+00 5 9.9829E-01
6 9.9334E-01 7 9.9782E-01 8 1.0060E+00 9 1.0120E+00
THE FINAL SOLUTION CALCULATED BY VA05A REQUIRED 16 iterations
1 1.0006E+00 2 9.9994E-01 3 1.0001E+00 4 1.0012E+00 5 9.9829E-01
6 9.9334E-01 7 9.9782E-01 8 1.0060E+00 9 1.0120E+00
1 -3.1865E-02 2 -1.3193E-02 3 -4.4272E-03 4 1.7361E-03 5 -1.5956E-02
6 1.5790E-02 7 1.4972E-02 8 3.8578E-03 9 -3.8165E-03 10 2.0927E-02
11 -9.7839E-03 12 2.1463E-02 13 -8.4745E-03 14 -2.0909E-02 15 -6.0983E-03
16 -2.0333E-03 17 -1.2077E-02 18 -7.2010E-03 19 1.0768E-02 20 2.7874E-02
21 4.8281E-03 22 -1.3188E-02 23 -2.7045E-03 24 -1.7201E-03 25 1.8283E-05
THE SUM OF SQUARES IS 4.81234016E-03
PARROT: l-r C SCREEN

===================================================
OUTPUT FROM P A R R O T. DATE 2024.10.15 15:26:56

*** SUCCESSFUL OPTIMIZATION. ***

NUMBER OF ITERATIONS: 17

== OPTIMIZING CONDITIONS ==
 RELATIVE STANDARD DEVIATIONS FOR EXPERIMENTS: N
MINIMUM SAVE ON FILE: Y
ERROR FOR INEQUALITIES = 1.00000000E+00
RELATIVE STEP FOR CALCULATION OF DERIVATIVES = 1.00000000E-04
ARGUMENTS FOR SUBROUTINE VA05AD (HSL)
MAXFUN = 30 DMAX = 1.00000000E+02 H = 1.00000000E-04
ACC = (INITIAL SUM OF SQUARES) * 1.00000000E-03

== OPTIMIZING VARIABLES ==
AVAILABLE VARIABLES ARE V1 TO V00
VAR. VALUE START VALUE SCALING FACTOR REL.STAND.DEV
V1 2.03241479E+04 2.03113180E+04 2.03113180E+04 1.07789708E-01
V2 -2.93474146E+01 -2.93492373E+01 -2.93492373E+01 9.90180261E-02
V11 -2.17781795E+04 -2.17760690E+04 -2.17760690E+04 2.12187884E-01
V12 1.53144658E+01 1.52955146E+01 1.52955146E+01 3.48644599E-01
V15 2.41307634E+04 2.41721313E+04 2.41721313E+04 1.52757734E-01
V16 -8.25451487E+00 -8.30986170E+00 -8.30986170E+00 5.44739858E-01
V17 3.08373773E+03 3.09048526E+03 3.09048526E+03 2.65207564E-01
V19 2.21799142E+04 2.20466246E+04 2.20466246E+04 7.22763147E-01
V20 -7.07722006E+00 -6.99364188E+00 -6.99364188E+00 1.85433066E+00
NUMBER OF OPTIMIZING VARIABLES : 9
ALL OTHER VARIABLES ARE FIX WITH THE VALUE ZERO
THE SUM OF SQUARES HAS CHANGED FROM 9.74771423E-03 TO 4.81234016E-03
DEGREES OF FREEDOM 16. REDUCED SUM OF SQUARES 3.00771260E-04

$ ====== BLOCK NUMBER 1

DEFINED CONSTANTS
DX=2E-2, P0=101325, DH=500, DT=10
DEFINED FUNCTIONS AND VARIABLES%
HTR=HM(LIQUID)-HM(A2B)
1 T=1193 1193. 10. -0.3187 -3.1865E-02
1 W(LIQUID,B)=0.408 0.4077 2.00E-02 -2.6385E-04 -1.3193E-02
1 W(BCC#1,B)=0.13 0.1299 2.00E-02 -8.8545E-05 -4.4272E-03
2 T=1341 1341. 10. 1.7361E-02 1.7361E-03
2 HTR=3727 3719. 5.00E+02 -7.978 -1.5956E-02
3 T=1049 1049. 10. 0.1579 1.5790E-02
3 W(LIQUID,A)=0.27 0.2703 2.00E-02 2.9945E-04 1.4972E-02
3 W(BCC#1,A)=9.3E-2 9.3077E-02 2.00E-02 7.7156E-05 3.8578E-03
5 T=726 726.0 10. -3.8165E-02 -3.8165E-03
5 X(BCC#1,B)=3.7E-2 3.7419E-02 2.00E-02 4.1853E-04 2.0927E-02
5 X(BCC#2,A)=0.114 0.1138 2.00E-02 -1.9568E-04 -9.7839E-03
6 X(BCC#1,B)=3.7E-2 3.7429E-02 2.00E-02 4.2926E-04 2.1463E-02
6 X(BCC#2,A)=0.114 0.1138 2.00E-02 -1.6949E-04 -8.4745E-03
10 W(LIQUID,A)=2E-2 1.9582E-02 2.00E-02 -4.1818E-04 -2.0909E-02
11 W(LIQUID,A)=4.2E-2 4.1878E-02 2.00E-02 -1.2197E-04 -6.0983E-03
12 W(LIQUID,A)=6.5E-2 6.4959E-02 2.00E-02 -4.0667E-05 -2.0333E-03
13 W(LIQUID,A)=9.3E-2 9.2758E-02 2.00E-02 -2.4154E-04 -1.2077E-02
20 W(LIQUID,A)=0.104 0.1039 2.00E-02 -1.4402E-04 -7.2010E-03
20 W(FCC,A)=3.8E-2 3.8215E-02 2.00E-02 2.1536E-04 1.0768E-02
21 W(LIQUID,A)=0.136 0.1366 2.00E-02 5.5747E-04 2.7874E-02
21 W(FCC,A)=4.7E-2 4.7097E-02 2.00E-02 9.6562E-05 4.8281E-03
22 W(LIQUID,A)=0.187 0.1867 2.00E-02 -2.6375E-04 -1.3188E-02
22 W(FCC,A)=5.9E-2 5.8946E-02 2.00E-02 -5.4089E-05 -2.7045E-03
23 W(LIQUID,A)=0.245 0.2450 2.00E-02 -3.4402E-05 -1.7201E-03
23 W(BCC#1,A)=8.5E-2 8.5000E-02 2.00E-02 3.6565E-07 1.8283E-05

PARROT:
PARROT:Hit RETURN to continue
PARROT: @@ Calculate the phase diagram again
PARROT: mac tcex36cpd
PARROT: set-echo
NO SUCH COMMAND, USE HELP
PARROT: @@ Calculate the phase diagram
PARROT: @@ This TCM should be run in PARROT
PARROT: go p-3
POLY:
POLY: @@ In PARROT, the global minimization is turned off automatically.
POLY: @@ Back in POLY-3, one needs to turn it on manually, but a warning
POLY: @@ message will be given.
POLY:
POLY: advanced-option global yes,,
Settings for global minimization:
*** WARNING *** Global equilibrium calculation may create new composition sets
and this may corrupt your PARROT work file (.PAR file).
Do not go back to PARROT but exit from POLY after your POLY calculations.
POLY:
POLY: def-com,,,,
POLY: s-a-v 1 w(b) 0 1,,,,
The condition W(B)=.1234 created
POLY: s-a-v 2 t 300 1700,,,,
The condition T=942.2 created
POLY: s-c t=500
POLY: l-c
W(B)=0.1234, T=500
DEGREES OF FREEDOM 2
POLY: c-e
Creating condition P=1E5
Creating condition N=1
Using global minimization procedure
Calculated 628 grid points in 0 s
Found the set of lowest grid points in 0 s
Calculated POLY solution 0 s, total time 0 s
POLY: save tcex36 y

This file contains results from a previous STEP or MAP command.

The SAVE command will save the current status of the program but destroy
the results from the previous STEP or MAP commands.
POLY: map
Version S mapping is selected
Generating start equilibrium 1
Generating start equilibrium 2
Generating start equilibrium 3
Generating start equilibrium 4
 Generating start equilibrium 5
Generating start equilibrium 6
Generating start equilibrium 7
Generating start equilibrium 8
Generating start equilibrium 9
Generating start equilibrium 10
Generating start equilibrium 11
Generating start equilibrium 12
Organizing start points
Using ADDED start equilibria
Generating start point 1
Generating start point 2
Generating start point 3
Generating start point 4
Generating start point 5
Generating start point 6
Generating start point 7
Generating start point 8
Generating start point 9
Generating start point 10
Working hard
Generating start point 11
Generating start point 12
Generating start point 13
Generating start point 14
Generating start point 15
Generating start point 16
Generating start point 17
Generating start point 18
Generating start point 19
Generating start point 20
Working hard
Generating start point 21
Generating start point 22
Generating start point 23
Generating start point 24
Generating start point 25
Generating start point 26
Generating start point 27
Generating start point 28
Phase region boundary 1 at: 7.140E-01 3.100E+02
BCC#1
** BCC#2
Calculated.. 2 equilibria
Terminating at axis limit.
Phase region boundary 2 at: 7.141E-01 3.000E+02
BCC#1
** BCC#2
Calculated. 14 equilibria
Phase region boundary 3 at: 6.821E-01 7.260E+02
** A2B
BCC#1
** BCC#2
Phase region boundary 4 at: 3.626E-01 7.260E+02
** A2B
BCC#1
Calculated. 15 equilibria
Phase region boundary 5 at: 3.769E-01 1.193E+03
** LIQUID
** A2B
BCC#1
Phase region boundary 6 at: 2.826E-01 1.193E+03
** LIQUID
BCC#1
Calculated 26 equilibria
Phase region boundary 7 at: 4.863E-01 1.193E+03
** LIQUID
A2B
Calculated. 33 equilibria
Phase region boundary 8 at: 6.500E-01 1.049E+03
** LIQUID
A2B
** BCC#1
Phase region boundary 9 at: 7.642E-01 1.049E+03
A2B
** BCC#1
Calculated. 11 equilibria
Terminating at known equilibrium
Phase region boundary 10 at: 8.276E-01 1.049E+03
LIQUID
** BCC#1
Calculated. 8 equilibria
Phase region boundary 11 at: 8.751E-01 1.204E+03
LIQUID
** BCC#1
** FCC
Phase region boundary 12 at: 8.804E-01 1.204E+03
LIQUID
** FCC
Calculated 29 equilibria
Phase region boundary 13 at: 9.358E-01 1.204E+03
BCC#1
** FCC
Calculated 17 equilibria
Phase region boundary 14 at: 7.140E-01 3.100E+02
BCC#1
** BCC#2
Calculated. 13 equilibria
Terminating at known equilibrium
Phase region boundary 15 at: 7.140E-01 3.100E+02
BCC#1
** BCC#2
Calculated.. 2 equilibria
Terminating at known equilibrium
Terminating at axis limit.
Phase region boundary 16 at: 7.140E-01 3.100E+02
BCC#1
** BCC#2
Calculated. 13 equilibria
Terminating at known equilibrium
Phase region boundary 17 at: 7.140E-01 3.100E+02
BCC#1
** BCC#2
Calculated.. 2 equilibria
Terminating at known equilibrium
Terminating at axis limit.
Phase region boundary 18 at: 7.140E-01 3.100E+02
BCC#1
** BCC#2
Calculated. 13 equilibria
Terminating at known equilibrium
Phase region boundary 19 at: 7.140E-01 3.100E+02
BCC#1
** BCC#2
Calculated.. 2 equilibria
Terminating at known equilibrium
Terminating at axis limit.
Phase region boundary 20 at: 7.140E-01 3.100E+02
BCC#1
** BCC#2
Calculated. 13 equilibria
Terminating at known equilibrium
Phase region boundary 21 at: 7.140E-01 3.100E+02
** BCC#1
BCC#2
Calculated.. 2 equilibria
Terminating at known equilibrium
Terminating at axis limit.
Phase region boundary 22 at: 7.140E-01 3.100E+02
** BCC#1
BCC#2
Calculated. 13 equilibria
Terminating at known equilibrium
Phase region boundary 23 at: 7.140E-01 3.100E+02
** BCC#1
BCC#2
Calculated.. 2 equilibria
Terminating at known equilibrium
Terminating at axis limit.
Phase region boundary 24 at: 7.140E-01 3.100E+02
** BCC#1
BCC#2
Calculated. 13 equilibria
Terminating at known equilibrium
Phase region boundary 25 at: 3.646E-01 7.700E+02
** A2B
BCC#1
Calculated 10 equilibria
Phase region boundary 26 at: 3.646E-01 7.700E+02
** A2B
BCC#1
Calculated. 3 equilibria
Terminating at known equilibrium
Phase region boundary 27 at: 3.646E-01 7.700E+02
** A2B
BCC#1
Calculated. 14 equilibria
Terminating at known equilibrium
Phase region boundary 28 at: 7.912E-01 7.700E+02
** A2B
BCC#1
Calculated 10 equilibria
Phase region boundary 29 at: 7.912E-01 7.700E+02
** A2B
BCC#1
Calculated. 3 equilibria
Terminating at known equilibrium
Phase region boundary 30 at: 7.912E-01 7.700E+02
** A2B
BCC#1
Calculated. 9 equilibria
Terminating at known equilibrium
Phase region boundary 31 at: 2.448E-01 1.230E+03
** LIQUID
BCC#1
Calculated. 4 equilibria
Terminating at known equilibrium
Phase region boundary 32 at: 2.448E-01 1.230E+03
** LIQUID
BCC#1
Calculated 26 equilibria
Phase region boundary 33 at: 8.860E-01 1.230E+03
** LIQUID
FCC
Calculated. 2 equilibria
Terminating at known equilibrium
 Phase region boundary 34 at: 8.860E-01 1.230E+03
** LIQUID
FCC
Calculated 29 equilibria
Phase region boundary 35 at: 6.414E-03 1.397E+03
LIQUID
** BCC#1
Calculated 12 equilibria
Phase region boundary 36 at: 6.414E-03 1.397E+03
LIQUID
** BCC#1
Calculated. 13 equilibria
Terminating at known equilibrium
Phase region boundary 37 at: 2.298E-01 1.244E+03
LIQUID
** BCC#1
Calculated 19 equilibria
Phase region boundary 38 at: 2.298E-01 1.244E+03
LIQUID
** BCC#1
Calculated. 4 equilibria
Terminating at known equilibrium
Phase region boundary 39 at: 6.122E-01 1.240E+03
LIQUID
** A2B
Calculated. 14 equilibria
Terminating at known equilibrium
Phase region boundary 40 at: 6.122E-01 1.240E+03
LIQUID
** A2B
Calculated. 8 equilibria
Terminating at known equilibrium
Phase region boundary 41 at: 9.927E-01 1.613E+03
LIQUID
** FCC
Calculated. 19 equilibria
Terminating at known equilibrium
Phase region boundary 42 at: 9.927E-01 1.613E+03
LIQUID
** FCC
Calculated 10 equilibria
*** BUFFER SAVED ON FILE: c:\jenkins\workspace\dev_pipeline\generate_console_examples\examples\tcex36a\tcex36.POLY3
CPU time for mapping 1 seconds
POLY: post
POLY-3 POSTPROCESSOR VERSION 3.2
Setting automatic diagram axes
POST: s-l d
POST: plot

POST:
POST: set-inter
POST:Hit RETURN to continue
POST: ba
POLY: ba

PARROT VERSION 5.3

Global minimization used as test only
PARROT: @@ Now there is an equilibrium between fcc, bcc and liquid
PARROT: @@ at high B. Restore equilibrium 4 on the POP file
PARROT: ed
ED_EXP: read 1
ED_EXP: s-e 4
Equilibrium number 4 , label AINV
ED_EXP: s-we 1
Equilibria (range) or label(s) /PRESENT/: PRESENT
ED_EXP: s-a-s
T /1203.09808/: 1200
Automatic start values for phase constituents? /N/: N

Phase LIQUID
Major constituent(s) /b/: b
 Phase BCC
Major constituent(s) /b/: b

Phase FCC
Major constituent(s) /b/: b
ED_EXP:
ED_EXP: c-e
Testing result with global minimization
13 ITS, CPU TIME USED 0 SECONDS
ED_EXP: l-e
OUTPUT TO SCREEN OR FILE /SCREEN/:
Options /VWCS/: VWCS
Output from POLY-3, equilibrium = 4, label AINV, database:
Conditions:
P=101325
FIXED PHASES
LIQUID=1 BCC#1=1 FCC=1
DEGREES OF FREEDOM 0
Temperature 1203.86 K ( 930.71 C), Pressure 1.013250E+05
Number of moles of components 3.00000E+00, Mass in grams 1.30108E+02
Total Gibbs energy -9.75173E+03, Enthalpy 1.98662E+04, Volume 0.00000E+00
Component Moles W-Fraction Activity Potential Ref.stat
A 6.6307E-01 1.0193E-01 3.9435E-01 -9.3141E+03 SER
B 2.3369E+00 8.9807E-01 8.5824E-01 -1.5302E+03 SER
FCC Status FIXED Driving force 0.0000E+00
Moles 1.0000E+00, Mass 4.5889E+01, Volume fraction 0.0000E+00 Mass fractions:
B 9.40282E-01 A 5.97178E-02
BCC#1 Status FIXED Driving force 0.0000E+00
Moles 1.0000E+00, Mass 4.5321E+01, Volume fraction 0.0000E+00 Mass fractions:
B 9.31176E-01 A 6.88242E-02
LIQUID Status FIXED Driving force 0.0000E+00
Moles 1.0000E+00, Mass 3.8897E+01, Volume fraction 0.0000E+00 Mass fractions:
B 8.09709E-01 A 1.90291E-01
EXPERIMENT T=1203:DT $1203.86:10 NO=1
EXPERIMENT W(LIQUID,A)=0.19:DX $0.190291:2E-2 NO=2
EXPERIMENT W(BCC#1,A)=6.9E-2:DX $6.88242E-2:2E-2 NO=3
EXPERIMENT W(FCC,A)=6E-2:DX $5.97178E-2:2E-2 NO=4
ED_EXP: @@ Now equilibrium 4 is on the high B side
ED_EXP: save
ED_EXP: ba
PARROT: resc
PARROT: opt 0
Use 29 experiments, maximum is 2000
Use 740 real workspace, maximum is 50000
PARROT: l-r C SCREEN

===================================================
OUTPUT FROM P A R R O T. DATE 2024.10.15 15:27:20

*** SUCCESSFUL OPTIMIZATION. ***

NUMBER OF ITERATIONS: 0

== OPTIMIZING CONDITIONS ==
RELATIVE STANDARD DEVIATIONS FOR EXPERIMENTS: N
MINIMUM SAVE ON FILE: Y
ERROR FOR INEQUALITIES = 1.00000000E+00
RELATIVE STEP FOR CALCULATION OF DERIVATIVES = 1.00000000E-04
ARGUMENTS FOR SUBROUTINE VA05AD (HSL)
MAXFUN = 0 DMAX = 1.00000000E+02 H = 1.00000000E-04
ACC = (INITIAL SUM OF SQUARES) * 1.00000000E-03

== OPTIMIZING VARIABLES ==
AVAILABLE VARIABLES ARE V1 TO V00
VAR. VALUE START VALUE SCALING FACTOR REL.STAND.DEV
V1 2.03241479E+04 2.03241479E+04 2.03241479E+04 0.00000000E+00
V2 -2.93474146E+01 -2.93474146E+01 -2.93474146E+01 0.00000000E+00
V11 -2.17781795E+04 -2.17781795E+04 -2.17781795E+04 0.00000000E+00
V12 1.53144658E+01 1.53144658E+01 1.53144658E+01 0.00000000E+00
V15 2.41307634E+04 2.41307634E+04 2.41307634E+04 0.00000000E+00
V16 -8.25451487E+00 -8.25451487E+00 -8.25451487E+00 0.00000000E+00
V17 3.08373773E+03 3.08373773E+03 3.08373773E+03 0.00000000E+00
V19 2.21799142E+04 2.21799142E+04 2.21799142E+04 0.00000000E+00
V20 -7.07722006E+00 -7.07722006E+00 -7.07722006E+00 0.00000000E+00
NUMBER OF OPTIMIZING VARIABLES : 9
ALL OTHER VARIABLES ARE FIX WITH THE VALUE ZERO
THE SUM OF SQUARES HAS CHANGED FROM 0.00000000E+00 TO 1.26423754E-02
DEGREES OF FREEDOM 20. REDUCED SUM OF SQUARES 6.32118771E-04

$ ====== BLOCK NUMBER 1

DEFINED CONSTANTS
DX=2E-2, P0=101325, DH=500, DT=10
DEFINED FUNCTIONS AND VARIABLES%
HTR=HM(LIQUID)-HM(A2B)
1 T=1193 1193. 10. -0.3187 -3.1865E-02
1 W(LIQUID,B)=0.408 0.4077 2.00E-02 -2.6385E-04 -1.3193E-02
1 W(BCC#1,B)=0.13 0.1299 2.00E-02 -8.8545E-05 -4.4272E-03
2 T=1341 1341. 10. 1.7361E-02 1.7361E-03
2 HTR=3727 3719. 5.00E+02 -7.978 -1.5956E-02
3 T=1049 1049. 10. 0.1579 1.5790E-02
3 W(LIQUID,A)=0.27 0.2703 2.00E-02 2.9945E-04 1.4972E-02
3 W(BCC#1,A)=9.3E-2 9.3077E-02 2.00E-02 7.7156E-05 3.8578E-03
4 T=1203 1204. 10. 0.8569 8.5688E-02
4 W(LIQUID,A)=0.19 0.1903 2.00E-02 2.9071E-04 1.4535E-02
4 W(BCC#1,A)=6.9E-2 6.8824E-02 2.00E-02 -1.7582E-04 -8.7909E-03
4 W(FCC,A)=6E-2 5.9718E-02 2.00E-02 -2.8217E-04 -1.4108E-02
5 T=726 726.0 10. -3.8165E-02 -3.8165E-03
5 X(BCC#1,B)=3.7E-2 3.7419E-02 2.00E-02 4.1853E-04 2.0927E-02
5 X(BCC#2,A)=0.114 0.1138 2.00E-02 -1.9568E-04 -9.7839E-03
6 X(BCC#1,B)=3.7E-2 3.7429E-02 2.00E-02 4.2926E-04 2.1463E-02
6 X(BCC#2,A)=0.114 0.1138 2.00E-02 -1.6949E-04 -8.4745E-03
10 W(LIQUID,A)=2E-2 1.9582E-02 2.00E-02 -4.1818E-04 -2.0909E-02
11 W(LIQUID,A)=4.2E-2 4.1878E-02 2.00E-02 -1.2197E-04 -6.0983E-03
12 W(LIQUID,A)=6.5E-2 6.4959E-02 2.00E-02 -4.0667E-05 -2.0333E-03
13 W(LIQUID,A)=9.3E-2 9.2758E-02 2.00E-02 -2.4154E-04 -1.2077E-02
20 W(LIQUID,A)=0.104 0.1039 2.00E-02 -1.4402E-04 -7.2010E-03
20 W(FCC,A)=3.8E-2 3.8215E-02 2.00E-02 2.1536E-04 1.0768E-02
21 W(LIQUID,A)=0.136 0.1366 2.00E-02 5.5747E-04 2.7874E-02
21 W(FCC,A)=4.7E-2 4.7097E-02 2.00E-02 9.6562E-05 4.8281E-03
22 W(LIQUID,A)=0.187 0.1867 2.00E-02 -2.6375E-04 -1.3188E-02
22 W(FCC,A)=5.9E-2 5.8946E-02 2.00E-02 -5.4089E-05 -2.7045E-03
23 W(LIQUID,A)=0.245 0.2450 2.00E-02 -3.4402E-05 -1.7201E-03
23 W(BCC#1,A)=8.5E-2 8.5000E-02 2.00E-02 3.6565E-07 1.8283E-05

PARROT:
PARROT:Hit RETURN to continue
PARROT: opt 30
Use 29 experiments, maximum is 2000
Use 740 real workspace, maximum is 50000
The following output is provided by subroutine VA05A

AT THE 0 TH ITERATION WE HAVE THE SUM OF SQUARES 1.26423754E-02

1 1.0000E+00 2 1.0000E+00 3 1.0000E+00 4 1.0000E+00 5 1.0000E+00
6 1.0000E+00 7 1.0000E+00 8 1.0000E+00 9 1.0000E+00
AT THE 1 ST ITERATION WE HAVE THE SUM OF SQUARES 1.34795830E-02
1 1.0001E+00 2 1.0000E+00 3 1.0000E+00 4 1.0000E+00 5 1.0000E+00
6 1.0000E+00 7 1.0000E+00 8 1.0000E+00 9 1.0000E+00
AT THE 2 ND ITERATION WE HAVE THE SUM OF SQUARES 1.53663149E-02
1 1.0000E+00 2 1.0001E+00 3 1.0000E+00 4 1.0000E+00 5 1.0000E+00
6 1.0000E+00 7 1.0000E+00 8 1.0000E+00 9 1.0000E+00
AT THE 3 RD ITERATION WE HAVE THE SUM OF SQUARES 1.28797470E-02
1 1.0000E+00 2 1.0000E+00 3 1.0001E+00 4 1.0000E+00 5 1.0000E+00
6 1.0000E+00 7 1.0000E+00 8 1.0000E+00 9 1.0000E+00
AT THE 4 TH ITERATION WE HAVE THE SUM OF SQUARES 1.32464533E-02
1 1.0000E+00 2 1.0000E+00 3 1.0000E+00 4 1.0001E+00 5 1.0000E+00
6 1.0000E+00 7 1.0000E+00 8 1.0000E+00 9 1.0000E+00
AT THE 5 TH ITERATION WE HAVE THE SUM OF SQUARES 1.08001101E-02
1 1.0000E+00 2 1.0000E+00 3 1.0000E+00 4 1.0000E+00 5 1.0001E+00
6 1.0000E+00 7 1.0000E+00 8 1.0000E+00 9 1.0000E+00
AT THE 6 TH ITERATION WE HAVE THE SUM OF SQUARES 1.15154845E-02
1 1.0000E+00 2 1.0000E+00 3 1.0000E+00 4 1.0000E+00 5 1.0001E+00
6 1.0001E+00 7 1.0000E+00 8 1.0000E+00 9 1.0000E+00
AT THE 7 TH ITERATION WE HAVE THE SUM OF SQUARES 1.09509580E-02
1 1.0000E+00 2 1.0000E+00 3 1.0000E+00 4 1.0000E+00 5 1.0001E+00
6 1.0000E+00 7 1.0001E+00 8 1.0000E+00 9 1.0000E+00
AT THE 8 TH ITERATION WE HAVE THE SUM OF SQUARES 1.22380784E-02
1 1.0000E+00 2 1.0000E+00 3 1.0000E+00 4 1.0000E+00 5 1.0001E+00
6 1.0000E+00 7 1.0000E+00 8 1.0001E+00 9 1.0000E+00
AT THE 9 TH ITERATION WE HAVE THE SUM OF SQUARES 1.03010001E-02
1 1.0000E+00 2 1.0000E+00 3 1.0000E+00 4 1.0000E+00 5 1.0001E+00
6 1.0000E+00 7 1.0000E+00 8 1.0000E+00 9 1.0001E+00
AT THE 10 TH ITERATION WE HAVE THE SUM OF SQUARES 6.86869168E-03
1 1.0000E+00 2 1.0000E+00 3 1.0000E+00 4 9.9998E-01 5 1.0003E+00
6 9.9991E-01 7 9.9998E-01 8 9.9981E-01 9 1.0002E+00
AT THE 11 TH ITERATION WE HAVE THE SUM OF SQUARES 6.73253702E-03
1 1.0000E+00 2 1.0001E+00 3 9.9991E-01 4 9.9983E-01 5 1.0003E+00
6 1.0000E+00 7 9.9992E-01 8 9.9986E-01 9 1.0004E+00
AT THE 12 TH ITERATION WE HAVE THE SUM OF SQUARES 6.56656915E-03
1 1.0001E+00 2 1.0001E+00 3 9.9970E-01 4 9.9952E-01 5 1.0003E+00
6 1.0002E+00 7 9.9981E-01 8 9.9993E-01 9 1.0008E+00
AT THE 13 TH ITERATION WE HAVE THE SUM OF SQUARES 6.33996778E-03
1 1.0003E+00 2 1.0003E+00 3 9.9930E-01 4 9.9888E-01 5 1.0004E+00
6 1.0006E+00 7 9.9958E-01 8 1.0001E+00 9 1.0017E+00
AT THE 14 TH ITERATION WE HAVE THE SUM OF SQUARES 6.07823399E-03
1 1.0007E+00 2 1.0006E+00 3 9.9852E-01 4 9.9761E-01 5 1.0004E+00
6 1.0015E+00 7 9.9912E-01 8 1.0005E+00 9 1.0034E+00
AT THE 15 TH ITERATION WE HAVE THE SUM OF SQUARES 5.98271436E-03
1 1.0010E+00 2 1.0010E+00 3 9.9763E-01 4 9.9616E-01 5 1.0005E+00
6 1.0024E+00 7 9.9860E-01 8 1.0009E+00 9 1.0053E+00
THE FINAL SOLUTION CALCULATED BY VA05A REQUIRED 15 iterations
1 1.0010E+00 2 1.0010E+00 3 9.9763E-01 4 9.9616E-01 5 1.0005E+00
6 1.0024E+00 7 9.9860E-01 8 1.0009E+00 9 1.0053E+00
1 -3.4110E-02 2 -1.6134E-02 3 -4.8976E-03 4 2.9028E-03 5 -7.2607E-03
6 1.1782E-02 7 1.1607E-02 8 3.8729E-03 9 7.2213E-03 10 2.9067E-02
11 -5.8157E-03 12 -5.4689E-03 13 -2.8369E-03 14 2.3683E-02 15 -9.7509E-03
16 2.4082E-02 17 -8.7767E-03 18 -2.1085E-02 19 -6.5180E-03 20 -2.7324E-03
21 -1.3089E-02 22 -8.3120E-03 23 1.2190E-02 24 2.6627E-02 25 7.4285E-03
26 -1.3946E-02 27 2.4126E-03 28 -7.2773E-03 29 -1.5808E-03
THE SUM OF SQUARES IS 5.98271436E-03
PARROT: l-r C SCREEN

===================================================
OUTPUT FROM P A R R O T. DATE 2024.10.15 15:27:20

*** SUCCESSFUL OPTIMIZATION. ***

NUMBER OF ITERATIONS: 16
 == OPTIMIZING CONDITIONS ==
RELATIVE STANDARD DEVIATIONS FOR EXPERIMENTS: N
MINIMUM SAVE ON FILE: Y
ERROR FOR INEQUALITIES = 1.00000000E+00
RELATIVE STEP FOR CALCULATION OF DERIVATIVES = 1.00000000E-04
ARGUMENTS FOR SUBROUTINE VA05AD (HSL)
MAXFUN = 30 DMAX = 1.00000000E+02 H = 1.00000000E-04
ACC = (INITIAL SUM OF SQUARES) * 1.00000000E-03

== OPTIMIZING VARIABLES ==
AVAILABLE VARIABLES ARE V1 TO V00
VAR. VALUE START VALUE SCALING FACTOR REL.STAND.DEV
V1 2.03454575E+04 2.03241479E+04 2.03241479E+04 1.02425056E-01
V2 -2.93769523E+01 -2.93474146E+01 -2.93474146E+01 9.37773959E-02
V11 -2.17266504E+04 -2.17781795E+04 -2.17781795E+04 2.00756538E-01
V12 1.52556784E+01 1.53144658E+01 1.53144658E+01 3.29254783E-01
V15 2.41427067E+04 2.41307634E+04 2.41307634E+04 1.34941842E-01
V16 -8.27426942E+00 -8.25451487E+00 -8.25451487E+00 4.84810437E-01
V17 3.07943184E+03 3.08373773E+03 3.08373773E+03 2.31437251E-01
V19 2.21987820E+04 2.21799142E+04 2.21799142E+04 5.66916491E-01
V20 -7.11452781E+00 -7.07722006E+00 -7.07722006E+00 1.53543822E+00
NUMBER OF OPTIMIZING VARIABLES : 9
ALL OTHER VARIABLES ARE FIX WITH THE VALUE ZERO
THE SUM OF SQUARES HAS CHANGED FROM 1.26423754E-02 TO 5.98271436E-03
DEGREES OF FREEDOM 20. REDUCED SUM OF SQUARES 2.99135718E-04

$ ====== BLOCK NUMBER 1

DEFINED CONSTANTS
DX=2E-2, P0=101325, DH=500, DT=10
DEFINED FUNCTIONS AND VARIABLES%
HTR=HM(LIQUID)-HM(A2B)
1 T=1193 1193. 10. -0.3411 -3.4110E-02
1 W(LIQUID,B)=0.408 0.4077 2.00E-02 -3.2268E-04 -1.6134E-02
1 W(BCC#1,B)=0.13 0.1299 2.00E-02 -9.7952E-05 -4.8976E-03
2 T=1341 1341. 10. 2.9028E-02 2.9028E-03
2 HTR=3727 3723. 5.00E+02 -3.630 -7.2607E-03
3 T=1049 1049. 10. 0.1178 1.1782E-02
3 W(LIQUID,A)=0.27 0.2702 2.00E-02 2.3215E-04 1.1607E-02
3 W(BCC#1,A)=9.3E-2 9.3077E-02 2.00E-02 7.7458E-05 3.8729E-03
4 T=1203 1203. 10. 7.2213E-02 7.2213E-03
4 W(LIQUID,A)=0.19 0.1906 2.00E-02 5.8134E-04 2.9067E-02
4 W(BCC#1,A)=6.9E-2 6.8884E-02 2.00E-02 -1.1631E-04 -5.8157E-03
4 W(FCC,A)=6E-2 5.9891E-02 2.00E-02 -1.0938E-04 -5.4689E-03
5 T=726 726.0 10. -2.8369E-02 -2.8369E-03
5 X(BCC#1,B)=3.7E-2 3.7474E-02 2.00E-02 4.7365E-04 2.3683E-02
5 X(BCC#2,A)=0.114 0.1138 2.00E-02 -1.9502E-04 -9.7509E-03
6 X(BCC#1,B)=3.7E-2 3.7482E-02 2.00E-02 4.8165E-04 2.4082E-02
6 X(BCC#2,A)=0.114 0.1138 2.00E-02 -1.7553E-04 -8.7767E-03
10 W(LIQUID,A)=2E-2 1.9578E-02 2.00E-02 -4.2170E-04 -2.1085E-02
11 W(LIQUID,A)=4.2E-2 4.1870E-02 2.00E-02 -1.3036E-04 -6.5180E-03
12 W(LIQUID,A)=6.5E-2 6.4945E-02 2.00E-02 -5.4648E-05 -2.7324E-03
13 W(LIQUID,A)=9.3E-2 9.2738E-02 2.00E-02 -2.6178E-04 -1.3089E-02
20 W(LIQUID,A)=0.104 0.1038 2.00E-02 -1.6624E-04 -8.3120E-03
20 W(FCC,A)=3.8E-2 3.8244E-02 2.00E-02 2.4381E-04 1.2190E-02
21 W(LIQUID,A)=0.136 0.1365 2.00E-02 5.3254E-04 2.6627E-02
21 W(FCC,A)=4.7E-2 4.7149E-02 2.00E-02 1.4857E-04 7.4285E-03
22 W(LIQUID,A)=0.187 0.1867 2.00E-02 -2.7892E-04 -1.3946E-02
22 W(FCC,A)=5.9E-2 5.9048E-02 2.00E-02 4.8251E-05 2.4126E-03
23 W(LIQUID,A)=0.245 0.2449 2.00E-02 -1.4555E-04 -7.2773E-03
23 W(BCC#1,A)=8.5E-2 8.4968E-02 2.00E-02 -3.1616E-05 -1.5808E-03

PARROT:
PARROT:
PARROT:Hit RETURN to continue
PARROT: @@ Now optimize all parameters and all experiments
PARROT: l-a-v
OUTPUT TO SCREEN OR FILE /SCREEN/:

== OPTIMIZING VARIABLES ==
AVAILABLE VARIABLES ARE V1 TO V00
VAR. VALUE START VALUE SCALING FACTOR REL.STAND.DEV
V1 2.03454575E+04 2.03241479E+04 2.03241479E+04 1.02425056E-01
V2 -2.93769523E+01 -2.93474146E+01 -2.93474146E+01 9.37773959E-02
V11 -2.17266504E+04 -2.17781795E+04 -2.17781795E+04 2.00756538E-01
V12 1.52556784E+01 1.53144658E+01 1.53144658E+01 3.29254783E-01
V15 2.41427067E+04 2.41307634E+04 2.41307634E+04 1.34941842E-01
V16 -8.27426942E+00 -8.25451487E+00 -8.25451487E+00 4.84810437E-01
V17 3.07943184E+03 3.08373773E+03 3.08373773E+03 2.31437251E-01
V19 2.21987820E+04 2.21799142E+04 2.21799142E+04 5.66916491E-01
V20 -7.11452781E+00 -7.07722006E+00 -7.07722006E+00 1.53543822E+00
NUMBER OF OPTIMIZING VARIABLES : 9
ALL OTHER VARIABLES ARE FIX WITH THE VALUE ZERO
THE SUM OF SQUARES HAS CHANGED FROM 1.26423754E-02 TO 5.98271436E-03
DEGREES OF FREEDOM 20. REDUCED SUM OF SQUARES 2.99135718E-04
PARROT: s-o-v 11-12
PARROT: ed
ED_EXP: read 1
ED_EXP: c-a
Eq Lab Iter Weight Temp Exp Fix phases or comments
1 AINV 2 1. 1192.7 LIQUID A2B BCC
2 AINV 2 1. 1341.0 LIQUID A2B
3 AINV 2 1. 1049.1 LIQUID A2B BCC
4 AINV 2 1. 1203.1 LIQUID BCC FCC
5 AINV 2 1. 726.0 A2B BCC BCC#2
6 AINV 2 1. 726.0 BCC BCC#2
10 ALF 2 1. 1594.0 LIQUID FCC
11 ALF 2 1. 1548.0 LIQUID FCC
12 ALF 2 1. 1499.0 LIQUID FCC
13 ALF 2 1. 1438.0 LIQUID FCC
 20 ATIE 2 1. 1413.0 LIQUID FCC
21 ATIE 2 1. 1337.0 LIQUID FCC
22 ATIE 2 1. 1213.0 LIQUID FCC
23 ATIE 2 1. 1100.0 LIQUID BCC
100 AA < unused > 1573.0 LIQUID
101 AA < unused > 1573.0 LIQUID
102 AA < unused > 1573.0 LIQUID
103 AA < unused > 1573.0 LIQUID
104 AA < unused > 1573.0 LIQUID
105 AA < unused > 1573.0 LIQUID
106 AA < unused > 1573.0 LIQUID
107 AA < unused > 1573.0 LIQUID
108 AA < unused > 1573.0 LIQUID
110 AH < unused > 1773.0 LIQUID
111 AH < unused > 1773.0 LIQUID
112 AH < unused > 1773.0 LIQUID
113 AH < unused > 1773.0 LIQUID
114 AH < unused > 1773.0 LIQUID
115 AH < unused > 1773.0 LIQUID
116 AH < unused > 1773.0 LIQUID
117 AH < unused > 1773.0 LIQUID
118 AH < unused > 1773.0 LIQUID
ED_EXP: s-we 1 100-118
ED_EXP: s-e 1
Equilibrium number 1 , label AINV
ED_EXP: c-a
Eq Lab Iter Weight Temp Exp Fix phases or comments
1 AINV 2 1. 1192.7 LIQUID A2B BCC
2 AINV 2 1. 1341.0 LIQUID A2B
3 AINV 2 1. 1049.1 LIQUID A2B BCC
4 AINV 2 1. 1203.1 LIQUID BCC FCC
5 AINV 2 1. 726.0 A2B BCC BCC#2
6 AINV 2 1. 726.0 BCC BCC#2
10 ALF 2 1. 1594.0 LIQUID FCC
11 ALF 2 1. 1548.0 LIQUID FCC
12 ALF 2 1. 1499.0 LIQUID FCC
13 ALF 2 1. 1438.0 LIQUID FCC
20 ATIE 2 1. 1413.0 LIQUID FCC
21 ATIE 2 1. 1337.0 LIQUID FCC
22 ATIE 2 1. 1213.0 LIQUID FCC
23 ATIE 2 1. 1100.0 LIQUID BCC
100 AA 2 1. 1573.0 LIQUID
101 AA 2 1. 1573.0 LIQUID
102 AA 2 1. 1573.0 LIQUID
103 AA 2 1. 1573.0 LIQUID
104 AA 2 1. 1573.0 LIQUID
105 AA 2 1. 1573.0 LIQUID
106 AA 2 1. 1573.0 LIQUID
107 AA 2 1. 1573.0 LIQUID
108 AA 2 1. 1573.0 LIQUID
110 AH 2 1. 1773.0 LIQUID
111 AH 2 1. 1773.0 LIQUID
112 AH 2 1. 1773.0 LIQUID
113 AH 2 1. 1773.0 LIQUID
114 AH 2 1. 1773.0 LIQUID
115 AH 2 1. 1773.0 LIQUID
116 AH 2 1. 1773.0 LIQUID
117 AH 2 1. 1773.0 LIQUID
118 AH 2 1. 1773.0 LIQUID
ED_EXP: save
ED_EXP: ba
PARROT: opt 30
Use 47 experiments, maximum is 2000
Use 1082 real workspace, maximum is 50000
The following output is provided by subroutine VA05A

AT THE 0 TH ITERATION WE HAVE THE SUM OF SQUARES 8.33570265E-02

1 1.0010E+00 2 1.0010E+00 3 1.0000E+00 4 1.0000E+00 5 1.0005E+00
6 1.0024E+00 7 9.9860E-01 8 1.0009E+00 9 1.0053E+00
AT THE 1 ST ITERATION WE HAVE THE SUM OF SQUARES 8.41937044E-02
1 1.0011E+00 2 1.0010E+00 3 1.0000E+00 4 1.0000E+00 5 1.0005E+00
6 1.0024E+00 7 9.9860E-01 8 1.0009E+00 9 1.0053E+00
AT THE 2 ND ITERATION WE HAVE THE SUM OF SQUARES 8.60717819E-02
1 1.0010E+00 2 1.0011E+00 3 1.0000E+00 4 1.0000E+00 5 1.0005E+00
6 1.0024E+00 7 9.9860E-01 8 1.0009E+00 9 1.0053E+00
AT THE 3 RD ITERATION WE HAVE THE SUM OF SQUARES 8.25035987E-02
1 1.0010E+00 2 1.0010E+00 3 1.0001E+00 4 1.0000E+00 5 1.0005E+00
6 1.0024E+00 7 9.9860E-01 8 1.0009E+00 9 1.0053E+00
AT THE 4 TH ITERATION WE HAVE THE SUM OF SQUARES 8.29656474E-02
1 1.0010E+00 2 1.0010E+00 3 1.0001E+00 4 1.0001E+00 5 1.0005E+00
6 1.0024E+00 7 9.9860E-01 8 1.0009E+00 9 1.0053E+00
AT THE 5 TH ITERATION WE HAVE THE SUM OF SQUARES 8.28360164E-02
1 1.0010E+00 2 1.0010E+00 3 1.0001E+00 4 1.0000E+00 5 1.0006E+00
6 1.0024E+00 7 9.9860E-01 8 1.0009E+00 9 1.0053E+00
AT THE 6 TH ITERATION WE HAVE THE SUM OF SQUARES 8.24869746E-02
1 1.0010E+00 2 1.0010E+00 3 1.0001E+00 4 1.0000E+00 5 1.0005E+00
6 1.0025E+00 7 9.9860E-01 8 1.0009E+00 9 1.0053E+00
AT THE 7 TH ITERATION WE HAVE THE SUM OF SQUARES 8.24932705E-02
1 1.0010E+00 2 1.0010E+00 3 1.0001E+00 4 1.0000E+00 5 1.0005E+00
6 1.0025E+00 7 9.9870E-01 8 1.0009E+00 9 1.0053E+00
AT THE 8 TH ITERATION WE HAVE THE SUM OF SQUARES 8.26745408E-02
1 1.0010E+00 2 1.0010E+00 3 1.0001E+00 4 1.0000E+00 5 1.0005E+00
6 1.0025E+00 7 9.9860E-01 8 1.0010E+00 9 1.0053E+00
AT THE 9 TH ITERATION WE HAVE THE SUM OF SQUARES 8.24684053E-02
1 1.0010E+00 2 1.0010E+00 3 1.0001E+00 4 1.0000E+00 5 1.0005E+00
6 1.0025E+00 7 9.9860E-01 8 1.0009E+00 9 1.0054E+00
AT THE 10 TH ITERATION WE HAVE THE SUM OF SQUARES 8.18224864E-02
1 1.0010E+00 2 1.0011E+00 3 1.0001E+00 4 9.9998E-01 5 1.0005E+00
6 1.0026E+00 7 9.9862E-01 8 1.0008E+00 9 1.0053E+00
AT THE 11 TH ITERATION WE HAVE THE SUM OF SQUARES 8.12660409E-02
1 1.0010E+00 2 1.0010E+00 3 1.0002E+00 4 9.9994E-01 5 1.0005E+00
6 1.0026E+00 7 9.9863E-01 8 1.0008E+00 9 1.0053E+00
AT THE 12 TH ITERATION WE HAVE THE SUM OF SQUARES 8.05808485E-02
 1 1.0010E+00 2 1.0011E+00 3 1.0002E+00 4 9.9991E-01 5 1.0005E+00
6 1.0028E+00 7 9.9866E-01 8 1.0007E+00 9 1.0052E+00
AT THE 13 TH ITERATION WE HAVE THE SUM OF SQUARES 7.96879372E-02
1 1.0011E+00 2 1.0011E+00 3 1.0002E+00 4 9.9982E-01 5 1.0006E+00
6 1.0030E+00 7 9.9872E-01 8 1.0006E+00 9 1.0050E+00
AT THE 14 TH ITERATION WE HAVE THE SUM OF SQUARES 7.83108965E-02
1 1.0011E+00 2 1.0012E+00 3 1.0002E+00 4 9.9969E-01 5 1.0007E+00
6 1.0036E+00 7 9.9884E-01 8 1.0002E+00 9 1.0046E+00
AT THE 15 TH ITERATION WE HAVE THE SUM OF SQUARES 7.61191326E-02
1 1.0012E+00 2 1.0014E+00 3 1.0002E+00 4 9.9942E-01 5 1.0009E+00
6 1.0048E+00 7 9.9909E-01 8 9.9962E-01 9 1.0039E+00
AT THE 16 TH ITERATION WE HAVE THE SUM OF SQUARES 7.26636711E-02
1 1.0014E+00 2 1.0017E+00 3 1.0003E+00 4 9.9891E-01 5 1.0013E+00
6 1.0072E+00 7 9.9960E-01 8 9.9838E-01 9 1.0024E+00
AT THE 17 TH ITERATION WE HAVE THE SUM OF SQUARES 6.84347890E-02
1 1.0019E+00 2 1.0023E+00 3 1.0003E+00 4 9.9787E-01 5 1.0022E+00
6 1.0120E+00 7 1.0006E+00 8 9.9591E-01 9 9.9959E-01
AT THE 18 TH ITERATION WE HAVE THE SUM OF SQUARES 6.73854818E-02
1 1.0022E+00 2 1.0028E+00 3 1.0003E+00 4 9.9703E-01 5 1.0030E+00
6 1.0160E+00 7 1.0014E+00 8 9.9405E-01 9 9.9767E-01
THE FINAL SOLUTION CALCULATED BY VA05A REQUIRED 18 iterations
1 1.0022E+00 2 1.0028E+00 3 1.0003E+00 4 9.9703E-01 5 1.0030E+00
6 1.0160E+00 7 1.0014E+00 8 9.9405E-01 9 9.9767E-01
1 -5.7840E-02 2 -9.3600E-03 3 1.4182E-02 4 2.0795E-02 5 -2.5749E-02
6 -5.2102E-02 7 1.9270E-02 8 2.6821E-02 9 1.3107E-02 10 2.7155E-02
11 8.7712E-03 12 1.3244E-02 13 -4.8660E-02 14 2.1787E-02 15 4.7259E-03
16 2.8667E-02 17 2.1548E-02 18 -2.2040E-02 19 -8.2405E-03 20 -4.9758E-03
21 -1.5646E-02 22 -1.0901E-02 23 1.5212E-02 24 2.4270E-02 25 1.4695E-02
26 -1.4884E-02 27 2.0284E-02 28 -1.2749E-02 29 1.5398E-02 30 -9.5907E-03
31 -1.6831E-02 32 2.7436E-02 33 8.7019E-02 34 1.2434E-01 35 1.0168E-01
36 -1.7318E-02 37 7.0579E-02 38 -1.9476E-02 39 1.6076E-02 40 4.5469E-02
41 4.8178E-02 42 4.6204E-02 43 4.1546E-02 44 3.4204E-02 45 2.2178E-02
46 7.4692E-03 47 -1.1924E-02
THE SUM OF SQUARES IS 6.73854818E-02
PARROT: l-r C SCREEN

===================================================
OUTPUT FROM P A R R O T. DATE 2024.10.15 15:27:20

*** SUCCESSFUL OPTIMIZATION. ***

NUMBER OF ITERATIONS: 19

== OPTIMIZING CONDITIONS ==
RELATIVE STANDARD DEVIATIONS FOR EXPERIMENTS: N
MINIMUM SAVE ON FILE: Y
ERROR FOR INEQUALITIES = 1.00000000E+00
RELATIVE STEP FOR CALCULATION OF DERIVATIVES = 1.00000000E-04
ARGUMENTS FOR SUBROUTINE VA05AD (HSL)
MAXFUN = 30 DMAX = 1.00000000E+02 H = 1.00000000E-04
ACC = (INITIAL SUM OF SQUARES) * 1.00000000E-03

== OPTIMIZING VARIABLES ==
AVAILABLE VARIABLES ARE V1 TO V00
VAR. VALUE START VALUE SCALING FACTOR REL.STAND.DEV
V1 2.03690179E+04 2.03241479E+04 2.03241479E+04 2.99180593E-02
V2 -2.94289024E+01 -2.93474146E+01 -2.93474146E+01 2.27345072E-02
V11 -2.17329087E+04 -2.17266504E+04 -2.17266504E+04 3.48585256E-02
V12 1.52104360E+01 1.52556784E+01 1.52556784E+01 5.50983410E-02
V15 2.42024574E+04 2.41307634E+04 2.41307634E+04 8.32025767E-02
V16 -8.38635734E+00 -8.25451487E+00 -8.25451487E+00 2.56507894E-01
V17 3.08808414E+03 3.08373773E+03 3.08373773E+03 2.30206899E-01
V19 2.20479620E+04 2.21799142E+04 2.21799142E+04 4.85909984E-01
V20 -7.06072567E+00 -7.07722006E+00 -7.07722006E+00 1.21873186E+00
NUMBER OF OPTIMIZING VARIABLES : 9
ALL OTHER VARIABLES ARE FIX WITH THE VALUE ZERO
THE SUM OF SQUARES HAS CHANGED FROM 8.33570265E-02 TO 6.73854818E-02
DEGREES OF FREEDOM 38. REDUCED SUM OF SQUARES 1.77330215E-03

$ ====== BLOCK NUMBER 1

DEFINED CONSTANTS
DX=2E-2, P0=101325, DH=500, DT=10
DEFINED FUNCTIONS AND VARIABLES%
HTR=HM(LIQUID)-HM(A2B)
1 T=1193 1192. 10. -0.5784 -5.7840E-02
1 W(LIQUID,B)=0.408 0.4078 2.00E-02 -1.8720E-04 -9.3600E-03
1 W(BCC#1,B)=0.13 0.1303 2.00E-02 2.8363E-04 1.4182E-02
2 T=1341 1341. 10. 0.2079 2.0795E-02
2 HTR=3727 3714. 5.00E+02 -12.87 -2.5749E-02
3 T=1049 1048. 10. -0.5210 -5.2102E-02
3 W(LIQUID,A)=0.27 0.2704 2.00E-02 3.8540E-04 1.9270E-02
3 W(BCC#1,A)=9.3E-2 9.3536E-02 2.00E-02 5.3643E-04 2.6821E-02
4 T=1203 1203. 10. 0.1311 1.3107E-02
4 W(LIQUID,A)=0.19 0.1905 2.00E-02 5.4310E-04 2.7155E-02
4 W(BCC#1,A)=6.9E-2 6.9175E-02 2.00E-02 1.7542E-04 8.7712E-03
4 W(FCC,A)=6E-2 6.0265E-02 2.00E-02 2.6489E-04 1.3244E-02
5 T=726 725.5 10. -0.4866 -4.8660E-02
5 X(BCC#1,B)=3.7E-2 3.7436E-02 2.00E-02 4.3575E-04 2.1787E-02
5 X(BCC#2,A)=0.114 0.1141 2.00E-02 9.4518E-05 4.7259E-03
6 X(BCC#1,B)=3.7E-2 3.7573E-02 2.00E-02 5.7335E-04 2.8667E-02
6 X(BCC#2,A)=0.114 0.1144 2.00E-02 4.3096E-04 2.1548E-02
10 W(LIQUID,A)=2E-2 1.9559E-02 2.00E-02 -4.4080E-04 -2.2040E-02
11 W(LIQUID,A)=4.2E-2 4.1835E-02 2.00E-02 -1.6481E-04 -8.2405E-03
12 W(LIQUID,A)=6.5E-2 6.4900E-02 2.00E-02 -9.9516E-05 -4.9758E-03
13 W(LIQUID,A)=9.3E-2 9.2687E-02 2.00E-02 -3.1292E-04 -1.5646E-02
20 W(LIQUID,A)=0.104 0.1038 2.00E-02 -2.1802E-04 -1.0901E-02
20 W(FCC,A)=3.8E-2 3.8304E-02 2.00E-02 3.0425E-04 1.5212E-02
21 W(LIQUID,A)=0.136 0.1365 2.00E-02 4.8540E-04 2.4270E-02
21 W(FCC,A)=4.7E-2 4.7294E-02 2.00E-02 2.9390E-04 1.4695E-02
22 W(LIQUID,A)=0.187 0.1867 2.00E-02 -2.9768E-04 -1.4884E-02
22 W(FCC,A)=5.9E-2 5.9406E-02 2.00E-02 4.0567E-04 2.0284E-02
23 W(LIQUID,A)=0.245 0.2447 2.00E-02 -2.5499E-04 -1.2749E-02
23 W(BCC#1,A)=8.5E-2 8.5308E-02 2.00E-02 3.0796E-04 1.5398E-02
100 ACR(B)=0.94 0.9397 2.85E-02 -2.7298E-04 -9.5907E-03
101 ACR(B)=0.84 0.8395 2.82E-02 -4.7442E-04 -1.6831E-02
102 ACR(B)=0.74 0.7408 2.81E-02 7.6972E-04 2.7436E-02
103 ACR(B)=0.64 0.6424 2.81E-02 2.4423E-03 8.7019E-02
104 ACR(B)=0.54 0.5435 2.82E-02 3.5095E-03 0.1243
105 ACR(B)=0.44 0.4429 2.85E-02 2.9022E-03 0.1017
106 ACR(B)=0.34 0.3395 2.90E-02 -5.0270E-04 -1.7318E-02
107 ACR(B)=0.23 0.2321 2.97E-02 2.0966E-03 7.0579E-02
108 ACR(B)=0.12 0.1194 3.06E-02 -5.9597E-04 -1.9476E-02
110 HMR(LIQUID)=-1964 -1956. 5.00E+02 8.038 1.6076E-02
111 HMR(LIQUID)=-3500 -3477. 5.00E+02 22.73 4.5469E-02
112 HMR(LIQUID)=-4588 -4564. 5.00E+02 24.09 4.8178E-02
113 HMR(LIQUID)=-5239 -5216. 5.00E+02 23.10 4.6204E-02
114 HMR(LIQUID)=-5454 -5433. 5.00E+02 20.77 4.1546E-02
115 HMR(LIQUID)=-5233 -5216. 5.00E+02 17.10 3.4204E-02
116 HMR(LIQUID)=-4575 -4564. 5.00E+02 11.09 2.2178E-02
117 HMR(LIQUID)=-3481 -3477. 5.00E+02 3.735 7.4692E-03
118 HMR(LIQUID)=-1950 -1956. 5.00E+02 -5.962 -1.1924E-02

PARROT:
PARROT:
PARROT:Hit RETURN to continue
PARROT: @@ Calculate the phase diagram one last time.
PARROT: mac tcex36cpd
PARROT: set-echo
NO SUCH COMMAND, USE HELP
PARROT: @@ Calculate the phase diagram
PARROT: @@ This TCM should be run in PARROT
PARROT: go p-3
POLY:
POLY: @@ In PARROT, the global minimization is turned off automatically.
POLY: @@ Back in POLY-3, one needs to turn it on manually, but a warning
POLY: @@ message will be given.
POLY:
POLY: advanced-option global yes,,
Settings for global minimization:
*** WARNING *** Global equilibrium calculation may create new composition sets
and this may corrupt your PARROT work file (.PAR file).
Do not go back to PARROT but exit from POLY after your POLY calculations.
POLY:
POLY: def-com,,,,
POLY: s-a-v 1 w(b) 0 1,,,,
The condition W(B)=.1234 created
POLY: s-a-v 2 t 300 1700,,,,
The condition T=942.2 created
POLY: s-c t=500
POLY: l-c
W(B)=0.1234, T=500
DEGREES OF FREEDOM 2
POLY: c-e
Creating condition P=1E5
Creating condition N=1
Using global minimization procedure
Calculated 628 grid points in 0 s
Found the set of lowest grid points in 0 s
Calculated POLY solution 0 s, total time 0 s
POLY: save tcex36 y

This file contains results from a previous STEP or MAP command.

The SAVE command will save the current status of the program but destroy
the results from the previous STEP or MAP commands.
POLY: map
Version S mapping is selected
Generating start equilibrium 1
Generating start equilibrium 2
Generating start equilibrium 3
Generating start equilibrium 4
Generating start equilibrium 5
Generating start equilibrium 6
Generating start equilibrium 7
Generating start equilibrium 8
Generating start equilibrium 9
Generating start equilibrium 10
Generating start equilibrium 11
Generating start equilibrium 12
Organizing start points
Using ADDED start equilibria
Generating start point 1
Generating start point 2
Generating start point 3
Generating start point 4
Generating start point 5
Generating start point 6
Generating start point 7
Generating start point 8
Generating start point 9
Generating start point 10
Working hard
Generating start point 11
Generating start point 12
Generating start point 13
Generating start point 14
Generating start point 15
Generating start point 16
Generating start point 17
Generating start point 18
Generating start point 19
Generating start point 20
Working hard
Generating start point 21
Generating start point 22
Generating start point 23
Generating start point 24
Generating start point 25
Generating start point 26
Generating start point 27
Generating start point 28
Phase region boundary 1 at: 7.140E-01 3.100E+02
BCC#1
** BCC#2
Calculated.. 2 equilibria
Terminating at axis limit.
Phase region boundary 2 at: 7.141E-01 3.000E+02
BCC#1
** BCC#2
Calculated. 14 equilibria
Phase region boundary 3 at: 6.819E-01 7.255E+02
** A2B
BCC#1
** BCC#2
Phase region boundary 4 at: 3.626E-01 7.255E+02
** A2B
BCC#1
Calculated. 15 equilibria
Phase region boundary 5 at: 3.771E-01 1.192E+03
** LIQUID
** A2B
BCC#1
Phase region boundary 6 at: 2.828E-01 1.192E+03
** LIQUID
BCC#1
Calculated 28 equilibria
Phase region boundary 7 at: 4.863E-01 1.192E+03
** LIQUID
A2B
Calculated. 28 equilibria
Phase region boundary 8 at: 6.500E-01 1.048E+03
** LIQUID
A2B
** BCC#1
Phase region boundary 9 at: 7.639E-01 1.048E+03
A2B
** BCC#1
Calculated. 11 equilibria
Terminating at known equilibrium
Phase region boundary 10 at: 8.273E-01 1.048E+03
LIQUID
** BCC#1
Calculated. 8 equilibria
Phase region boundary 11 at: 8.748E-01 1.203E+03
LIQUID
** BCC#1
** FCC
Phase region boundary 12 at: 8.800E-01 1.203E+03
LIQUID
** FCC
Calculated 33 equilibria
Phase region boundary 13 at: 9.353E-01 1.203E+03
BCC#1
** FCC
Calculated 20 equilibria
Phase region boundary 14 at: 7.140E-01 3.100E+02
BCC#1
** BCC#2
Calculated. 13 equilibria
Terminating at known equilibrium
Phase region boundary 15 at: 7.140E-01 3.100E+02
BCC#1
** BCC#2
Calculated.. 2 equilibria
Terminating at known equilibrium
Terminating at axis limit.
Phase region boundary 16 at: 7.140E-01 3.100E+02
BCC#1
** BCC#2
Calculated. 13 equilibria
Terminating at known equilibrium
Phase region boundary 17 at: 7.140E-01 3.100E+02
BCC#1
** BCC#2
Calculated.. 2 equilibria
Terminating at known equilibrium
Terminating at axis limit.
Phase region boundary 18 at: 7.140E-01 3.100E+02
BCC#1
** BCC#2
Calculated. 13 equilibria
Terminating at known equilibrium
Phase region boundary 19 at: 7.140E-01 3.100E+02
BCC#1
** BCC#2
Calculated.. 2 equilibria
Terminating at known equilibrium
Terminating at axis limit.
Phase region boundary 20 at: 7.140E-01 3.100E+02
BCC#1
 ** BCC#2
Calculated. 13 equilibria
Terminating at known equilibrium
Phase region boundary 21 at: 7.140E-01 3.100E+02
** BCC#1
BCC#2
Calculated.. 2 equilibria
Terminating at known equilibrium
Terminating at axis limit.
Phase region boundary 22 at: 7.140E-01 3.100E+02
** BCC#1
BCC#2
Calculated. 13 equilibria
Terminating at known equilibrium
Phase region boundary 23 at: 7.140E-01 3.100E+02
** BCC#1
BCC#2
Calculated.. 2 equilibria
Terminating at known equilibrium
Terminating at axis limit.
Phase region boundary 24 at: 7.140E-01 3.100E+02
** BCC#1
BCC#2
Calculated. 13 equilibria
Terminating at known equilibrium
Phase region boundary 25 at: 3.647E-01 7.700E+02
** A2B
BCC#1
Calculated 10 equilibria
Phase region boundary 26 at: 3.647E-01 7.700E+02
** A2B
BCC#1
Calculated. 3 equilibria
Terminating at known equilibrium
Phase region boundary 27 at: 3.647E-01 7.700E+02
** A2B
BCC#1
Calculated. 14 equilibria
Terminating at known equilibrium
Phase region boundary 28 at: 7.910E-01 7.700E+02
** A2B
BCC#1
Calculated 10 equilibria
Phase region boundary 29 at: 7.910E-01 7.700E+02
** A2B
BCC#1
Calculated. 3 equilibria
Terminating at known equilibrium
Phase region boundary 30 at: 7.910E-01 7.700E+02
** A2B
BCC#1
Calculated. 9 equilibria
Terminating at known equilibrium
Phase region boundary 31 at: 2.448E-01 1.230E+03
** LIQUID
BCC#1
Calculated. 4 equilibria
Terminating at known equilibrium
Phase region boundary 32 at: 2.448E-01 1.230E+03
** LIQUID
BCC#1
Calculated 26 equilibria
Phase region boundary 33 at: 8.858E-01 1.230E+03
** LIQUID
FCC
Calculated. 2 equilibria
Terminating at known equilibrium
Phase region boundary 34 at: 8.858E-01 1.230E+03
** LIQUID
FCC
Calculated 29 equilibria
Phase region boundary 35 at: 6.415E-03 1.397E+03
LIQUID
** BCC#1
Calculated 13 equilibria
Phase region boundary 36 at: 6.415E-03 1.397E+03
LIQUID
** BCC#1
Calculated. 13 equilibria
Terminating at known equilibrium
Phase region boundary 37 at: 2.299E-01 1.244E+03
LIQUID
** BCC#1
Calculated 20 equilibria
Phase region boundary 38 at: 2.299E-01 1.244E+03
LIQUID
** BCC#1
Calculated. 4 equilibria
Terminating at known equilibrium
Phase region boundary 39 at: 6.122E-01 1.240E+03
LIQUID
** A2B
Calculated. 14 equilibria
Terminating at known equilibrium
Phase region boundary 40 at: 6.122E-01 1.240E+03
LIQUID
 ** A2B
Calculated. 8 equilibria
Terminating at known equilibrium
Phase region boundary 41 at: 9.927E-01 1.613E+03
LIQUID
** FCC
Calculated. 20 equilibria
Terminating at known equilibrium
Phase region boundary 42 at: 9.927E-01 1.613E+03
LIQUID
** FCC
Calculated 8 equilibria
*** BUFFER SAVED ON FILE: c:\jenkins\workspace\dev_pipeline\generate_console_examples\examples\tcex36a\tcex36.POLY3
CPU time for mapping 1 seconds
POLY: post
POLY-3 POSTPROCESSOR VERSION 3.2
Setting automatic diagram axes
POST: s-l d
POST: plot

POST:
POST: set-inter
POST:Hit RETURN to continue
POST: @@ Add the experimental data
POST: a-e-d y exp36 0; 1
POST: plot

POST:
POST:
POST:Hit RETURN to continue
POST: @@ Also calculate the enthalpies in the liquid
POST: ba
POLY: read,,,
POLY:
POLY:
POLY: s-a-v 2 none
POLY: s-c t=1773
POLY: c-e
Using global minimization procedure
Calculated 628 grid points in 0 s
Found the set of lowest grid points in 0 s
Calculated POLY solution 0 s, total time 0 s
POLY: sh hmr
HMR=13116.471
POLY: l-st c
*** STATUS FOR ALL COMPONENTS
 COMPONENT STATUS REF. STATE T(K) P(Pa)
A ENTERED SER
B ENTERED SER
POLY: s-r-s a liq * 1e5
POLY: s-r-s b liq * 1e5
POLY: save tcex36h y
POLY: step normal
No initial equilibrium, using default
Step will start from axis value 0.123400
...OK
Phase Region from 0.123400 for:
LIQUID
Global test at 3.23400E-01 .... OK
Global test at 5.73400E-01 .... OK
Global test at 8.23400E-01 .... OK
Global test at 9.53400E-01 .... OK
Global test at 1.00000E+00 .... OK
Terminating at 1.00000
Calculated 51 equilibria
Phase Region from 0.123400 for:
LIQUID
Global test at 8.34000E-02 .... OK
Global test at 3.34000E-02 .... OK
Terminating at 0.250000E-11
Calculated 28 equilibria
*** Buffer saved on file: c:\jenkins\workspace\dev_pipeline\generate_console_examples\examples\tcex36a\tcex36h.POLY3
POLY: post
POLY-3 POSTPROCESSOR VERSION 3.2
POST: s-d-a x x(b)
POST: s-d-a y hmr(liq)
POST: a-e-d y exp36 0; 2
POST: plot

POST:
POST:Hit RETURN to continue
POST: @@ We can see the fitting results by the following method
POST: @@ Data points falling on the diagonal line indicates
POST: @@ perfect fitting.
POST: @@
POST: ba
POLY: ba

PARROT VERSION 5.3

Global minimization used as test only
PARROT: l-result gra pexp36 1,

POST: s-s-s y n -6000 4000

POST: s-s-s x n -6000 4000
POST: plot

POST: b
PARROT: set-inter
PARROT: set-inter
PARROT:
tcex36a-tcex36b

PARROT:About
NO SUCH COMMAND, USE HELP
PARROT:PARROT:MACRO

PARROT: s-s-f tcex36

PARROT: @@ List parameters to be optimized, all zero initially
PARROT: l-a-v
OUTPUT TO SCREEN OR FILE /SCREEN/:

== OPTIMIZING VARIABLES ==

AVAILABLE VARIABLES ARE V1 TO V00

VAR. VALUE START VALUE SCALING FACTOR REL.STAND.DEV
V1 2.03690179E+04 2.03241479E+04 2.03241479E+04 2.99180593E-02
V2 -2.94289024E+01 -2.93474146E+01 -2.93474146E+01 2.27345072E-02
V11 -2.17329087E+04 -2.17266504E+04 -2.17266504E+04 3.48585256E-02
V12 1.52104360E+01 1.52556784E+01 1.52556784E+01 5.50983410E-02
V15 2.42024574E+04 2.41307634E+04 2.41307634E+04 8.32025767E-02
V16 -8.38635734E+00 -8.25451487E+00 -8.25451487E+00 2.56507894E-01
V17 3.08808414E+03 3.08373773E+03 3.08373773E+03 2.30206899E-01
V19 2.20479620E+04 2.21799142E+04 2.21799142E+04 4.85909984E-01
V20 -7.06072567E+00 -7.07722006E+00 -7.07722006E+00 1.21873186E+00
NUMBER OF OPTIMIZING VARIABLES : 9
ALL OTHER VARIABLES ARE FIX WITH THE VALUE ZERO
THE SUM OF SQUARES HAS CHANGED FROM 8.33570265E-02 TO 6.73854818E-02
DEGREES OF FREEDOM 38. REDUCED SUM OF SQUARES 1.77330215E-03
PARROT: @@ Set alt mode to start
PARROT: s-alt Y
PARROT: @@ Check if all equilibria can be calculated
PARROT: ed
ED_EXP: read 1
ED_EXP: c-a
Eq Lab Iter Weight Temp Exp Fix phases or comments
1 AINV *alt* 1.0 1193.0 LIQUID A2B BCC
2 AINV *alt* 1.0 1341.0 LIQUID A2B
3 AINV *alt* 1.0 1049.0 LIQUID A2B BCC
4 AINV *alt* 1.0 1203.0 LIQUID BCC FCC
5 AINV *alt* 1.0 726.0 A2B BCC BCC#2
6 AINV *alt* 1.0 726.0 BCC BCC#2
Failed using alternate for FCC#1 setting weight to zero
10 ALF *alt* 1.0 1594.0 LIQUID FCC
Failed using alternate for FCC#1 setting weight to zero
11 ALF *alt* 1.0 1548.0 LIQUID FCC
Failed using alternate for FCC#1 setting weight to zero
12 ALF *alt* 1.0 1499.0 LIQUID FCC
Failed using alternate for FCC#1 setting weight to zero
13 ALF *alt* 1.0 1438.0 LIQUID FCC
20 ATIE *alt* 1.0 1413.0 LIQUID FCC
21 ATIE *alt* 1.0 1337.0 LIQUID FCC
22 ATIE *alt* 1.0 1213.0 LIQUID FCC
23 ATIE *alt* 1.0 1100.0 LIQUID BCC
100 AA 2 1. 1573.0 LIQUID
101 AA 2 1. 1573.0 LIQUID
102 AA 2 1. 1573.0 LIQUID
103 AA 2 1. 1573.0 LIQUID
104 AA 2 1. 1573.0 LIQUID
105 AA 2 1. 1573.0 LIQUID
106 AA 2 1. 1573.0 LIQUID
107 AA 2 1. 1573.0 LIQUID
108 AA 2 1. 1573.0 LIQUID
110 AH 2 1. 1773.0 LIQUID
111 AH 2 1. 1773.0 LIQUID
112 AH 2 1. 1773.0 LIQUID
113 AH 2 1. 1773.0 LIQUID
114 AH 2 1. 1773.0 LIQUID
115 AH 2 1. 1773.0 LIQUID
116 AH 2 1. 1773.0 LIQUID
117 AH 2 1. 1773.0 LIQUID
118 AH 2 1. 1773.0 LIQUID
Number of alternate equilibria 14
ED_EXP: @@ Equilibra with label ALF cannot use alt mode
ED_EXP: s-we 0 alf
Changed weight on 4 equilibria.
ED_EXP: c-a
Eq Lab Iter Weight Temp Exp Fix phases or comments
118 AH 2 1. 1773.0 LIQUID
ED_EXP: save
ED_EXP: @@ Save changes of weights before leaving the editor
ED_EXP: ba
PARROT: @@ Optimize zero times as a check
PARROT: opt 0
Alternate calculation is on
Use 47 experiments, maximum is 2000
Use 1082 real workspace, maximum is 50000
PARROT: l-r C SCREEN

===================================================
OUTPUT FROM P A R R O T. DATE 2024.10.15 15:30: 9

*** SUCCESSFUL OPTIMIZATION. ***

NUMBER OF ITERATIONS: 0

== OPTIMIZING CONDITIONS ==
RELATIVE STANDARD DEVIATIONS FOR EXPERIMENTS: N
MINIMUM SAVE ON FILE: Y
ERROR FOR INEQUALITIES = 1.00000000E+00
RELATIVE STEP FOR CALCULATION OF DERIVATIVES = 1.00000000E-04
ARGUMENTS FOR SUBROUTINE VA05AD (HSL)
MAXFUN = 0 DMAX = 1.00000000E+02 H = 1.00000000E-04
ACC = (INITIAL SUM OF SQUARES) * 1.00000000E-03

== OPTIMIZING VARIABLES ==
 AVAILABLE VARIABLES ARE V1 TO V00
VAR. VALUE START VALUE SCALING FACTOR REL.STAND.DEV
V1 2.03690179E+04 2.03241479E+04 2.03241479E+04 2.99180593E-02
V2 -2.94289024E+01 -2.93474146E+01 -2.93474146E+01 2.27345072E-02
V11 -2.17329087E+04 -2.17266504E+04 -2.17266504E+04 3.48585256E-02
V12 1.52104360E+01 1.52556784E+01 1.52556784E+01 5.50983410E-02
V15 2.42024574E+04 2.41307634E+04 2.41307634E+04 8.32025767E-02
V16 -8.38635734E+00 -8.25451487E+00 -8.25451487E+00 2.56507894E-01
V17 3.08808414E+03 3.08373773E+03 3.08373773E+03 2.30206899E-01
V19 2.20479620E+04 2.21799142E+04 2.21799142E+04 4.85909984E-01
V20 -7.06072567E+00 -7.07722006E+00 -7.07722006E+00 1.21873186E+00
NUMBER OF OPTIMIZING VARIABLES : 9
ALL OTHER VARIABLES ARE FIX WITH THE VALUE ZERO
THE SUM OF SQUARES HAS CHANGED FROM 8.33570265E-02 TO 8.89363154E-02
DEGREES OF FREEDOM 38. REDUCED SUM OF SQUARES 2.34042935E-03
Number of alternate equilibria 10

$ ====== BLOCK NUMBER 1

DEFINED CONSTANTS
DX=2E-2, P0=101325, DH=500, DT=10
DEFINED FUNCTIONS AND VARIABLES%
HTR=HM(LIQUID)-HM(A2B)
1 Alternate equilibrium calc 0.00
2 Alternate equilibrium calc 0.19
2 HTR=3727 3714. 5.00E+02 -12.87 -2.5749E-02
3 Alternate equilibrium calc 0.00
4 Alternate equilibrium calc 0.00
5 Alternate equilibrium calc 0.01
6 Alternate equilibrium calc 0.01
20 Alternate equilibrium calc 0.01
21 Alternate equilibrium calc 0.00
22 Alternate equilibrium calc 0.01
23 Alternate equilibrium calc 0.00
100 ACR(B)=0.94 0.9397 2.85E-02 -2.7298E-04 -9.5907E-03
101 ACR(B)=0.84 0.8395 2.82E-02 -4.7442E-04 -1.6831E-02
102 ACR(B)=0.74 0.7408 2.81E-02 7.6972E-04 2.7436E-02
103 ACR(B)=0.64 0.6424 2.81E-02 2.4423E-03 8.7019E-02
104 ACR(B)=0.54 0.5435 2.82E-02 3.5095E-03 0.1243
105 ACR(B)=0.44 0.4429 2.85E-02 2.9022E-03 0.1017
106 ACR(B)=0.34 0.3395 2.90E-02 -5.0270E-04 -1.7318E-02
107 ACR(B)=0.23 0.2321 2.97E-02 2.0966E-03 7.0579E-02
108 ACR(B)=0.12 0.1194 3.06E-02 -5.9597E-04 -1.9476E-02
110 HMR(LIQUID)=-1964 -1956. 5.00E+02 8.038 1.6076E-02
111 HMR(LIQUID)=-3500 -3477. 5.00E+02 22.73 4.5469E-02
112 HMR(LIQUID)=-4588 -4564. 5.00E+02 24.09 4.8178E-02
113 HMR(LIQUID)=-5239 -5216. 5.00E+02 23.10 4.6204E-02
114 HMR(LIQUID)=-5454 -5433. 5.00E+02 20.77 4.1546E-02
115 HMR(LIQUID)=-5233 -5216. 5.00E+02 17.10 3.4204E-02
116 HMR(LIQUID)=-4575 -4564. 5.00E+02 11.09 2.2178E-02
117 HMR(LIQUID)=-3481 -3477. 5.00E+02 3.735 7.4692E-03
118 HMR(LIQUID)=-1950 -1956. 5.00E+02 -5.962 -1.1924E-02

PARROT:
PARROT:Hit RETURN to continue
PARROT: @@ Note only one error from alternate calculations.
PARROT: @@ This error represents the difference in chemical
PARROT: @@ potentials of the phases.
PARROT: @@ Experiments with just one phase is calculated as normal.
PARROT: @@ Next command supresses the listing of parameters.
PARROT: s-o-l 1 Y Y N n N
PARROT: l-r C SCREEN

===================================================
OUTPUT FROM P A R R O T. DATE 2024.10.15 15:30: 9

*** SUCCESSFUL OPTIMIZATION. ***

NUMBER OF ITERATIONS: 0

== OPTIMIZING CONDITIONS ==
RELATIVE STANDARD DEVIATIONS FOR EXPERIMENTS: N
MINIMUM SAVE ON FILE: Y
ERROR FOR INEQUALITIES = 1.00000000E+00
RELATIVE STEP FOR CALCULATION OF DERIVATIVES = 1.00000000E-04
ARGUMENTS FOR SUBROUTINE VA05AD (HSL)
MAXFUN = 0 DMAX = 1.00000000E+02 H = 1.00000000E-04
ACC = (INITIAL SUM OF SQUARES) * 1.00000000E-03

== OPTIMIZING VARIABLES ==
AVAILABLE VARIABLES ARE V1 TO V00
VAR. VALUE START VALUE SCALING FACTOR REL.STAND.DEV
V1 2.03690179E+04 2.03241479E+04 2.03241479E+04 2.99180593E-02
V2 -2.94289024E+01 -2.93474146E+01 -2.93474146E+01 2.27345072E-02
V11 -2.17329087E+04 -2.17266504E+04 -2.17266504E+04 3.48585256E-02
V12 1.52104360E+01 1.52556784E+01 1.52556784E+01 5.50983410E-02
V15 2.42024574E+04 2.41307634E+04 2.41307634E+04 8.32025767E-02
V16 -8.38635734E+00 -8.25451487E+00 -8.25451487E+00 2.56507894E-01
V17 3.08808414E+03 3.08373773E+03 3.08373773E+03 2.30206899E-01
V19 2.20479620E+04 2.21799142E+04 2.21799142E+04 4.85909984E-01
V20 -7.06072567E+00 -7.07722006E+00 -7.07722006E+00 1.21873186E+00
NUMBER OF OPTIMIZING VARIABLES : 9
ALL OTHER VARIABLES ARE FIX WITH THE VALUE ZERO
THE SUM OF SQUARES HAS CHANGED FROM 8.33570265E-02 TO 8.89363154E-02
DEGREES OF FREEDOM 38. REDUCED SUM OF SQUARES 2.34042935E-03
Number of alternate equilibria 10
 SYMBOL STATUS VALUE/FUNCTION
FUNCTION R 298.15 8.31451000000000 ; 6000 N REF0 !
2 RTLNP 20000000 +R*T*LN(1E-05*P)
FUNCTION V1 298.15 20369.0178676088 ; 6000 N REF0 !
FUNCTION V2 298.15 -29.4289023907560 ; 6000 N REF0 !
FUNCTION V11 298.15 -21732.9087357809 ; 6000 N REF0 !
FUNCTION V12 298.15 15.2104360332179 ; 6000 N REF0 !
FUNCTION V15 298.15 24202.4574075011 ; 6000 N REF0 !
FUNCTION V16 298.15 -8.38635733833942 ; 6000 N REF0 !
FUNCTION V17 298.15 3088.08413623499 ; 6000 N REF0 !
FUNCTION V19 298.15 22047.9619941469 ; 6000 N REF0 !
FUNCTION V20 298.15 -7.06072566782720 ; 6000 N REF0 !
LIQUID:L (A,B)1.0
- This phase is a liquid

==== [A] ====

G(LIQUID,A;0) 500 +14000-10*T; 2000 N

==== [B] ====

G(LIQUID,B;0) 500 +18000-12*T; 2000 N

==== [A, B] ====

L(LIQUID,A,B;0) 500 +V11+V12*T; 2000 N
L(LIQUID,A,B;1) 500 +V13+V14*T; 2000 N

$ ====== BLOCK NUMBER 1

DEFINED CONSTANTS
DX=2E-2, P0=101325, DH=500, DT=10
DEFINED FUNCTIONS AND VARIABLES%
HTR=HM(LIQUID)-HM(A2B)
1 Alternate equilibrium calc 0.00
2 Alternate equilibrium calc 0.19
2 HTR=3727 3714. 5.00E+02 -12.87 -2.5749E-02
3 Alternate equilibrium calc 0.00
4 Alternate equilibrium calc 0.00
5 Alternate equilibrium calc 0.01
6 Alternate equilibrium calc 0.01
20 Alternate equilibrium calc 0.01
21 Alternate equilibrium calc 0.00
22 Alternate equilibrium calc 0.01
23 Alternate equilibrium calc 0.00
100 ACR(B)=0.94 0.9397 2.85E-02 -2.7298E-04 -9.5907E-03
101 ACR(B)=0.84 0.8395 2.82E-02 -4.7442E-04 -1.6831E-02
102 ACR(B)=0.74 0.7408 2.81E-02 7.6972E-04 2.7436E-02
103 ACR(B)=0.64 0.6424 2.81E-02 2.4423E-03 8.7019E-02
104 ACR(B)=0.54 0.5435 2.82E-02 3.5095E-03 0.1243
105 ACR(B)=0.44 0.4429 2.85E-02 2.9022E-03 0.1017
106 ACR(B)=0.34 0.3395 2.90E-02 -5.0270E-04 -1.7318E-02
107 ACR(B)=0.23 0.2321 2.97E-02 2.0966E-03 7.0579E-02
108 ACR(B)=0.12 0.1194 3.06E-02 -5.9597E-04 -1.9476E-02
110 HMR(LIQUID)=-1964 -1956. 5.00E+02 8.038 1.6076E-02
111 HMR(LIQUID)=-3500 -3477. 5.00E+02 22.73 4.5469E-02
112 HMR(LIQUID)=-4588 -4564. 5.00E+02 24.09 4.8178E-02
113 HMR(LIQUID)=-5239 -5216. 5.00E+02 23.10 4.6204E-02
114 HMR(LIQUID)=-5454 -5433. 5.00E+02 20.77 4.1546E-02
115 HMR(LIQUID)=-5233 -5216. 5.00E+02 17.10 3.4204E-02
116 HMR(LIQUID)=-4575 -4564. 5.00E+02 11.09 2.2178E-02
117 HMR(LIQUID)=-3481 -3477. 5.00E+02 3.735 7.4692E-03
118 HMR(LIQUID)=-1950 -1956. 5.00E+02 -5.962 -1.1924E-02

PARROT:
PARROT: @@ Now optimize
PARROT: opt 30
Alternate calculation is on
Use 47 experiments, maximum is 2000
Use 1082 real workspace, maximum is 50000
The following output is provided by subroutine VA05A

AT THE 0 TH ITERATION WE HAVE THE SUM OF SQUARES 8.89363154E-02

1 1.0022E+00 2 1.0028E+00 3 1.0003E+00 4 9.9703E-01 5 1.0030E+00
6 1.0160E+00 7 1.0014E+00 8 9.9405E-01 9 9.9767E-01
AT THE 1 ST ITERATION WE HAVE THE SUM OF SQUARES 8.90038393E-02
1 1.0023E+00 2 1.0028E+00 3 1.0003E+00 4 9.9703E-01 5 1.0030E+00
6 1.0160E+00 7 1.0014E+00 8 9.9405E-01 9 9.9767E-01
AT THE 2 ND ITERATION WE HAVE THE SUM OF SQUARES 8.89455551E-02
1 1.0022E+00 2 1.0029E+00 3 1.0003E+00 4 9.9703E-01 5 1.0030E+00
6 1.0160E+00 7 1.0014E+00 8 9.9405E-01 9 9.9767E-01
AT THE 3 RD ITERATION WE HAVE THE SUM OF SQUARES 8.79612375E-02
1 1.0022E+00 2 1.0028E+00 3 1.0004E+00 4 9.9703E-01 5 1.0030E+00
6 1.0160E+00 7 1.0014E+00 8 9.9405E-01 9 9.9767E-01
AT THE 4 TH ITERATION WE HAVE THE SUM OF SQUARES 8.85897174E-02
1 1.0022E+00 2 1.0028E+00 3 1.0004E+00 4 9.9713E-01 5 1.0030E+00
6 1.0160E+00 7 1.0014E+00 8 9.9405E-01 9 9.9767E-01
AT THE 5 TH ITERATION WE HAVE THE SUM OF SQUARES 8.79383634E-02
1 1.0022E+00 2 1.0028E+00 3 1.0004E+00 4 9.9703E-01 5 1.0031E+00
6 1.0160E+00 7 1.0014E+00 8 9.9405E-01 9 9.9767E-01
AT THE 6 TH ITERATION WE HAVE THE SUM OF SQUARES 8.79442924E-02
1 1.0022E+00 2 1.0028E+00 3 1.0004E+00 4 9.9703E-01 5 1.0031E+00
6 1.0161E+00 7 1.0014E+00 8 9.9405E-01 9 9.9767E-01
AT THE 7 TH ITERATION WE HAVE THE SUM OF SQUARES 8.79365897E-02
1 1.0022E+00 2 1.0028E+00 3 1.0004E+00 4 9.9703E-01 5 1.0031E+00
6 1.0160E+00 7 1.0015E+00 8 9.9405E-01 9 9.9767E-01
AT THE 8 TH ITERATION WE HAVE THE SUM OF SQUARES 8.79319355E-02
1 1.0022E+00 2 1.0028E+00 3 1.0004E+00 4 9.9703E-01 5 1.0031E+00
6 1.0160E+00 7 1.0015E+00 8 9.9415E-01 9 9.9767E-01
AT THE 9 TH ITERATION WE HAVE THE SUM OF SQUARES 8.79338852E-02
1 1.0022E+00 2 1.0028E+00 3 1.0004E+00 4 9.9703E-01 5 1.0031E+00
 6 1.0160E+00 7 1.0015E+00 8 9.9415E-01 9 9.9777E-01
AT THE 10 TH ITERATION WE HAVE THE SUM OF SQUARES 6.30390237E-02
1 1.0020E+00 2 1.0027E+00 3 1.0040E+00 4 9.9469E-01 5 1.0032E+00
6 1.0160E+00 7 1.0015E+00 8 9.9417E-01 9 9.9766E-01
AT THE 11 TH ITERATION WE HAVE THE SUM OF SQUARES 5.99860627E-02
1 9.9912E-01 2 1.0021E+00 3 1.0031E+00 4 9.9346E-01 5 1.0040E+00
6 1.0181E+00 7 1.0024E+00 8 9.9347E-01 9 9.9640E-01
AT THE 12 TH ITERATION WE HAVE THE SUM OF SQUARES 5.92638696E-02
1 9.9863E-01 2 1.0002E+00 3 1.0037E+00 4 9.9347E-01 5 1.0062E+00
6 1.0253E+00 7 1.0053E+00 8 9.9226E-01 9 9.9450E-01
AT THE 13 TH ITERATION WE HAVE THE SUM OF SQUARES 5.88513858E-02
1 9.9780E-01 2 9.9671E-01 3 1.0039E+00 4 9.9383E-01 5 1.0104E+00
6 1.0395E+00 7 1.0108E+00 8 9.8922E-01 9 9.8910E-01
THE FINAL SOLUTION CALCULATED BY VA05A REQUIRED 13 iterations
1 9.9780E-01 2 9.9671E-01 3 1.0039E+00 4 9.9383E-01 5 1.0104E+00
6 1.0395E+00 7 1.0108E+00 8 9.8922E-01 9 9.8910E-01
1 7.4326E-03 2 7.4326E-03 3 1.5765E-03 4 2.3877E-03 5 1.3275E-01
6 -1.4001E-01 7 -7.2748E-04 8 8.1726E-03 9 8.1726E-03 10 -3.4807E-04
11 3.2690E-03 12 1.6869E-03 13 2.3657E-04 14 2.8647E-03 15 6.0691E-04
16 1.5562E-03 17 1.5562E-03 18 1.4162E-04 19 1.0022E-03 20 1.4162E-04
21 1.0022E-03 22 -2.0799E-03 23 1.7706E-03 24 3.3746E-03 25 3.3485E-04
26 -2.7392E-03 27 3.2562E-03 28 -1.7543E-03 29 3.8068E-03 30 -1.3488E-02
31 -3.0889E-02 32 -7.0118E-04 33 4.3579E-02 34 6.7271E-02 35 3.5606E-02
36 -8.5035E-02 37 1.1584E-02 38 -5.6982E-02 39 2.0218E-03 40 2.0483E-02
41 1.5384E-02 42 8.7248E-03 43 2.5050E-03 44 -3.2752E-03 45 -1.0616E-02
46 -1.7517E-02 47 -2.5978E-02
THE SUM OF SQUARES IS 5.88513858E-02
PARROT: cont 30

It is safe to CONTINUE only after TOO MANY ITERATIONS

and no change in variables and experiments ...
Now anything can happen ...
PARROT: l-r C SCREEN

===================================================
OUTPUT FROM P A R R O T. DATE 2024.10.15 15:30: 9

*** SUCCESSFUL OPTIMIZATION. ***

NUMBER OF ITERATIONS: 14

== OPTIMIZING CONDITIONS ==
RELATIVE STANDARD DEVIATIONS FOR EXPERIMENTS: N
MINIMUM SAVE ON FILE: Y
ERROR FOR INEQUALITIES = 1.00000000E+00
RELATIVE STEP FOR CALCULATION OF DERIVATIVES = 1.00000000E-04
ARGUMENTS FOR SUBROUTINE VA05AD (HSL)
MAXFUN = 30 DMAX = 1.00000000E+02 H = 1.00000000E-04
ACC = (INITIAL SUM OF SQUARES) * 1.00000000E-03

== OPTIMIZING VARIABLES ==
AVAILABLE VARIABLES ARE V1 TO V00
VAR. VALUE START VALUE SCALING FACTOR REL.STAND.DEV
V1 2.02794315E+04 2.03241479E+04 2.03241479E+04 7.90185127E-02
V2 -2.92509568E+01 -2.93474146E+01 -2.93474146E+01 3.41436177E-01
V11 -2.18109901E+04 -2.17266504E+04 -2.17266504E+04 3.98516861E-02
V12 1.51615699E+01 1.52556784E+01 1.52556784E+01 5.81303100E-02
V15 2.43818988E+04 2.41307634E+04 2.41307634E+04 6.16271656E-01
V16 -8.58039501E+00 -8.25451487E+00 -8.25451487E+00 2.12986157E+00
V17 3.11711756E+03 3.08373773E+03 3.08373773E+03 1.47312537E+00
V19 2.19408899E+04 2.21799142E+04 2.21799142E+04 4.58865008E+00
V20 -7.00004769E+00 -7.07722006E+00 -7.07722006E+00 1.11448329E+01
NUMBER OF OPTIMIZING VARIABLES : 9
ALL OTHER VARIABLES ARE FIX WITH THE VALUE ZERO
THE SUM OF SQUARES HAS CHANGED FROM 8.89363154E-02 TO 5.88513858E-02
DEGREES OF FREEDOM 38. REDUCED SUM OF SQUARES 1.54872068E-03
Number of alternate equilibria 10
SYMBOL STATUS VALUE/FUNCTION
FUNCTION R 298.15 8.31451000000000 ; 6000 N REF0 !
2 RTLNP 20000000 +R*T*LN(1E-05*P)
FUNCTION V1 298.15 20279.4314954086 ; 6000 N REF0 !
FUNCTION V2 298.15 -29.2509567597910 ; 6000 N REF0 !
FUNCTION V11 298.15 -21810.9900763000 ; 6000 N REF0 !
FUNCTION V12 298.15 15.1615699403210 ; 6000 N REF0 !
FUNCTION V15 298.15 24381.8988459404 ; 6000 N REF0 !
FUNCTION V16 298.15 -8.58039501407197 ; 6000 N REF0 !
FUNCTION V17 298.15 3117.11755673043 ; 6000 N REF0 !
FUNCTION V19 298.15 21940.8898903921 ; 6000 N REF0 !
FUNCTION V20 298.15 -7.00004768650316 ; 6000 N REF0 !
LIQUID:L (A,B)1.0
- This phase is a liquid

==== [A] ====

G(LIQUID,A;0) 500 +14000-10*T; 2000 N

==== [B] ====

G(LIQUID,B;0) 500 +18000-12*T; 2000 N

==== [A, B] ====

L(LIQUID,A,B;0) 500 +V11+V12*T; 2000 N
 L(LIQUID,A,B;1) 500 +V13+V14*T; 2000 N

$ ====== BLOCK NUMBER 1

DEFINED CONSTANTS
DX=2E-2, P0=101325, DH=500, DT=10
DEFINED FUNCTIONS AND VARIABLES%
HTR=HM(LIQUID)-HM(A2B)
1 Alternate equilibrium calc 0.01
2 Alternate equilibrium calc 0.19
2 HTR=3727 3727. 5.00E+02 -0.3637 -7.2748E-04
3 Alternate equilibrium calc 0.01
4 Alternate equilibrium calc 0.00
5 Alternate equilibrium calc 0.00
6 Alternate equilibrium calc 0.00
20 Alternate equilibrium calc 0.00
21 Alternate equilibrium calc 0.00
22 Alternate equilibrium calc 0.00
23 Alternate equilibrium calc 0.00
100 ACR(B)=0.94 0.9396 2.85E-02 -3.8431E-04 -1.3488E-02
101 ACR(B)=0.84 0.8391 2.82E-02 -8.7217E-04 -3.0889E-02
102 ACR(B)=0.74 0.7400 2.81E-02 -1.9713E-05 -7.0118E-04
103 ACR(B)=0.64 0.6412 2.81E-02 1.2257E-03 4.3579E-02
104 ACR(B)=0.54 0.5419 2.83E-02 1.9021E-03 6.7271E-02
105 ACR(B)=0.44 0.4410 2.86E-02 1.0172E-03 3.5606E-02
106 ACR(B)=0.34 0.3375 2.90E-02 -2.4678E-03 -8.5035E-02
107 ACR(B)=0.23 0.2303 2.96E-02 3.4343E-04 1.1584E-02
108 ACR(B)=0.12 0.1183 3.05E-02 -1.7363E-03 -5.6982E-02
110 HMR(LIQUID)=-1964 -1963. 5.00E+02 1.011 2.0218E-03
111 HMR(LIQUID)=-3500 -3490. 5.00E+02 10.24 2.0483E-02
112 HMR(LIQUID)=-4588 -4580. 5.00E+02 7.692 1.5384E-02
113 HMR(LIQUID)=-5239 -5235. 5.00E+02 4.362 8.7248E-03
114 HMR(LIQUID)=-5454 -5453. 5.00E+02 1.252 2.5050E-03
115 HMR(LIQUID)=-5233 -5235. 5.00E+02 -1.638 -3.2752E-03
116 HMR(LIQUID)=-4575 -4580. 5.00E+02 -5.308 -1.0616E-02
117 HMR(LIQUID)=-3481 -3490. 5.00E+02 -8.758 -1.7517E-02
118 HMR(LIQUID)=-1950 -1963. 5.00E+02 -12.99 -2.5978E-02

PARROT:
PARROT:Hit RETURN to continue
PARROT: @@ The liquid data fits reasonably. Simplify its parameters.
PARROT: l-p-d liq
Property type /ALL/: s-f-v 11-14
S-F-V is not a valid property type
11-14 is not a valid property type
Property type: @@ Rescale the start values of the parameters to current values
@@ is not a valid property type
RESCALE is not a valid property type
THE is not a valid property type
START is not a valid property type
VALUES is not a valid property type
OF is not a valid property type
THE is not a valid property type
PARAMETERS is not a valid property type
TO is not a valid property type
CURRENT is not a valid property type
VALUES is not a valid property type
Property type: resc
RESC is not a valid property type
Property type: l-a-v
L-A-V is not a valid property type
Property type:
LIQUID:L (A,B)1.0
- This phase is a liquid

==== [A] ====

G(LIQUID,A;0) 500 +14000-10*T; 2000 N

==== [B] ====

G(LIQUID,B;0) 500 +18000-12*T; 2000 N

==== [A, B] ====

L(LIQUID,A,B;0) 500 +V11+V12*T; 2000 N
L(LIQUID,A,B;1) 500 +V13+V14*T; 2000 N
PARROT:Hit RETURN to continue
PARROT: mac tcex36cpd
PARROT: set-echo
NO SUCH COMMAND, USE HELP
PARROT: @@ Calculate the phase diagram
PARROT: @@ This TCM should be run in PARROT
PARROT: go p-3
POLY:
POLY: @@ In PARROT, the global minimization is turned off automatically.
POLY: @@ Back in POLY-3, one needs to turn it on manually, but a warning
POLY: @@ message will be given.
POLY:
POLY: advanced-option global yes,,
Settings for global minimization:
*** WARNING *** Global equilibrium calculation may create new composition sets
and this may corrupt your PARROT work file (.PAR file).
Do not go back to PARROT but exit from POLY after your POLY calculations.
POLY:
POLY: def-com,,,,
POLY: s-a-v 1 w(b) 0 1,,,,
The condition W(B)=.1234 created
POLY: s-a-v 2 t 300 1700,,,,
The condition T=942.2 created
POLY: s-c t=500
POLY: l-c
W(B)=0.1234, T=500
DEGREES OF FREEDOM 2
POLY: c-e
Creating condition P=1E5
Creating condition N=1
Using global minimization procedure
Calculated 628 grid points in 0 s
Found the set of lowest grid points in 0 s
 Calculated POLY solution 0 s, total time 0 s
POLY: save tcex36 y

This file contains results from a previous STEP or MAP command.

The SAVE command will save the current status of the program but destroy
the results from the previous STEP or MAP commands.
POLY: map
Version S mapping is selected
Generating start equilibrium 1
Generating start equilibrium 2
Generating start equilibrium 3
Generating start equilibrium 4
Generating start equilibrium 5
Generating start equilibrium 6
Generating start equilibrium 7
Generating start equilibrium 8
Generating start equilibrium 9
Generating start equilibrium 10
Generating start equilibrium 11
Generating start equilibrium 12
Organizing start points
Using ADDED start equilibria
Generating start point 1
Generating start point 2
Generating start point 3
Generating start point 4
Generating start point 5
Generating start point 6
Generating start point 7
Generating start point 8
Generating start point 9
Generating start point 10
Working hard
Generating start point 11
Generating start point 12
Generating start point 13
Generating start point 14
Generating start point 15
Generating start point 16
Generating start point 17
Generating start point 18
Generating start point 19
Generating start point 20
Working hard
Generating start point 21
Generating start point 22
Generating start point 23
Generating start point 24
Generating start point 25
Generating start point 26
Generating start point 27
Generating start point 28
Phase region boundary 1 at: 7.140E-01 3.100E+02
BCC#1
** BCC#2
Calculated.. 2 equilibria
Terminating at axis limit.
Phase region boundary 2 at: 7.141E-01 3.000E+02
BCC#1
** BCC#2
Calculated. 14 equilibria
Phase region boundary 3 at: 6.816E-01 7.270E+02
** A2B
BCC#1
** BCC#2
Phase region boundary 4 at: 3.626E-01 7.270E+02
** A2B
BCC#1
Calculated. 15 equilibria
Phase region boundary 5 at: 3.779E-01 1.184E+03
** LIQUID
** A2B
BCC#1
Phase region boundary 6 at: 2.893E-01 1.184E+03
** LIQUID
BCC#1
Calculated 26 equilibria
Phase region boundary 7 at: 4.903E-01 1.184E+03
** LIQUID
A2B
Calculated. 33 equilibria
Phase region boundary 8 at: 6.480E-01 1.038E+03
** LIQUID
A2B
** BCC#1
Phase region boundary 9 at: 7.636E-01 1.038E+03
A2B
** BCC#1
Calculated. 10 equilibria
Terminating at known equilibrium
Phase region boundary 10 at: 8.257E-01 1.038E+03
LIQUID
** BCC#1
Calculated. 8 equilibria
Phase region boundary 11 at: 8.759E-01 1.204E+03
LIQUID
** BCC#1
** FCC
Phase region boundary 12 at: 8.812E-01 1.204E+03
LIQUID
 ** FCC
Calculated 28 equilibria
Phase region boundary 13 at: 9.361E-01 1.204E+03
BCC#1
** FCC
Calculated 18 equilibria
Phase region boundary 14 at: 7.140E-01 3.100E+02
BCC#1
** BCC#2
Calculated. 13 equilibria
Terminating at known equilibrium
Phase region boundary 15 at: 7.140E-01 3.100E+02
BCC#1
** BCC#2
Calculated.. 2 equilibria
Terminating at known equilibrium
Terminating at axis limit.
Phase region boundary 16 at: 7.140E-01 3.100E+02
BCC#1
** BCC#2
Calculated. 13 equilibria
Terminating at known equilibrium
Phase region boundary 17 at: 7.140E-01 3.100E+02
BCC#1
** BCC#2
Calculated.. 2 equilibria
Terminating at known equilibrium
Terminating at axis limit.
Phase region boundary 18 at: 7.140E-01 3.100E+02
BCC#1
** BCC#2
Calculated. 13 equilibria
Terminating at known equilibrium
Phase region boundary 19 at: 7.140E-01 3.100E+02
BCC#1
** BCC#2
Calculated.. 2 equilibria
Terminating at known equilibrium
Terminating at axis limit.
Phase region boundary 20 at: 7.140E-01 3.100E+02
BCC#1
** BCC#2
Calculated. 13 equilibria
Terminating at known equilibrium
Phase region boundary 21 at: 7.140E-01 3.100E+02
** BCC#1
BCC#2
Calculated.. 2 equilibria
Terminating at known equilibrium
Terminating at axis limit.
Phase region boundary 22 at: 7.140E-01 3.100E+02
** BCC#1
BCC#2
Calculated. 13 equilibria
Terminating at known equilibrium
Phase region boundary 23 at: 7.140E-01 3.100E+02
** BCC#1
BCC#2
Calculated.. 2 equilibria
Terminating at known equilibrium
Terminating at axis limit.
Phase region boundary 24 at: 7.140E-01 3.100E+02
** BCC#1
BCC#2
Calculated. 13 equilibria
Terminating at known equilibrium
Phase region boundary 25 at: 3.646E-01 7.700E+02
** A2B
BCC#1
Calculated 10 equilibria
Phase region boundary 26 at: 3.646E-01 7.700E+02
** A2B
BCC#1
Calculated. 3 equilibria
Terminating at known equilibrium
Phase region boundary 27 at: 3.646E-01 7.700E+02
** A2B
BCC#1
Calculated. 13 equilibria
Terminating at known equilibrium
Phase region boundary 28 at: 7.909E-01 7.700E+02
** A2B
BCC#1
Calculated 10 equilibria
Phase region boundary 29 at: 7.909E-01 7.700E+02
** A2B
BCC#1
Calculated. 3 equilibria
Terminating at known equilibrium
Phase region boundary 30 at: 7.909E-01 7.700E+02
** A2B
BCC#1
Calculated. 9 equilibria
Terminating at known equilibrium
Phase region boundary 31 at: 2.436E-01 1.230E+03
** LIQUID
BCC#1
 Calculated. 4 equilibria
Terminating at known equilibrium
Phase region boundary 32 at: 2.436E-01 1.230E+03
** LIQUID
BCC#1
Calculated 26 equilibria
Phase region boundary 33 at: 8.867E-01 1.230E+03
** LIQUID
FCC
Calculated. 2 equilibria
Terminating at known equilibrium
Phase region boundary 34 at: 8.867E-01 1.230E+03
** LIQUID
FCC
Calculated 29 equilibria
Phase region boundary 35 at: 6.405E-03 1.397E+03
LIQUID
** BCC#1
Calculated 9 equilibria
Phase region boundary 36 at: 6.405E-03 1.397E+03
LIQUID
** BCC#1
Calculated. 13 equilibria
Terminating at known equilibrium
Phase region boundary 37 at: 2.296E-01 1.243E+03
LIQUID
** BCC#1
Calculated 20 equilibria
Phase region boundary 38 at: 2.296E-01 1.243E+03
LIQUID
** BCC#1
Calculated. 4 equilibria
Terminating at known equilibrium
Phase region boundary 39 at: 6.122E-01 1.213E+03
LIQUID
** A2B
Calculated. 12 equilibria
Terminating at known equilibrium
Phase region boundary 40 at: 6.122E-01 1.213E+03
LIQUID
** A2B
Calculated. 8 equilibria
Terminating at known equilibrium
Phase region boundary 41 at: 9.927E-01 1.613E+03
LIQUID
** FCC
Calculated. 19 equilibria
Terminating at known equilibrium
Phase region boundary 42 at: 9.927E-01 1.613E+03
LIQUID
** FCC
Calculated 14 equilibria
*** BUFFER SAVED ON FILE: c:\jenkins\workspace\dev_pipeline\generate_console_examples\examples\tcex36a\tcex36.POLY3
CPU time for mapping 1 seconds
POLY: post
POST: s-l d
POST: plot

POST:
POST: set-inter
POST:Hit RETURN to continue
POST: ba
POLY: ba

PARROT VERSION 5.3

Global minimization used as test only
PARROT: @@ This does not look very good, optimize more ...
PARROT: opt 30
Alternate calculation is on
Use 47 experiments, maximum is 2000
Use 1082 real workspace, maximum is 50000
 The following output is provided by subroutine VA05A

AT THE 0 TH ITERATION WE HAVE THE SUM OF SQUARES 5.88513858E-02

1 9.9780E-01 2 9.9671E-01 3 1.0039E+00 4 9.9383E-01 5 1.0104E+00
6 1.0395E+00 7 1.0108E+00 8 9.8922E-01 9 9.8910E-01
AT THE 1 ST ITERATION WE HAVE THE SUM OF SQUARES 5.88554271E-02
1 9.9790E-01 2 9.9671E-01 3 1.0039E+00 4 9.9383E-01 5 1.0104E+00
6 1.0395E+00 7 1.0108E+00 8 9.8922E-01 9 9.8910E-01
AT THE 2 ND ITERATION WE HAVE THE SUM OF SQUARES 5.88532424E-02
1 9.9780E-01 2 9.9681E-01 3 1.0039E+00 4 9.9383E-01 5 1.0104E+00
6 1.0395E+00 7 1.0108E+00 8 9.8922E-01 9 9.8910E-01
AT THE 3 RD ITERATION WE HAVE THE SUM OF SQUARES 5.88529275E-02
1 9.9780E-01 2 9.9671E-01 3 1.0040E+00 4 9.9383E-01 5 1.0104E+00
6 1.0395E+00 7 1.0108E+00 8 9.8922E-01 9 9.8910E-01
AT THE 4 TH ITERATION WE HAVE THE SUM OF SQUARES 5.88588700E-02
1 9.9780E-01 2 9.9671E-01 3 1.0039E+00 4 9.9393E-01 5 1.0104E+00
6 1.0395E+00 7 1.0108E+00 8 9.8922E-01 9 9.8910E-01
AT THE 5 TH ITERATION WE HAVE THE SUM OF SQUARES 5.88509921E-02
1 9.9780E-01 2 9.9671E-01 3 1.0039E+00 4 9.9383E-01 5 1.0105E+00
6 1.0395E+00 7 1.0108E+00 8 9.8922E-01 9 9.8910E-01
AT THE 6 TH ITERATION WE HAVE THE SUM OF SQUARES 5.88507587E-02
1 9.9780E-01 2 9.9671E-01 3 1.0039E+00 4 9.9383E-01 5 1.0105E+00
6 1.0396E+00 7 1.0108E+00 8 9.8922E-01 9 9.8910E-01
AT THE 7 TH ITERATION WE HAVE THE SUM OF SQUARES 5.88505859E-02
1 9.9780E-01 2 9.9671E-01 3 1.0039E+00 4 9.9383E-01 5 1.0105E+00
6 1.0396E+00 7 1.0109E+00 8 9.8922E-01 9 9.8910E-01
AT THE 8 TH ITERATION WE HAVE THE SUM OF SQUARES 5.88511892E-02
1 9.9780E-01 2 9.9671E-01 3 1.0039E+00 4 9.9383E-01 5 1.0105E+00
6 1.0396E+00 7 1.0109E+00 8 9.8932E-01 9 9.8910E-01
AT THE 9 TH ITERATION WE HAVE THE SUM OF SQUARES 5.88504120E-02
1 9.9780E-01 2 9.9671E-01 3 1.0039E+00 4 9.9383E-01 5 1.0105E+00
6 1.0396E+00 7 1.0109E+00 8 9.8922E-01 9 9.8920E-01
THE FINAL SOLUTION CALCULATED BY VA05A REQUIRED 9 iterations
1 9.9780E-01 2 9.9671E-01 3 1.0039E+00 4 9.9383E-01 5 1.0105E+00
6 1.0396E+00 7 1.0109E+00 8 9.8922E-01 9 9.8920E-01
1 7.4326E-03 2 7.4326E-03 3 1.5772E-03 4 2.5373E-03 5 1.3275E-01
6 -1.4001E-01 7 -7.2748E-04 8 8.1726E-03 9 8.1726E-03 10 -2.3980E-04
11 3.2732E-03 12 1.7797E-03 13 2.3825E-04 14 2.8014E-03 15 6.0530E-04
16 1.4495E-03 17 1.4495E-03 18 3.5507E-04 19 6.8543E-04 20 3.5507E-04
21 6.8543E-04 22 -2.1504E-03 23 1.7700E-03 24 3.3071E-03 25 3.3383E-04
26 -2.8028E-03 27 3.2547E-03 28 -1.6514E-03 29 3.8100E-03 30 -1.3488E-02
31 -3.0889E-02 32 -7.0118E-04 33 4.3579E-02 34 6.7271E-02 35 3.5606E-02
36 -8.5035E-02 37 1.1584E-02 38 -5.6982E-02 39 2.0218E-03 40 2.0483E-02
41 1.5384E-02 42 8.7248E-03 43 2.5050E-03 44 -3.2752E-03 45 -1.0616E-02
46 -1.7517E-02 47 -2.5978E-02
THE SUM OF SQUARES IS 5.88504120E-02
PARROT: resc
PARROT: opt 30
Alternate calculation is on
Use 47 experiments, maximum is 2000
Use 1082 real workspace, maximum is 50000
The following output is provided by subroutine VA05A

AT THE 0 TH ITERATION WE HAVE THE SUM OF SQUARES 5.88504120E-02

1 1.0000E+00 2 1.0000E+00 3 1.0000E+00 4 1.0000E+00 5 1.0000E+00
6 1.0000E+00 7 1.0000E+00 8 1.0000E+00 9 1.0000E+00
AT THE 1 ST ITERATION WE HAVE THE SUM OF SQUARES 5.88543926E-02
1 1.0001E+00 2 1.0000E+00 3 1.0000E+00 4 1.0000E+00 5 1.0000E+00
6 1.0000E+00 7 1.0000E+00 8 1.0000E+00 9 1.0000E+00
AT THE 2 ND ITERATION WE HAVE THE SUM OF SQUARES 5.88523123E-02
1 1.0000E+00 2 1.0001E+00 3 1.0000E+00 4 1.0000E+00 5 1.0000E+00
6 1.0000E+00 7 1.0000E+00 8 1.0000E+00 9 1.0000E+00
AT THE 3 RD ITERATION WE HAVE THE SUM OF SQUARES 5.88520389E-02
1 1.0000E+00 2 1.0000E+00 3 1.0001E+00 4 1.0000E+00 5 1.0000E+00
6 1.0000E+00 7 1.0000E+00 8 1.0000E+00 9 1.0000E+00
AT THE 4 TH ITERATION WE HAVE THE SUM OF SQUARES 5.88577975E-02
1 1.0000E+00 2 1.0000E+00 3 1.0000E+00 4 1.0001E+00 5 1.0000E+00
6 1.0000E+00 7 1.0000E+00 8 1.0000E+00 9 1.0000E+00
AT THE 5 TH ITERATION WE HAVE THE SUM OF SQUARES 5.88509851E-02
1 1.0000E+00 2 1.0000E+00 3 1.0000E+00 4 1.0000E+00 5 1.0001E+00
6 1.0000E+00 7 1.0000E+00 8 1.0000E+00 9 1.0000E+00
AT THE 6 TH ITERATION WE HAVE THE SUM OF SQUARES 5.88502669E-02
1 1.0000E+00 2 1.0000E+00 3 1.0000E+00 4 1.0000E+00 5 1.0000E+00
6 1.0001E+00 7 1.0000E+00 8 1.0000E+00 9 1.0000E+00
AT THE 7 TH ITERATION WE HAVE THE SUM OF SQUARES 5.88500913E-02
1 1.0000E+00 2 1.0000E+00 3 1.0000E+00 4 1.0000E+00 5 1.0000E+00
6 1.0001E+00 7 1.0001E+00 8 1.0000E+00 9 1.0000E+00
AT THE 8 TH ITERATION WE HAVE THE SUM OF SQUARES 5.88506027E-02
1 1.0000E+00 2 1.0000E+00 3 1.0000E+00 4 1.0000E+00 5 1.0000E+00
6 1.0001E+00 7 1.0001E+00 8 1.0001E+00 9 1.0000E+00
AT THE 9 TH ITERATION WE HAVE THE SUM OF SQUARES 5.88499539E-02
1 1.0000E+00 2 1.0000E+00 3 1.0000E+00 4 1.0000E+00 5 1.0000E+00
6 1.0001E+00 7 1.0001E+00 8 1.0000E+00 9 1.0001E+00
THE FINAL SOLUTION CALCULATED BY VA05A REQUIRED 9 iterations
1 1.0000E+00 2 1.0000E+00 3 1.0000E+00 4 1.0000E+00 5 1.0000E+00
6 1.0001E+00 7 1.0001E+00 8 1.0000E+00 9 1.0001E+00
1 7.4326E-03 2 7.4326E-03 3 1.5772E-03 4 2.4671E-03 5 1.3275E-01
6 -1.4001E-01 7 -7.2748E-04 8 8.1726E-03 9 8.1726E-03 10 -3.0935E-04
11 3.2656E-03 12 1.6979E-03 13 2.3392E-04 14 2.7388E-03 15 6.0370E-04
16 1.4677E-03 17 1.4677E-03 18 2.5194E-04 19 7.3729E-04 20 2.5194E-04
21 7.3729E-04 22 -2.2202E-03 23 1.7693E-03 24 3.2404E-03 25 3.3281E-04
 26 -2.8657E-03 27 3.2531E-03 28 -1.7249E-03 29 3.8036E-03 30 -1.3488E-02
31 -3.0889E-02 32 -7.0118E-04 33 4.3579E-02 34 6.7271E-02 35 3.5606E-02
36 -8.5035E-02 37 1.1584E-02 38 -5.6982E-02 39 2.0218E-03 40 2.0483E-02
41 1.5384E-02 42 8.7248E-03 43 2.5050E-03 44 -3.2752E-03 45 -1.0616E-02
46 -1.7517E-02 47 -2.5978E-02
THE SUM OF SQUARES IS 5.88499539E-02
PARROT: @@ No change in the parameters, check the diagram again
PARROT: mac tcex36cpd
PARROT: set-echo
NO SUCH COMMAND, USE HELP
PARROT: @@ Calculate the phase diagram
PARROT: @@ This TCM should be run in PARROT
PARROT: go p-3
POLY:
POLY: @@ In PARROT, the global minimization is turned off automatically.
POLY: @@ Back in POLY-3, one needs to turn it on manually, but a warning
POLY: @@ message will be given.
POLY:
POLY: advanced-option global yes,,
Settings for global minimization:
*** WARNING *** Global equilibrium calculation may create new composition sets
and this may corrupt your PARROT work file (.PAR file).
Do not go back to PARROT but exit from POLY after your POLY calculations.
POLY:
POLY: def-com,,,,
POLY: s-a-v 1 w(b) 0 1,,,,
The condition W(B)=.1234 created
POLY: s-a-v 2 t 300 1700,,,,
The condition T=942.2 created
POLY: s-c t=500
POLY: l-c
W(B)=0.1234, T=500
DEGREES OF FREEDOM 2
POLY: c-e
Creating condition P=1E5
Creating condition N=1
Using global minimization procedure
Calculated 628 grid points in 0 s
Found the set of lowest grid points in 0 s
Calculated POLY solution 0 s, total time 0 s
POLY: save tcex36 y

This file contains results from a previous STEP or MAP command.

The SAVE command will save the current status of the program but destroy
the results from the previous STEP or MAP commands.
POLY: map
Version S mapping is selected
Generating start equilibrium 1
Generating start equilibrium 2
Generating start equilibrium 3
Generating start equilibrium 4
Generating start equilibrium 5
Generating start equilibrium 6
Generating start equilibrium 7
Generating start equilibrium 8
Generating start equilibrium 9
Generating start equilibrium 10
Generating start equilibrium 11
Generating start equilibrium 12
Organizing start points
Using ADDED start equilibria
Generating start point 1
Generating start point 2
Generating start point 3
Generating start point 4
Generating start point 5
Generating start point 6
Generating start point 7
Generating start point 8
Generating start point 9
Generating start point 10
Working hard
Generating start point 11
Generating start point 12
Generating start point 13
Generating start point 14
Generating start point 15
Generating start point 16
Generating start point 17
Generating start point 18
Generating start point 19
Generating start point 20
Working hard
Generating start point 21
Generating start point 22
Generating start point 23
Generating start point 24
Generating start point 25
Generating start point 26
Generating start point 27
Generating start point 28
Phase region boundary 1 at: 7.140E-01 3.100E+02
BCC#1
** BCC#2
Calculated.. 2 equilibria
Terminating at axis limit.
Phase region boundary 2 at: 7.141E-01 3.000E+02
BCC#1
** BCC#2
Calculated. 14 equilibria
Phase region boundary 3 at: 6.816E-01 7.270E+02
** A2B
BCC#1
** BCC#2
Phase region boundary 4 at: 3.625E-01 7.270E+02
** A2B
 BCC#1
Calculated. 15 equilibria
Phase region boundary 5 at: 3.779E-01 1.184E+03
** LIQUID
** A2B
BCC#1
Phase region boundary 6 at: 2.893E-01 1.184E+03
** LIQUID
BCC#1
Calculated 27 equilibria
Phase region boundary 7 at: 4.903E-01 1.184E+03
** LIQUID
A2B
Calculated. 33 equilibria
Phase region boundary 8 at: 6.480E-01 1.038E+03
** LIQUID
A2B
** BCC#1
Phase region boundary 9 at: 7.636E-01 1.038E+03
A2B
** BCC#1
Calculated. 10 equilibria
Terminating at known equilibrium
Phase region boundary 10 at: 8.257E-01 1.038E+03
LIQUID
** BCC#1
Calculated. 8 equilibria
Phase region boundary 11 at: 8.758E-01 1.204E+03
LIQUID
** BCC#1
** FCC
Phase region boundary 12 at: 8.811E-01 1.204E+03
LIQUID
** FCC
Calculated 31 equilibria
Phase region boundary 13 at: 9.361E-01 1.204E+03
BCC#1
** FCC
Calculated 21 equilibria
Phase region boundary 14 at: 7.140E-01 3.100E+02
BCC#1
** BCC#2
Calculated. 13 equilibria
Terminating at known equilibrium
Phase region boundary 15 at: 7.140E-01 3.100E+02
BCC#1
** BCC#2
Calculated.. 2 equilibria
Terminating at known equilibrium
Terminating at axis limit.
Phase region boundary 16 at: 7.140E-01 3.100E+02
BCC#1
** BCC#2
Calculated. 13 equilibria
Terminating at known equilibrium
Phase region boundary 17 at: 7.140E-01 3.100E+02
BCC#1
** BCC#2
Calculated.. 2 equilibria
Terminating at known equilibrium
Terminating at axis limit.
Phase region boundary 18 at: 7.140E-01 3.100E+02
BCC#1
** BCC#2
Calculated. 13 equilibria
Terminating at known equilibrium
Phase region boundary 19 at: 7.140E-01 3.100E+02
BCC#1
** BCC#2
Calculated.. 2 equilibria
Terminating at known equilibrium
Terminating at axis limit.
Phase region boundary 20 at: 7.140E-01 3.100E+02
BCC#1
** BCC#2
Calculated. 13 equilibria
Terminating at known equilibrium
Phase region boundary 21 at: 7.140E-01 3.100E+02
** BCC#1
BCC#2
Calculated.. 2 equilibria
Terminating at known equilibrium
Terminating at axis limit.
Phase region boundary 22 at: 7.140E-01 3.100E+02
** BCC#1
BCC#2
Calculated. 13 equilibria
Terminating at known equilibrium
Phase region boundary 23 at: 7.140E-01 3.100E+02
** BCC#1
BCC#2
Calculated.. 2 equilibria
Terminating at known equilibrium
Terminating at axis limit.
Phase region boundary 24 at: 7.140E-01 3.100E+02
** BCC#1
 BCC#2
Calculated. 13 equilibria
Terminating at known equilibrium
Phase region boundary 25 at: 3.646E-01 7.700E+02
** A2B
BCC#1
Calculated 10 equilibria
Phase region boundary 26 at: 3.646E-01 7.700E+02
** A2B
BCC#1
Calculated. 3 equilibria
Terminating at known equilibrium
Phase region boundary 27 at: 3.646E-01 7.700E+02
** A2B
BCC#1
Calculated. 13 equilibria
Terminating at known equilibrium
Phase region boundary 28 at: 7.909E-01 7.700E+02
** A2B
BCC#1
Calculated 10 equilibria
Phase region boundary 29 at: 7.909E-01 7.700E+02
** A2B
BCC#1
Calculated. 3 equilibria
Terminating at known equilibrium
Phase region boundary 30 at: 7.909E-01 7.700E+02
** A2B
BCC#1
Calculated. 9 equilibria
Terminating at known equilibrium
Phase region boundary 31 at: 2.436E-01 1.230E+03
** LIQUID
BCC#1
Calculated. 4 equilibria
Terminating at known equilibrium
Phase region boundary 32 at: 2.436E-01 1.230E+03
** LIQUID
BCC#1
Calculated 26 equilibria
Phase region boundary 33 at: 8.867E-01 1.230E+03
** LIQUID
FCC
Calculated. 2 equilibria
Terminating at known equilibrium
Phase region boundary 34 at: 8.867E-01 1.230E+03
** LIQUID
FCC
Calculated 29 equilibria
Phase region boundary 35 at: 6.405E-03 1.397E+03
LIQUID
** BCC#1
Calculated 10 equilibria
Phase region boundary 36 at: 6.405E-03 1.397E+03
LIQUID
** BCC#1
Calculated. 13 equilibria
Terminating at known equilibrium
Phase region boundary 37 at: 2.296E-01 1.243E+03
LIQUID
** BCC#1
Calculated 23 equilibria
Phase region boundary 38 at: 2.296E-01 1.243E+03
LIQUID
** BCC#1
Calculated. 4 equilibria
Terminating at known equilibrium
Phase region boundary 39 at: 6.122E-01 1.213E+03
LIQUID
** A2B
Calculated. 12 equilibria
Terminating at known equilibrium
Phase region boundary 40 at: 6.122E-01 1.213E+03
LIQUID
** A2B
Calculated. 8 equilibria
Terminating at known equilibrium
Phase region boundary 41 at: 9.927E-01 1.613E+03
LIQUID
** FCC
Calculated. 19 equilibria
Terminating at known equilibrium
Phase region boundary 42 at: 9.927E-01 1.613E+03
LIQUID
** FCC
Calculated 14 equilibria
*** BUFFER SAVED ON FILE: c:\jenkins\workspace\dev_pipeline\generate_console_examples\examples\tcex36a\tcex36.POLY3
CPU time for mapping 1 seconds
POLY: post
POST: s-l d
POST: plot
POST:
POST: set-inter
POST:Hit RETURN to continue
POST: ba
POLY: ba

PARROT VERSION 5.3

Global minimization used as test only
PARROT: @@ Turn off alternate mode and try to calculate all equilibria
PARROT: s-alt Y
Alternate calculation is on
PARROT: ed
ED_EXP: read 1
ED_EXP: c-a
Eq Lab Iter Weight Temp Exp Fix phases or comments
1 AINV 3 1. 1184.0 LIQUID A2B BCC
2 AINV 2 1. 1312.5 LIQUID A2B
3 AINV 3 1. 1038.5 LIQUID A2B BCC
4 AINV 3 1. 1204.4 LIQUID BCC FCC
5 AINV 3 1. 727.0 A2B BCC BCC#2
6 AINV 2 1. 726.0 BCC BCC#2
10 ALF < unused > 1594.0 LIQUID FCC
11 ALF < unused > 1548.0 LIQUID FCC
12 ALF < unused > 1499.0 LIQUID FCC
13 ALF < unused > 1438.0 LIQUID FCC
20 ATIE 3 1. 1413.0 LIQUID FCC
21 ATIE 3 1. 1337.0 LIQUID FCC
22 ATIE 3 1. 1213.0 LIQUID FCC
23 ATIE 3 1. 1100.0 LIQUID BCC
100 AA 2 1. 1573.0 LIQUID
101 AA 2 1. 1573.0 LIQUID
102 AA 2 1. 1573.0 LIQUID
103 AA 2 1. 1573.0 LIQUID
104 AA 2 1. 1573.0 LIQUID
105 AA 2 1. 1573.0 LIQUID
106 AA 2 1. 1573.0 LIQUID
107 AA 2 1. 1573.0 LIQUID
108 AA 2 1. 1573.0 LIQUID
110 AH 2 1. 1773.0 LIQUID
111 AH 2 1. 1773.0 LIQUID
112 AH 2 1. 1773.0 LIQUID
113 AH 2 1. 1773.0 LIQUID
114 AH 2 1. 1773.0 LIQUID
115 AH 2 1. 1773.0 LIQUID
116 AH 2 1. 1773.0 LIQUID
117 AH 2 1. 1773.0 LIQUID
118 AH 2 1. 1773.0 LIQUID
ED_EXP: @@ Remove the equilibria with just liquid as we do not optimize
ED_EXP: @@ any liquid parameters and restore those with label ALF
ED_EXP: s-we 0 100-118
ED_EXP: s-we 1 alf
Changed weight on 4 equilibria.
ED_EXP: s-e 1
Equilibrium number 1 , label AINV
ED_EXP: c-a
Eq Lab Iter Weight Temp Exp Fix phases or comments
1 AINV 2 1. 1184.0 LIQUID A2B BCC
2 AINV 2 1. 1312.5 LIQUID A2B
3 AINV 2 1. 1038.5 LIQUID A2B BCC
4 AINV 2 1. 1204.4 LIQUID BCC FCC
5 AINV 2 1. 727.0 A2B BCC BCC#2
6 AINV 2 1. 726.0 BCC BCC#2
10 ALF 3 1. 1594.0 LIQUID FCC
11 ALF 3 1. 1548.0 LIQUID FCC
12 ALF 3 1. 1499.0 LIQUID FCC
13 ALF 3 1. 1438.0 LIQUID FCC
20 ATIE 2 1. 1413.0 LIQUID FCC
21 ATIE 2 1. 1337.0 LIQUID FCC
22 ATIE 2 1. 1213.0 LIQUID FCC
23 ATIE 2 1. 1100.0 LIQUID BCC
100 AA < unused > 1573.0 LIQUID
101 AA < unused > 1573.0 LIQUID
102 AA < unused > 1573.0 LIQUID
103 AA < unused > 1573.0 LIQUID
104 AA < unused > 1573.0 LIQUID
105 AA < unused > 1573.0 LIQUID
106 AA < unused > 1573.0 LIQUID
107 AA < unused > 1573.0 LIQUID
108 AA < unused > 1573.0 LIQUID
110 AH < unused > 1773.0 LIQUID
111 AH < unused > 1773.0 LIQUID
 112 AH < unused > 1773.0 LIQUID
113 AH < unused > 1773.0 LIQUID
114 AH < unused > 1773.0 LIQUID
115 AH < unused > 1773.0 LIQUID
116 AH < unused > 1773.0 LIQUID
117 AH < unused > 1773.0 LIQUID
118 AH < unused > 1773.0 LIQUID
ED_EXP: save
ED_EXP: @@ Save changes
ED_EXP: ba
PARROT: opt 0
Use 29 experiments, maximum is 2000
Use 740 real workspace, maximum is 50000
PARROT: l-r C SCREEN

===================================================
OUTPUT FROM P A R R O T. DATE 2024.10.15 15:31: 0

*** SUCCESSFUL OPTIMIZATION. ***

NUMBER OF ITERATIONS: 0

== OPTIMIZING CONDITIONS ==
RELATIVE STANDARD DEVIATIONS FOR EXPERIMENTS: N
MINIMUM SAVE ON FILE: Y
ERROR FOR INEQUALITIES = 1.00000000E+00
RELATIVE STEP FOR CALCULATION OF DERIVATIVES = 1.00000000E-04
ARGUMENTS FOR SUBROUTINE VA05AD (HSL)
MAXFUN = 0 DMAX = 1.00000000E+02 H = 1.00000000E-04
ACC = (INITIAL SUM OF SQUARES) * 1.00000000E-03

== OPTIMIZING VARIABLES ==
AVAILABLE VARIABLES ARE V1 TO V00
VAR. VALUE START VALUE SCALING FACTOR REL.STAND.DEV
V1 2.02794315E+04 2.02794315E+04 2.02794315E+04 7.91928257E-02
V2 -2.92509568E+01 -2.92509568E+01 -2.92509568E+01 3.42563287E-01
V11 -2.18109901E+04 -2.18109901E+04 -2.18109901E+04 3.96976145E-02
V12 1.51615699E+01 1.51615699E+01 1.51615699E+01 5.86492608E-02
V15 2.43843119E+04 2.43843119E+04 2.43843119E+04 6.09982802E-01
V16 -8.58207859E+00 -8.58122047E+00 -8.58122047E+00 2.04927287E+00
V17 3.11773767E+03 3.11742593E+03 3.11742593E+03 1.45720325E+00
V19 2.19408899E+04 2.19408899E+04 2.19408899E+04 4.63892028E+00
V20 -7.00145548E+00 -7.00075541E+00 -7.00075541E+00 1.12676044E+01
NUMBER OF OPTIMIZING VARIABLES : 9
ALL OTHER VARIABLES ARE FIX WITH THE VALUE ZERO
THE SUM OF SQUARES HAS CHANGED FROM 5.88504120E-02 TO 1.03756287E+01
DEGREES OF FREEDOM 20. REDUCED SUM OF SQUARES 5.18781434E-01

SYMBOL STATUS VALUE/FUNCTION

FUNCTION R 298.15 8.31451000000000 ; 6000 N REF0 !
2 RTLNP 20000000 +R*T*LN(1E-05*P)
FUNCTION V1 298.15 20279.4314954086 ; 6000 N REF0 !
FUNCTION V2 298.15 -29.2509567597910 ; 6000 N REF0 !
FUNCTION V11 298.15 -21810.9900763000 ; 6000 N REF0 !
FUNCTION V12 298.15 15.1615699403210 ; 6000 N REF0 !
FUNCTION V15 298.15 24384.3119222777 ; 6000 N REF0 !
FUNCTION V16 298.15 -8.58207858760583 ; 6000 N REF0 !
FUNCTION V17 298.15 3117.73767309665 ; 6000 N REF0 !
FUNCTION V19 298.15 21940.8898903921 ; 6000 N REF0 !
FUNCTION V20 298.15 -7.00145548404966 ; 6000 N REF0 !
LIQUID:L (A,B)1.0
- This phase is a liquid

==== [A] ====

G(LIQUID,A;0) 500 +14000-10*T; 2000 N

==== [B] ====

G(LIQUID,B;0) 500 +18000-12*T; 2000 N

==== [A, B] ====

L(LIQUID,A,B;0) 500 +V11+V12*T; 2000 N
L(LIQUID,A,B;1) 500 +V13+V14*T; 2000 N

$ ====== BLOCK NUMBER 1

DEFINED CONSTANTS
DX=2E-2, P0=101325, DH=500, DT=10
DEFINED FUNCTIONS AND VARIABLES%
HTR=HM(LIQUID)-HM(A2B)
1 T=1193 1184. 10. -9.002 -0.9002
1 W(LIQUID,B)=0.408 0.4170 2.00E-02 9.0023E-03 0.4501
1 W(BCC#1,B)=0.13 0.1325 2.00E-02 2.5110E-03 0.1256
2 T=1341 1312. 10. -28.53 -2.853
2 HTR=3727 3727. 5.00E+02 -0.3638 -7.2770E-04
3 T=1049 1038. 10. -10.54 -1.054
3 W(LIQUID,A)=0.27 0.2738 2.00E-02 3.7580E-03 0.1879
3 W(BCC#1,A)=9.3E-2 9.3931E-02 2.00E-02 9.3112E-04 4.6556E-02
4 T=1203 1204. 10. 1.425 0.1425
4 W(LIQUID,A)=0.19 0.1889 2.00E-02 -1.0604E-03 -5.3019E-02
4 W(BCC#1,A)=6.9E-2 6.8483E-02 2.00E-02 -5.1666E-04 -2.5833E-02
4 W(FCC,A)=6E-2 5.9382E-02 2.00E-02 -6.1767E-04 -3.0884E-02
5 T=726 727.0 10. 1.009 0.1009
5 X(BCC#1,B)=3.7E-2 3.7326E-02 2.00E-02 3.2606E-04 1.6303E-02
5 X(BCC#2,A)=0.114 0.1146 2.00E-02 6.4970E-04 3.2485E-02
6 X(BCC#1,B)=3.7E-2 3.7042E-02 2.00E-02 4.1911E-05 2.0956E-03
6 X(BCC#2,A)=0.114 0.1139 2.00E-02 -5.0621E-05 -2.5310E-03
10 W(LIQUID,A)=2E-2 1.9382E-02 2.00E-02 -6.1755E-04 -3.0878E-02
11 W(LIQUID,A)=4.2E-2 4.1481E-02 2.00E-02 -5.1853E-04 -2.5926E-02
12 W(LIQUID,A)=6.5E-2 6.4385E-02 2.00E-02 -6.1455E-04 -3.0728E-02
13 W(LIQUID,A)=9.3E-2 9.2002E-02 2.00E-02 -9.9752E-04 -4.9876E-02
20 W(LIQUID,A)=0.104 0.1030 2.00E-02 -9.6353E-04 -4.8176E-02
20 W(FCC,A)=3.8E-2 3.7715E-02 2.00E-02 -2.8484E-04 -1.4242E-02
21 W(LIQUID,A)=0.136 0.1356 2.00E-02 -4.1873E-04 -2.0936E-02
21 W(FCC,A)=4.7E-2 4.6618E-02 2.00E-02 -3.8208E-04 -1.9104E-02
22 W(LIQUID,A)=0.187 0.1856 2.00E-02 -1.3888E-03 -6.9440E-02
22 W(FCC,A)=5.9E-2 5.8640E-02 2.00E-02 -3.6037E-04 -1.8018E-02
23 W(LIQUID,A)=0.245 0.2435 2.00E-02 -1.5426E-03 -7.7132E-02
23 W(BCC#1,A)=8.5E-2 8.4427E-02 2.00E-02 -5.7339E-04 -2.8669E-02

PARROT:
PARROT:Hit RETURN to continue
PARROT: @@ When we optimize zero times we sometimes find an error for
PARROT: @@ equilibrium 4. It can be on the wrong side, at high A instead
PARROT: @@ of high B. Try to correct that in the Edit module.
PARROT: ed
ED_EXP: read 1
ED_EXP: s-e 4
Equilibrium number 4 , label AINV
ED_EXP: s-a-s
T /1204.424719/: 1200
Automatic start values for phase constituents? /N/: N

Phase LIQUID
Major constituent(s) /b/: b

Phase BCC
Major constituent(s) /b/: b

Phase FCC
Major constituent(s) /b/: b
ED_EXP:
ED_EXP: c-e
Testing result with global minimization
13 ITS, CPU TIME USED 0 SECONDS
ED_EXP: l-e
OUTPUT TO SCREEN OR FILE /SCREEN/:
Options /VWCS/: VWCS
Output from POLY-3, equilibrium = 4, label AINV, database:
Conditions:
P=101325
FIXED PHASES
LIQUID=1 BCC#1=1 FCC=1
DEGREES OF FREEDOM 0
Temperature 1204.42 K ( 931.27 C), Pressure 1.013250E+05
Number of moles of components 3.00000E+00, Mass in grams 1.30212E+02
Total Gibbs energy -9.82809E+03, Enthalpy 1.98600E+04, Volume 0.00000E+00
Component Moles W-Fraction Activity Potential Ref.stat
A 6.5962E-01 1.0131E-01 3.8835E-01 -9.4718E+03 SER
B 2.3404E+00 8.9869E-01 8.5833E-01 -1.5298E+03 SER
FCC Status FIXED Driving force 0.0000E+00
Moles 1.0000E+00, Mass 4.5911E+01, Volume fraction 0.0000E+00 Mass fractions:
B 9.40618E-01 A 5.93823E-02
BCC#1 Status FIXED Driving force 0.0000E+00
Moles 1.0000E+00, Mass 4.5342E+01, Volume fraction 0.0000E+00 Mass fractions:
B 9.31517E-01 A 6.84833E-02
LIQUID Status FIXED Driving force 0.0000E+00
Moles 1.0000E+00, Mass 3.8959E+01, Volume fraction 0.0000E+00 Mass fractions:
B 8.11060E-01 A 1.88940E-01
EXPERIMENT T=1203:DT $1204.42:10 NO=1
EXPERIMENT W(LIQUID,A)=0.19:DX $0.18894:2E-2 NO=2
EXPERIMENT W(BCC#1,A)=6.9E-2:DX $6.84833E-2:2E-2 NO=3
EXPERIMENT W(FCC,A)=6E-2:DX $5.93823E-2:2E-2 NO=4
ED_EXP: ba
PARROT: @@ The error is still there, calculate the phase diagram.
PARROT: mac tcex36cpd
PARROT: set-echo
NO SUCH COMMAND, USE HELP
PARROT: @@ Calculate the phase diagram
PARROT: @@ This TCM should be run in PARROT
PARROT: go p-3
POLY:
POLY: @@ In PARROT, the global minimization is turned off automatically.
POLY: @@ Back in POLY-3, one needs to turn it on manually, but a warning
POLY: @@ message will be given.
POLY:
POLY: advanced-option global yes,,
Settings for global minimization:
*** WARNING *** Global equilibrium calculation may create new composition sets
and this may corrupt your PARROT work file (.PAR file).
Do not go back to PARROT but exit from POLY after your POLY calculations.
POLY:
POLY: def-com,,,,
POLY: s-a-v 1 w(b) 0 1,,,,
The condition W(B)=.1234 created
POLY: s-a-v 2 t 300 1700,,,,
The condition T=942.2 created
POLY: s-c t=500
POLY: l-c
W(B)=0.1234, T=500
DEGREES OF FREEDOM 2
POLY: c-e
Creating condition P=1E5
Creating condition N=1
Using global minimization procedure
Calculated 628 grid points in 0 s
Found the set of lowest grid points in 0 s
Calculated POLY solution 0 s, total time 0 s
POLY: save tcex36 y

This file contains results from a previous STEP or MAP command.

The SAVE command will save the current status of the program but destroy
the results from the previous STEP or MAP commands.
POLY: map
 Version S mapping is selected
Generating start equilibrium 1
Generating start equilibrium 2
Generating start equilibrium 3
Generating start equilibrium 4
Generating start equilibrium 5
Generating start equilibrium 6
Generating start equilibrium 7
Generating start equilibrium 8
Generating start equilibrium 9
Generating start equilibrium 10
Generating start equilibrium 11
Generating start equilibrium 12
Organizing start points
Using ADDED start equilibria
Generating start point 1
Generating start point 2
Generating start point 3
Generating start point 4
Generating start point 5
Generating start point 6
Generating start point 7
Generating start point 8
Generating start point 9
Generating start point 10
Working hard
Generating start point 11
Generating start point 12
Generating start point 13
Generating start point 14
Generating start point 15
Generating start point 16
Generating start point 17
Generating start point 18
Generating start point 19
Generating start point 20
Working hard
Generating start point 21
Generating start point 22
Generating start point 23
Generating start point 24
Generating start point 25
Generating start point 26
Generating start point 27
Generating start point 28
Phase region boundary 1 at: 7.140E-01 3.100E+02
BCC#1
** BCC#2
Calculated.. 2 equilibria
Terminating at axis limit.
Phase region boundary 2 at: 7.141E-01 3.000E+02
BCC#1
** BCC#2
Calculated. 14 equilibria
Phase region boundary 3 at: 6.816E-01 7.270E+02
** A2B
BCC#1
** BCC#2
Phase region boundary 4 at: 3.625E-01 7.270E+02
** A2B
BCC#1
Calculated. 15 equilibria
Phase region boundary 5 at: 3.779E-01 1.184E+03
** LIQUID
** A2B
BCC#1
Phase region boundary 6 at: 2.893E-01 1.184E+03
** LIQUID
BCC#1
Calculated 27 equilibria
Phase region boundary 7 at: 4.903E-01 1.184E+03
** LIQUID
A2B
Calculated. 33 equilibria
Phase region boundary 8 at: 6.480E-01 1.038E+03
** LIQUID
A2B
** BCC#1
Phase region boundary 9 at: 7.636E-01 1.038E+03
A2B
** BCC#1
Calculated. 10 equilibria
Terminating at known equilibrium
Phase region boundary 10 at: 8.257E-01 1.038E+03
LIQUID
** BCC#1
Calculated. 8 equilibria
Phase region boundary 11 at: 8.758E-01 1.204E+03
LIQUID
** BCC#1
** FCC
Phase region boundary 12 at: 8.811E-01 1.204E+03
LIQUID
** FCC
Calculated 31 equilibria
Phase region boundary 13 at: 9.361E-01 1.204E+03
BCC#1
** FCC
Calculated 21 equilibria
Phase region boundary 14 at: 7.140E-01 3.100E+02
BCC#1
** BCC#2
Calculated. 13 equilibria
Terminating at known equilibrium
Phase region boundary 15 at: 7.140E-01 3.100E+02
BCC#1
** BCC#2
Calculated.. 2 equilibria
Terminating at known equilibrium
Terminating at axis limit.
Phase region boundary 16 at: 7.140E-01 3.100E+02
BCC#1
** BCC#2
Calculated. 13 equilibria
Terminating at known equilibrium
Phase region boundary 17 at: 7.140E-01 3.100E+02
BCC#1
** BCC#2
Calculated.. 2 equilibria
Terminating at known equilibrium
Terminating at axis limit.
Phase region boundary 18 at: 7.140E-01 3.100E+02
BCC#1
** BCC#2
Calculated. 13 equilibria
Terminating at known equilibrium
Phase region boundary 19 at: 7.140E-01 3.100E+02
BCC#1
** BCC#2
Calculated.. 2 equilibria
Terminating at known equilibrium
Terminating at axis limit.
Phase region boundary 20 at: 7.140E-01 3.100E+02
BCC#1
** BCC#2
Calculated. 13 equilibria
Terminating at known equilibrium
Phase region boundary 21 at: 7.140E-01 3.100E+02
** BCC#1
BCC#2
Calculated.. 2 equilibria
Terminating at known equilibrium
Terminating at axis limit.
Phase region boundary 22 at: 7.140E-01 3.100E+02
** BCC#1
BCC#2
Calculated. 13 equilibria
Terminating at known equilibrium
Phase region boundary 23 at: 7.140E-01 3.100E+02
** BCC#1
BCC#2
Calculated.. 2 equilibria
Terminating at known equilibrium
Terminating at axis limit.
Phase region boundary 24 at: 7.140E-01 3.100E+02
** BCC#1
BCC#2
Calculated. 13 equilibria
Terminating at known equilibrium
Phase region boundary 25 at: 3.646E-01 7.700E+02
** A2B
BCC#1
Calculated 10 equilibria
Phase region boundary 26 at: 3.646E-01 7.700E+02
** A2B
BCC#1
Calculated. 3 equilibria
Terminating at known equilibrium
Phase region boundary 27 at: 3.646E-01 7.700E+02
** A2B
BCC#1
Calculated. 13 equilibria
Terminating at known equilibrium
Phase region boundary 28 at: 7.909E-01 7.700E+02
** A2B
BCC#1
Calculated 10 equilibria
Phase region boundary 29 at: 7.909E-01 7.700E+02
** A2B
BCC#1
Calculated. 3 equilibria
Terminating at known equilibrium
Phase region boundary 30 at: 7.909E-01 7.700E+02
** A2B
BCC#1
Calculated. 9 equilibria
Terminating at known equilibrium
Phase region boundary 31 at: 2.436E-01 1.230E+03
** LIQUID
BCC#1
Calculated. 4 equilibria
Terminating at known equilibrium
Phase region boundary 32 at: 2.436E-01 1.230E+03
** LIQUID
BCC#1
Calculated 26 equilibria
 Phase region boundary 33 at: 8.867E-01 1.230E+03
** LIQUID
FCC
Calculated. 2 equilibria
Terminating at known equilibrium
Phase region boundary 34 at: 8.867E-01 1.230E+03
** LIQUID
FCC
Calculated 29 equilibria
Phase region boundary 35 at: 6.405E-03 1.397E+03
LIQUID
** BCC#1
Calculated 10 equilibria
Phase region boundary 36 at: 6.405E-03 1.397E+03
LIQUID
** BCC#1
Calculated. 13 equilibria
Terminating at known equilibrium
Phase region boundary 37 at: 2.296E-01 1.243E+03
LIQUID
** BCC#1
Calculated 23 equilibria
Phase region boundary 38 at: 2.296E-01 1.243E+03
LIQUID
** BCC#1
Calculated. 4 equilibria
Terminating at known equilibrium
Phase region boundary 39 at: 6.122E-01 1.213E+03
LIQUID
** A2B
Calculated. 12 equilibria
Terminating at known equilibrium
Phase region boundary 40 at: 6.122E-01 1.213E+03
LIQUID
** A2B
Calculated. 8 equilibria
Terminating at known equilibrium
Phase region boundary 41 at: 9.927E-01 1.613E+03
LIQUID
** FCC
Calculated. 19 equilibria
Terminating at known equilibrium
Phase region boundary 42 at: 9.927E-01 1.613E+03
LIQUID
** FCC
Calculated 14 equilibria
*** BUFFER SAVED ON FILE: c:\jenkins\workspace\dev_pipeline\generate_console_examples\examples\tcex36a\tcex36.POLY3
CPU time for mapping 1 seconds
POLY: post
POST: s-l d
POST: plot

POST:
POST: set-inter
POST:Hit RETURN to continue
POST: @@ The phase diagram shows there is no equilibrium between liquid,
POST: @@ fcc and bcc at high B content. For the moment we better remove
POST: @@ equilibrium 4 from the optimization.
POST: ba
POLY: ba

PARROT VERSION 5.3

Global minimization used as test only
PARROT: ed
ED_EXP: read 1
ED_EXP: s-we 0 4
ED_EXP: save
ED_EXP: ba
PARROT: opt 0
Use 25 experiments, maximum is 2000
Use 664 real workspace, maximum is 50000
PARROT: l-r C SCREEN
 ===================================================
OUTPUT FROM P A R R O T. DATE 2024.10.15 15:31:24

*** SUCCESSFUL OPTIMIZATION. ***

NUMBER OF ITERATIONS: 0

== OPTIMIZING CONDITIONS ==
RELATIVE STANDARD DEVIATIONS FOR EXPERIMENTS: N
MINIMUM SAVE ON FILE: Y
ERROR FOR INEQUALITIES = 1.00000000E+00
RELATIVE STEP FOR CALCULATION OF DERIVATIVES = 1.00000000E-04
ARGUMENTS FOR SUBROUTINE VA05AD (HSL)
MAXFUN = 0 DMAX = 1.00000000E+02 H = 1.00000000E-04
ACC = (INITIAL SUM OF SQUARES) * 1.00000000E-03

== OPTIMIZING VARIABLES ==
AVAILABLE VARIABLES ARE V1 TO V00
VAR. VALUE START VALUE SCALING FACTOR REL.STAND.DEV
V1 2.02794315E+04 2.02794315E+04 2.02794315E+04 7.91928257E-02
V2 -2.92509568E+01 -2.92509568E+01 -2.92509568E+01 3.42563287E-01
V11 -2.18109901E+04 -2.18109901E+04 -2.18109901E+04 3.96976145E-02
V12 1.51615699E+01 1.51615699E+01 1.51615699E+01 5.86492608E-02
V15 2.43843119E+04 2.43843119E+04 2.43843119E+04 6.09982802E-01
V16 -8.58207859E+00 -8.58122047E+00 -8.58122047E+00 2.04927287E+00
V17 3.11773767E+03 3.11742593E+03 3.11742593E+03 1.45720325E+00
V19 2.19408899E+04 2.19408899E+04 2.19408899E+04 4.63892028E+00
V20 -7.00145548E+00 -7.00075541E+00 -7.00075541E+00 1.12676044E+01
NUMBER OF OPTIMIZING VARIABLES : 9
ALL OTHER VARIABLES ARE FIX WITH THE VALUE ZERO
THE SUM OF SQUARES HAS CHANGED FROM 5.88504120E-02 TO 1.03508983E+01
DEGREES OF FREEDOM 16. REDUCED SUM OF SQUARES 6.46931144E-01

SYMBOL STATUS VALUE/FUNCTION

FUNCTION R 298.15 8.31451000000000 ; 6000 N REF0 !
2 RTLNP 20000000 +R*T*LN(1E-05*P)
FUNCTION V1 298.15 20279.4314954086 ; 6000 N REF0 !
FUNCTION V2 298.15 -29.2509567597910 ; 6000 N REF0 !
FUNCTION V11 298.15 -21810.9900763000 ; 6000 N REF0 !
FUNCTION V12 298.15 15.1615699403210 ; 6000 N REF0 !
FUNCTION V15 298.15 24384.3119222777 ; 6000 N REF0 !
FUNCTION V16 298.15 -8.58207858760583 ; 6000 N REF0 !
FUNCTION V17 298.15 3117.73767309665 ; 6000 N REF0 !
FUNCTION V19 298.15 21940.8898903921 ; 6000 N REF0 !
FUNCTION V20 298.15 -7.00145548404966 ; 6000 N REF0 !
LIQUID:L (A,B)1.0
- This phase is a liquid

==== [A] ====

G(LIQUID,A;0) 500 +14000-10*T; 2000 N

==== [B] ====

G(LIQUID,B;0) 500 +18000-12*T; 2000 N

==== [A, B] ====

L(LIQUID,A,B;0) 500 +V11+V12*T; 2000 N
L(LIQUID,A,B;1) 500 +V13+V14*T; 2000 N

$ ====== BLOCK NUMBER 1

DEFINED CONSTANTS
DX=2E-2, P0=101325, DH=500, DT=10
DEFINED FUNCTIONS AND VARIABLES%
HTR=HM(LIQUID)-HM(A2B)
1 T=1193 1184. 10. -9.002 -0.9002
1 W(LIQUID,B)=0.408 0.4170 2.00E-02 9.0023E-03 0.4501
1 W(BCC#1,B)=0.13 0.1325 2.00E-02 2.5110E-03 0.1256
2 T=1341 1312. 10. -28.53 -2.853
2 HTR=3727 3727. 5.00E+02 -0.3638 -7.2770E-04
3 T=1049 1038. 10. -10.54 -1.054
3 W(LIQUID,A)=0.27 0.2738 2.00E-02 3.7580E-03 0.1879
3 W(BCC#1,A)=9.3E-2 9.3931E-02 2.00E-02 9.3112E-04 4.6556E-02
5 T=726 727.0 10. 1.009 0.1009
5 X(BCC#1,B)=3.7E-2 3.7326E-02 2.00E-02 3.2606E-04 1.6303E-02
5 X(BCC#2,A)=0.114 0.1146 2.00E-02 6.4970E-04 3.2485E-02
6 X(BCC#1,B)=3.7E-2 3.7042E-02 2.00E-02 4.1911E-05 2.0956E-03
6 X(BCC#2,A)=0.114 0.1139 2.00E-02 -5.0621E-05 -2.5310E-03
10 W(LIQUID,A)=2E-2 1.9382E-02 2.00E-02 -6.1755E-04 -3.0878E-02
11 W(LIQUID,A)=4.2E-2 4.1481E-02 2.00E-02 -5.1853E-04 -2.5926E-02
12 W(LIQUID,A)=6.5E-2 6.4385E-02 2.00E-02 -6.1455E-04 -3.0728E-02
13 W(LIQUID,A)=9.3E-2 9.2002E-02 2.00E-02 -9.9752E-04 -4.9876E-02
20 W(LIQUID,A)=0.104 0.1030 2.00E-02 -9.6353E-04 -4.8176E-02
20 W(FCC,A)=3.8E-2 3.7715E-02 2.00E-02 -2.8484E-04 -1.4242E-02
21 W(LIQUID,A)=0.136 0.1356 2.00E-02 -4.1873E-04 -2.0936E-02
21 W(FCC,A)=4.7E-2 4.6618E-02 2.00E-02 -3.8208E-04 -1.9104E-02
22 W(LIQUID,A)=0.187 0.1856 2.00E-02 -1.3888E-03 -6.9440E-02
22 W(FCC,A)=5.9E-2 5.8640E-02 2.00E-02 -3.6037E-04 -1.8018E-02
23 W(LIQUID,A)=0.245 0.2435 2.00E-02 -1.5426E-03 -7.7132E-02
23 W(BCC#1,A)=8.5E-2 8.4427E-02 2.00E-02 -5.7339E-04 -2.8669E-02

PARROT:
PARROT:Hit RETURN to continue
PARROT: opt 30
Use 25 experiments, maximum is 2000
Use 664 real workspace, maximum is 50000
The following output is provided by subroutine VA05A
 AT THE 0 TH ITERATION WE HAVE THE SUM OF SQUARES 1.03508983E+01
1 1.0000E+00 2 1.0000E+00 3 1.0000E+00 4 1.0000E+00 5 1.0000E+00
6 1.0001E+00 7 1.0001E+00 8 1.0000E+00 9 1.0001E+00
AT THE 1 ST ITERATION WE HAVE THE SUM OF SQUARES 1.05260175E+01
1 1.0001E+00 2 1.0000E+00 3 1.0000E+00 4 1.0000E+00 5 1.0000E+00
6 1.0001E+00 7 1.0001E+00 8 1.0000E+00 9 1.0001E+00
AT THE 2 ND ITERATION WE HAVE THE SUM OF SQUARES 1.00358124E+01
1 1.0000E+00 2 1.0001E+00 3 1.0000E+00 4 1.0000E+00 5 1.0000E+00
6 1.0001E+00 7 1.0001E+00 8 1.0000E+00 9 1.0001E+00
AT THE 3 RD ITERATION WE HAVE THE SUM OF SQUARES 1.01714090E+01
1 1.0000E+00 2 1.0001E+00 3 1.0001E+00 4 1.0000E+00 5 1.0000E+00
6 1.0001E+00 7 1.0001E+00 8 1.0000E+00 9 1.0001E+00
AT THE 4 TH ITERATION WE HAVE THE SUM OF SQUARES 9.91872126E+00
1 1.0000E+00 2 1.0001E+00 3 1.0000E+00 4 1.0001E+00 5 1.0000E+00
6 1.0001E+00 7 1.0001E+00 8 1.0000E+00 9 1.0001E+00
AT THE 5 TH ITERATION WE HAVE THE SUM OF SQUARES 9.92573493E+00
1 1.0000E+00 2 1.0001E+00 3 1.0000E+00 4 1.0001E+00 5 1.0001E+00
6 1.0001E+00 7 1.0001E+00 8 1.0000E+00 9 1.0001E+00
AT THE 6 TH ITERATION WE HAVE THE SUM OF SQUARES 9.91606143E+00
1 1.0000E+00 2 1.0001E+00 3 1.0000E+00 4 1.0001E+00 5 1.0000E+00
6 1.0002E+00 7 1.0001E+00 8 1.0000E+00 9 1.0001E+00
AT THE 7 TH ITERATION WE HAVE THE SUM OF SQUARES 9.91568907E+00
1 1.0000E+00 2 1.0001E+00 3 1.0000E+00 4 1.0001E+00 5 1.0000E+00
6 1.0002E+00 7 1.0002E+00 8 1.0000E+00 9 1.0001E+00
AT THE 8 TH ITERATION WE HAVE THE SUM OF SQUARES 9.91603833E+00
1 1.0000E+00 2 1.0001E+00 3 1.0000E+00 4 1.0001E+00 5 1.0000E+00
6 1.0002E+00 7 1.0002E+00 8 1.0001E+00 9 1.0001E+00
AT THE 9 TH ITERATION WE HAVE THE SUM OF SQUARES 9.91554189E+00
1 1.0000E+00 2 1.0001E+00 3 1.0000E+00 4 1.0001E+00 5 1.0000E+00
6 1.0002E+00 7 1.0002E+00 8 1.0000E+00 9 1.0002E+00
AT THE 10 TH ITERATION WE HAVE THE SUM OF SQUARES 2.62188302E-01
1 9.9791E-01 2 1.0039E+00 3 9.9835E-01 4 1.0015E+00 5 9.9992E-01
6 1.0002E+00 7 1.0002E+00 8 1.0000E+00 9 1.0002E+00
AT THE 11 TH ITERATION WE HAVE THE SUM OF SQUARES 1.84424029E-01
1 9.9876E-01 2 1.0036E+00 3 9.9813E-01 4 1.0027E+00 5 9.9858E-01
6 9.9624E-01 7 9.9908E-01 8 1.0011E+00 9 1.0013E+00
AT THE 12 TH ITERATION WE HAVE THE SUM OF SQUARES 9.30581553E-02
1 9.9982E-01 2 1.0039E+00 3 9.9787E-01 4 1.0041E+00 5 9.9651E-01
6 9.8851E-01 7 9.9668E-01 8 1.0039E+00 9 1.0050E+00
AT THE 13 TH ITERATION WE HAVE THE SUM OF SQUARES 1.62061343E-02
1 1.0012E+00 2 1.0033E+00 3 9.9860E-01 4 1.0085E+00 5 9.9194E-01
6 9.7109E-01 7 9.9185E-01 8 1.0062E+00 9 1.0032E+00
AT THE 14 TH ITERATION WE HAVE THE SUM OF SQUARES 4.83083488E-03
1 1.0020E+00 2 1.0031E+00 3 9.9903E-01 4 1.0110E+00 5 9.8937E-01
6 9.6104E-01 7 9.8922E-01 8 1.0081E+00 9 1.0035E+00
THE FINAL SOLUTION CALCULATED BY VA05A REQUIRED 14 iterations
1 1.0020E+00 2 1.0031E+00 3 9.9903E-01 4 1.0110E+00 5 9.8937E-01
6 9.6104E-01 7 9.8922E-01 8 1.0081E+00 9 1.0035E+00
1 -3.1045E-02 2 -1.2730E-02 3 -4.4920E-03 4 2.6758E-03 5 -1.7908E-02
6 1.5844E-02 7 1.5494E-02 8 3.3258E-03 9 -3.9381E-03 10 2.0912E-02
11 -9.6601E-03 12 2.1466E-02 13 -8.3094E-03 14 -2.1576E-02 15 -7.1595E-03
16 -3.1652E-03 17 -1.2932E-02 18 -7.8557E-03 19 9.4297E-03 20 2.8031E-02
21 4.0812E-03 22 -1.1349E-02 23 -1.3920E-03 24 -9.7046E-04 25 -2.6692E-04
THE SUM OF SQUARES IS 4.83083488E-03
PARROT: cont 30

It is safe to CONTINUE only after TOO MANY ITERATIONS

and no change in variables and experiments ...
Now anything can happen ...
PARROT: l-r C SCREEN

===================================================
OUTPUT FROM P A R R O T. DATE 2024.10.15 15:31:24

*** SUCCESSFUL OPTIMIZATION. ***

NUMBER OF ITERATIONS: 15

== OPTIMIZING CONDITIONS ==
RELATIVE STANDARD DEVIATIONS FOR EXPERIMENTS: N
MINIMUM SAVE ON FILE: Y
ERROR FOR INEQUALITIES = 1.00000000E+00
RELATIVE STEP FOR CALCULATION OF DERIVATIVES = 1.00000000E-04
ARGUMENTS FOR SUBROUTINE VA05AD (HSL)
MAXFUN = 30 DMAX = 1.00000000E+02 H = 1.00000000E-04
ACC = (INITIAL SUM OF SQUARES) * 1.00000000E-03

== OPTIMIZING VARIABLES ==
AVAILABLE VARIABLES ARE V1 TO V00
VAR. VALUE START VALUE SCALING FACTOR REL.STAND.DEV
V1 2.03192526E+04 2.02794315E+04 2.02794315E+04 1.03256139E-01
V2 -2.93407339E+01 -2.92509568E+01 -2.92509568E+01 9.50349303E-02
V11 -2.17899144E+04 -2.18109901E+04 -2.18109901E+04 2.03679610E-01
V12 1.53278493E+01 1.51615699E+01 1.51615699E+01 3.38209162E-01
V15 2.41251226E+04 2.43843119E+04 2.43843119E+04 1.49764026E-01
V16 -8.24687781E+00 -8.58122047E+00 -8.58122047E+00 5.17740167E-01
 V17 3.08382018E+03 3.11742593E+03 3.11742593E+03 2.63521176E-01
V19 2.21176852E+04 2.19408899E+04 2.19408899E+04 6.93239730E-01
V20 -7.02506639E+00 -7.00075541E+00 -7.00075541E+00 1.73851281E+00
NUMBER OF OPTIMIZING VARIABLES : 9
ALL OTHER VARIABLES ARE FIX WITH THE VALUE ZERO
THE SUM OF SQUARES HAS CHANGED FROM 1.03508983E+01 TO 4.83083488E-03
DEGREES OF FREEDOM 16. REDUCED SUM OF SQUARES 3.01927180E-04

SYMBOL STATUS VALUE/FUNCTION

FUNCTION R 298.15 8.31451000000000 ; 6000 N REF0 !
2 RTLNP 20000000 +R*T*LN(1E-05*P)
FUNCTION V1 298.15 20319.2526401601 ; 6000 N REF0 !
FUNCTION V2 298.15 -29.3407338843616 ; 6000 N REF0 !
FUNCTION V11 298.15 -21789.9143914422 ; 6000 N REF0 !
FUNCTION V12 298.15 15.3278493403806 ; 6000 N REF0 !
FUNCTION V15 298.15 24125.1226191882 ; 6000 N REF0 !
FUNCTION V16 298.15 -8.24687780818751 ; 6000 N REF0 !
FUNCTION V17 298.15 3083.82017693583 ; 6000 N REF0 !
FUNCTION V19 298.15 22117.6852371556 ; 6000 N REF0 !
FUNCTION V20 298.15 -7.02506639229946 ; 6000 N REF0 !
LIQUID:L (A,B)1.0
- This phase is a liquid

==== [A] ====

G(LIQUID,A;0) 500 +14000-10*T; 2000 N

==== [B] ====

G(LIQUID,B;0) 500 +18000-12*T; 2000 N

==== [A, B] ====

L(LIQUID,A,B;0) 500 +V11+V12*T; 2000 N
L(LIQUID,A,B;1) 500 +V13+V14*T; 2000 N

$ ====== BLOCK NUMBER 1

DEFINED CONSTANTS
DX=2E-2, P0=101325, DH=500, DT=10
DEFINED FUNCTIONS AND VARIABLES%
HTR=HM(LIQUID)-HM(A2B)
1 T=1193 1193. 10. -0.3105 -3.1045E-02
1 W(LIQUID,B)=0.408 0.4077 2.00E-02 -2.5459E-04 -1.2730E-02
1 W(BCC#1,B)=0.13 0.1299 2.00E-02 -8.9839E-05 -4.4920E-03
2 T=1341 1341. 10. 2.6758E-02 2.6758E-03
2 HTR=3727 3718. 5.00E+02 -8.954 -1.7908E-02
3 T=1049 1049. 10. 0.1584 1.5844E-02
3 W(LIQUID,A)=0.27 0.2703 2.00E-02 3.0989E-04 1.5494E-02
3 W(BCC#1,A)=9.3E-2 9.3067E-02 2.00E-02 6.6517E-05 3.3258E-03
5 T=726 726.0 10. -3.9381E-02 -3.9381E-03
5 X(BCC#1,B)=3.7E-2 3.7418E-02 2.00E-02 4.1825E-04 2.0912E-02
5 X(BCC#2,A)=0.114 0.1138 2.00E-02 -1.9320E-04 -9.6601E-03
6 X(BCC#1,B)=3.7E-2 3.7429E-02 2.00E-02 4.2932E-04 2.1466E-02
6 X(BCC#2,A)=0.114 0.1138 2.00E-02 -1.6619E-04 -8.3094E-03
10 W(LIQUID,A)=2E-2 1.9568E-02 2.00E-02 -4.3151E-04 -2.1576E-02
11 W(LIQUID,A)=4.2E-2 4.1857E-02 2.00E-02 -1.4319E-04 -7.1595E-03
12 W(LIQUID,A)=6.5E-2 6.4937E-02 2.00E-02 -6.3303E-05 -3.1652E-03
13 W(LIQUID,A)=9.3E-2 9.2741E-02 2.00E-02 -2.5863E-04 -1.2932E-02
20 W(LIQUID,A)=0.104 0.1038 2.00E-02 -1.5711E-04 -7.8557E-03
20 W(FCC,A)=3.8E-2 3.8189E-02 2.00E-02 1.8859E-04 9.4297E-03
21 W(LIQUID,A)=0.136 0.1366 2.00E-02 5.6062E-04 2.8031E-02
21 W(FCC,A)=4.7E-2 4.7082E-02 2.00E-02 8.1625E-05 4.0812E-03
22 W(LIQUID,A)=0.187 0.1868 2.00E-02 -2.2697E-04 -1.1349E-02
22 W(FCC,A)=5.9E-2 5.8972E-02 2.00E-02 -2.7840E-05 -1.3920E-03
23 W(LIQUID,A)=0.245 0.2450 2.00E-02 -1.9409E-05 -9.7046E-04
23 W(BCC#1,A)=8.5E-2 8.4995E-02 2.00E-02 -5.3384E-06 -2.6692E-04

PARROT:
PARROT:Hit RETURN to continue
PARROT: @@ Optimization converged, try to add equilibrium 4 again
PARROT: ed
ED_EXP: read 1
ED_EXP: s-e 4
Equilibrium number 4 , label AINV
ED_EXP: s-a-s
T /1204.424719/: 1200
Automatic start values for phase constituents? /N/: N

Phase LIQUID
Major constituent(s) /b/: b

Phase BCC
Major constituent(s) /b/: b

Phase FCC
Major constituent(s) /b/: b
ED_EXP:
ED_EXP: c-e
Testing result with global minimization
13 ITS, CPU TIME USED 0 SECONDS
ED_EXP: l-e
OUTPUT TO SCREEN OR FILE /SCREEN/:
Options /VWCS/: VWCS
Output from POLY-3, equilibrium = 4, label AINV, database:
Conditions:
P=101325
FIXED PHASES
LIQUID=1 BCC#1=1 FCC=1
DEGREES OF FREEDOM 0
Temperature 1203.73 K ( 930.58 C), Pressure 1.013250E+05
Number of moles of components 3.00000E+00, Mass in grams 1.30100E+02
Total Gibbs energy -9.74919E+03, Enthalpy 1.98559E+04, Volume 0.00000E+00
Component Moles W-Fraction Activity Potential Ref.stat
A 6.6333E-01 1.0197E-01 3.9460E-01 -9.3067E+03 SER
 B 2.3367E+00 8.9803E-01 8.5822E-01 -1.5303E+03 SER
FCC Status FIXED Driving force 0.0000E+00
Moles 1.0000E+00, Mass 4.5887E+01, Volume fraction 0.0000E+00 Mass fractions:
B 9.40241E-01 A 5.97588E-02
BCC#1 Status FIXED Driving force 0.0000E+00
Moles 1.0000E+00, Mass 4.5320E+01, Volume fraction 0.0000E+00 Mass fractions:
B 9.31155E-01 A 6.88454E-02
LIQUID Status FIXED Driving force 0.0000E+00
Moles 1.0000E+00, Mass 3.8893E+01, Volume fraction 0.0000E+00 Mass fractions:
B 8.09622E-01 A 1.90378E-01
SET_WEIGHT 0,,,
EXPERIMENT T=1203:DT
EXPERIMENT W(LIQUID,A)=0.19:DX
EXPERIMENT W(BCC#1,A)=6.9E-2:DX
EXPERIMENT W(FCC,A)=6E-2:DX
ED_EXP: ba
PARROT: @@ It still fails, try to calculate the phase diagram again.
PARROT: mac tcex36cpd
PARROT: set-echo
NO SUCH COMMAND, USE HELP
PARROT: @@ Calculate the phase diagram
PARROT: @@ This TCM should be run in PARROT
PARROT: go p-3
POLY:
POLY: @@ In PARROT, the global minimization is turned off automatically.
POLY: @@ Back in POLY-3, one needs to turn it on manually, but a warning
POLY: @@ message will be given.
POLY:
POLY: advanced-option global yes,,
Settings for global minimization:
*** WARNING *** Global equilibrium calculation may create new composition sets
and this may corrupt your PARROT work file (.PAR file).
Do not go back to PARROT but exit from POLY after your POLY calculations.
POLY:
POLY: def-com,,,,
POLY: s-a-v 1 w(b) 0 1,,,,
The condition W(B)=.1234 created
POLY: s-a-v 2 t 300 1700,,,,
The condition T=942.2 created
POLY: s-c t=500
POLY: l-c
W(B)=0.1234, T=500
DEGREES OF FREEDOM 2
POLY: c-e
Creating condition P=1E5
Creating condition N=1
Using global minimization procedure
Calculated 628 grid points in 0 s
Found the set of lowest grid points in 0 s
Calculated POLY solution 0 s, total time 0 s
POLY: save tcex36 y

This file contains results from a previous STEP or MAP command.

The SAVE command will save the current status of the program but destroy
the results from the previous STEP or MAP commands.
POLY: map
Version S mapping is selected
Generating start equilibrium 1
Generating start equilibrium 2
Generating start equilibrium 3
Generating start equilibrium 4
Generating start equilibrium 5
Generating start equilibrium 6
Generating start equilibrium 7
Generating start equilibrium 8
Generating start equilibrium 9
Generating start equilibrium 10
Generating start equilibrium 11
Generating start equilibrium 12
Organizing start points
Using ADDED start equilibria
Generating start point 1
Generating start point 2
Generating start point 3
Generating start point 4
Generating start point 5
Generating start point 6
Generating start point 7
Generating start point 8
Generating start point 9
Generating start point 10
Working hard
Generating start point 11
Generating start point 12
Generating start point 13
Generating start point 14
Generating start point 15
Generating start point 16
Generating start point 17
Generating start point 18
Generating start point 19
Generating start point 20
Working hard
Generating start point 21
Generating start point 22
Generating start point 23
Generating start point 24
Generating start point 25
Generating start point 26
Generating start point 27
Generating start point 28
Phase region boundary 1 at: 7.140E-01 3.100E+02
BCC#1
** BCC#2
Calculated.. 2 equilibria
Terminating at axis limit.
Phase region boundary 2 at: 7.141E-01 3.000E+02
BCC#1
** BCC#2
Calculated. 14 equilibria
Phase region boundary 3 at: 6.821E-01 7.260E+02
** A2B
BCC#1
** BCC#2
Phase region boundary 4 at: 3.626E-01 7.260E+02
** A2B
BCC#1
Calculated. 15 equilibria
Phase region boundary 5 at: 3.769E-01 1.193E+03
** LIQUID
** A2B
BCC#1
Phase region boundary 6 at: 2.826E-01 1.193E+03
** LIQUID
BCC#1
Calculated 28 equilibria
Phase region boundary 7 at: 4.863E-01 1.193E+03
** LIQUID
A2B
Calculated. 33 equilibria
Phase region boundary 8 at: 6.500E-01 1.049E+03
** LIQUID
A2B
** BCC#1
Phase region boundary 9 at: 7.642E-01 1.049E+03
A2B
** BCC#1
Calculated. 11 equilibria
Terminating at known equilibrium
Phase region boundary 10 at: 8.276E-01 1.049E+03
LIQUID
** BCC#1
Calculated. 8 equilibria
Phase region boundary 11 at: 8.750E-01 1.204E+03
LIQUID
** BCC#1
** FCC
Phase region boundary 12 at: 8.803E-01 1.204E+03
LIQUID
** FCC
Calculated 32 equilibria
Phase region boundary 13 at: 9.357E-01 1.204E+03
BCC#1
** FCC
Calculated 23 equilibria
Phase region boundary 14 at: 7.140E-01 3.100E+02
BCC#1
** BCC#2
Calculated. 13 equilibria
Terminating at known equilibrium
Phase region boundary 15 at: 7.140E-01 3.100E+02
BCC#1
** BCC#2
Calculated.. 2 equilibria
Terminating at known equilibrium
Terminating at axis limit.
Phase region boundary 16 at: 7.140E-01 3.100E+02
BCC#1
** BCC#2
Calculated. 13 equilibria
Terminating at known equilibrium
Phase region boundary 17 at: 7.140E-01 3.100E+02
BCC#1
** BCC#2
Calculated.. 2 equilibria
Terminating at known equilibrium
Terminating at axis limit.
Phase region boundary 18 at: 7.140E-01 3.100E+02
BCC#1
** BCC#2
Calculated. 13 equilibria
Terminating at known equilibrium
Phase region boundary 19 at: 7.140E-01 3.100E+02
BCC#1
** BCC#2
Calculated.. 2 equilibria
Terminating at known equilibrium
Terminating at axis limit.
Phase region boundary 20 at: 7.140E-01 3.100E+02
BCC#1
** BCC#2
Calculated. 13 equilibria
Terminating at known equilibrium
Phase region boundary 21 at: 7.140E-01 3.100E+02
** BCC#1
BCC#2
Calculated.. 2 equilibria
Terminating at known equilibrium
Terminating at axis limit.
Phase region boundary 22 at: 7.140E-01 3.100E+02
** BCC#1
BCC#2
Calculated. 13 equilibria
Terminating at known equilibrium
Phase region boundary 23 at: 7.140E-01 3.100E+02
** BCC#1
BCC#2
Calculated.. 2 equilibria
Terminating at known equilibrium
Terminating at axis limit.
Phase region boundary 24 at: 7.140E-01 3.100E+02
** BCC#1
BCC#2
Calculated. 13 equilibria
Terminating at known equilibrium
Phase region boundary 25 at: 3.646E-01 7.700E+02
** A2B
BCC#1
Calculated 10 equilibria
Phase region boundary 26 at: 3.646E-01 7.700E+02
** A2B
BCC#1
Calculated. 3 equilibria
Terminating at known equilibrium
Phase region boundary 27 at: 3.646E-01 7.700E+02
** A2B
BCC#1
Calculated. 14 equilibria
Terminating at known equilibrium
Phase region boundary 28 at: 7.912E-01 7.700E+02
** A2B
BCC#1
Calculated 10 equilibria
Phase region boundary 29 at: 7.912E-01 7.700E+02
** A2B
BCC#1
Calculated. 3 equilibria
Terminating at known equilibrium
Phase region boundary 30 at: 7.912E-01 7.700E+02
** A2B
BCC#1
Calculated. 9 equilibria
Terminating at known equilibrium
Phase region boundary 31 at: 2.448E-01 1.230E+03
** LIQUID
BCC#1
Calculated. 4 equilibria
Terminating at known equilibrium
Phase region boundary 32 at: 2.448E-01 1.230E+03
** LIQUID
BCC#1
Calculated 26 equilibria
Phase region boundary 33 at: 8.860E-01 1.230E+03
** LIQUID
FCC
Calculated. 2 equilibria
Terminating at known equilibrium
Phase region boundary 34 at: 8.860E-01 1.230E+03
** LIQUID
FCC
Calculated 29 equilibria
Phase region boundary 35 at: 6.414E-03 1.397E+03
LIQUID
** BCC#1
Calculated 11 equilibria
Phase region boundary 36 at: 6.414E-03 1.397E+03
LIQUID
** BCC#1
Calculated. 13 equilibria
Terminating at known equilibrium
Phase region boundary 37 at: 2.298E-01 1.244E+03
LIQUID
** BCC#1
Calculated 18 equilibria
Phase region boundary 38 at: 2.298E-01 1.244E+03
LIQUID
** BCC#1
Calculated. 4 equilibria
Terminating at known equilibrium
Phase region boundary 39 at: 6.122E-01 1.240E+03
LIQUID
** A2B
Calculated. 14 equilibria
Terminating at known equilibrium
Phase region boundary 40 at: 6.122E-01 1.240E+03
LIQUID
** A2B
Calculated. 8 equilibria
Terminating at known equilibrium
Phase region boundary 41 at: 9.927E-01 1.613E+03
LIQUID
** FCC
Calculated. 19 equilibria
Terminating at known equilibrium
Phase region boundary 42 at: 9.927E-01 1.613E+03
LIQUID
** FCC
Calculated 9 equilibria
 *** BUFFER SAVED ON FILE: c:\jenkins\workspace\dev_pipeline\generate_console_examples\examples\tcex36a\tcex36.POLY3
CPU time for mapping 1 seconds
POLY: post
POST: s-l d
POST: plot

POST:
POST: set-inter
POST:Hit RETURN to continue
POST: @@ Sometimes a very strange shape of the fcc phase here and no
POST: @@ equilibrium between liq, fcc and bcc at high B content.
POST: ba
POLY: ba

PARROT VERSION 5.3

Global minimization used as test only
PARROT: l-r C SCREEN

===================================================
OUTPUT FROM P A R R O T. DATE 2024.10.15 15:31:48

*** SUCCESSFUL OPTIMIZATION. ***

NUMBER OF ITERATIONS: 15

== OPTIMIZING CONDITIONS ==
RELATIVE STANDARD DEVIATIONS FOR EXPERIMENTS: N
MINIMUM SAVE ON FILE: Y
ERROR FOR INEQUALITIES = 1.00000000E+00
RELATIVE STEP FOR CALCULATION OF DERIVATIVES = 1.00000000E-04
ARGUMENTS FOR SUBROUTINE VA05AD (HSL)
MAXFUN = 30 DMAX = 1.00000000E+02 H = 1.00000000E-04
ACC = (INITIAL SUM OF SQUARES) * 1.00000000E-03

== OPTIMIZING VARIABLES ==
AVAILABLE VARIABLES ARE V1 TO V00
VAR. VALUE START VALUE SCALING FACTOR REL.STAND.DEV
V1 2.03192526E+04 2.02794315E+04 2.02794315E+04 1.03256139E-01
V2 -2.93407339E+01 -2.92509568E+01 -2.92509568E+01 9.50349303E-02
V11 -2.17899144E+04 -2.18109901E+04 -2.18109901E+04 2.03679610E-01
V12 1.53278493E+01 1.51615699E+01 1.51615699E+01 3.38209162E-01
V15 2.41251226E+04 2.43843119E+04 2.43843119E+04 1.49764026E-01
V16 -8.24687781E+00 -8.58122047E+00 -8.58122047E+00 5.17740167E-01
V17 3.08382018E+03 3.11742593E+03 3.11742593E+03 2.63521176E-01
V19 2.21176852E+04 2.19408899E+04 2.19408899E+04 6.93239730E-01
V20 -7.02506639E+00 -7.00075541E+00 -7.00075541E+00 1.73851281E+00
NUMBER OF OPTIMIZING VARIABLES : 9
ALL OTHER VARIABLES ARE FIX WITH THE VALUE ZERO
THE SUM OF SQUARES HAS CHANGED FROM 1.03508983E+01 TO 4.83083488E-03
DEGREES OF FREEDOM 16. REDUCED SUM OF SQUARES 3.01927180E-04

SYMBOL STATUS VALUE/FUNCTION

FUNCTION R 298.15 8.31451000000000 ; 6000 N REF0 !
2 RTLNP 20000000 +R*T*LN(1E-05*P)
FUNCTION V1 298.15 20319.2526401601 ; 6000 N REF0 !
FUNCTION V2 298.15 -29.3407338843616 ; 6000 N REF0 !
FUNCTION V11 298.15 -21789.9143914422 ; 6000 N REF0 !
FUNCTION V12 298.15 15.3278493403806 ; 6000 N REF0 !
FUNCTION V15 298.15 24125.1226191882 ; 6000 N REF0 !
FUNCTION V16 298.15 -8.24687780818751 ; 6000 N REF0 !
FUNCTION V17 298.15 3083.82017693583 ; 6000 N REF0 !
FUNCTION V19 298.15 22117.6852371556 ; 6000 N REF0 !
FUNCTION V20 298.15 -7.02506639229946 ; 6000 N REF0 !
LIQUID:L (A,B)1.0
- This phase is a liquid

==== [A] ====

 G(LIQUID,A;0) 500 +14000-10*T; 2000 N

==== [B] ====

G(LIQUID,B;0) 500 +18000-12*T; 2000 N

==== [A, B] ====

L(LIQUID,A,B;0) 500 +V11+V12*T; 2000 N
L(LIQUID,A,B;1) 500 +V13+V14*T; 2000 N

$ ====== BLOCK NUMBER 1

DEFINED CONSTANTS
DX=2E-2, P0=101325, DH=500, DT=10
DEFINED FUNCTIONS AND VARIABLES%
HTR=HM(LIQUID)-HM(A2B)
1 T=1193 1193. 10. -0.3105 -3.1045E-02
1 W(LIQUID,B)=0.408 0.4077 2.00E-02 -2.5459E-04 -1.2730E-02
1 W(BCC#1,B)=0.13 0.1299 2.00E-02 -8.9839E-05 -4.4920E-03
2 T=1341 1341. 10. 2.6758E-02 2.6758E-03
2 HTR=3727 3718. 5.00E+02 -8.954 -1.7908E-02
3 T=1049 1049. 10. 0.1584 1.5844E-02
3 W(LIQUID,A)=0.27 0.2703 2.00E-02 3.0989E-04 1.5494E-02
3 W(BCC#1,A)=9.3E-2 9.3067E-02 2.00E-02 6.6517E-05 3.3258E-03
5 T=726 726.0 10. -3.9381E-02 -3.9381E-03
5 X(BCC#1,B)=3.7E-2 3.7418E-02 2.00E-02 4.1825E-04 2.0912E-02
5 X(BCC#2,A)=0.114 0.1138 2.00E-02 -1.9320E-04 -9.6601E-03
6 X(BCC#1,B)=3.7E-2 3.7429E-02 2.00E-02 4.2932E-04 2.1466E-02
6 X(BCC#2,A)=0.114 0.1138 2.00E-02 -1.6619E-04 -8.3094E-03
10 W(LIQUID,A)=2E-2 1.9568E-02 2.00E-02 -4.3151E-04 -2.1576E-02
11 W(LIQUID,A)=4.2E-2 4.1857E-02 2.00E-02 -1.4319E-04 -7.1595E-03
12 W(LIQUID,A)=6.5E-2 6.4937E-02 2.00E-02 -6.3303E-05 -3.1652E-03
13 W(LIQUID,A)=9.3E-2 9.2741E-02 2.00E-02 -2.5863E-04 -1.2932E-02
20 W(LIQUID,A)=0.104 0.1038 2.00E-02 -1.5711E-04 -7.8557E-03
20 W(FCC,A)=3.8E-2 3.8189E-02 2.00E-02 1.8859E-04 9.4297E-03
21 W(LIQUID,A)=0.136 0.1366 2.00E-02 5.6062E-04 2.8031E-02
21 W(FCC,A)=4.7E-2 4.7082E-02 2.00E-02 8.1625E-05 4.0812E-03
22 W(LIQUID,A)=0.187 0.1868 2.00E-02 -2.2697E-04 -1.1349E-02
22 W(FCC,A)=5.9E-2 5.8972E-02 2.00E-02 -2.7840E-05 -1.3920E-03
23 W(LIQUID,A)=0.245 0.2450 2.00E-02 -1.9409E-05 -9.7046E-04
23 W(BCC#1,A)=8.5E-2 8.4995E-02 2.00E-02 -5.3384E-06 -2.6692E-04

PARROT:
PARROT: @@ Note that all other experiments are well fitted.
PARROT: @@ Try to improve by optimizing a little more...
PARROT: resc
PARROT: opt 30
Use 25 experiments, maximum is 2000
Use 664 real workspace, maximum is 50000
The following output is provided by subroutine VA05A

AT THE 0 TH ITERATION WE HAVE THE SUM OF SQUARES 4.83083488E-03

1 1.0000E+00 2 1.0000E+00 3 1.0000E+00 4 1.0000E+00 5 1.0000E+00
6 1.0000E+00 7 1.0000E+00 8 1.0000E+00 9 1.0000E+00
AT THE 1 ST ITERATION WE HAVE THE SUM OF SQUARES 5.61883835E-03
1 1.0001E+00 2 1.0000E+00 3 1.0000E+00 4 1.0000E+00 5 1.0000E+00
6 1.0000E+00 7 1.0000E+00 8 1.0000E+00 9 1.0000E+00
AT THE 2 ND ITERATION WE HAVE THE SUM OF SQUARES 7.65789796E-03
1 1.0000E+00 2 1.0001E+00 3 1.0000E+00 4 1.0000E+00 5 1.0000E+00
6 1.0000E+00 7 1.0000E+00 8 1.0000E+00 9 1.0000E+00
AT THE 3 RD ITERATION WE HAVE THE SUM OF SQUARES 5.28376329E-03
1 1.0000E+00 2 1.0000E+00 3 1.0001E+00 4 1.0000E+00 5 1.0000E+00
6 1.0000E+00 7 1.0000E+00 8 1.0000E+00 9 1.0000E+00
AT THE 4 TH ITERATION WE HAVE THE SUM OF SQUARES 5.25226726E-03
1 1.0000E+00 2 1.0000E+00 3 1.0000E+00 4 1.0001E+00 5 1.0000E+00
6 1.0000E+00 7 1.0000E+00 8 1.0000E+00 9 1.0000E+00
AT THE 5 TH ITERATION WE HAVE THE SUM OF SQUARES 4.87673680E-03
1 1.0000E+00 2 1.0000E+00 3 1.0000E+00 4 1.0000E+00 5 1.0001E+00
6 1.0000E+00 7 1.0000E+00 8 1.0000E+00 9 1.0000E+00
AT THE 6 TH ITERATION WE HAVE THE SUM OF SQUARES 4.83638846E-03
1 1.0000E+00 2 1.0000E+00 3 1.0000E+00 4 1.0000E+00 5 1.0000E+00
6 1.0001E+00 7 1.0000E+00 8 1.0000E+00 9 1.0000E+00
AT THE 7 TH ITERATION WE HAVE THE SUM OF SQUARES 4.83105765E-03
1 1.0000E+00 2 1.0000E+00 3 1.0000E+00 4 1.0000E+00 5 1.0000E+00
6 1.0000E+00 7 1.0001E+00 8 1.0000E+00 9 1.0000E+00
AT THE 8 TH ITERATION WE HAVE THE SUM OF SQUARES 4.83475966E-03
1 1.0000E+00 2 1.0000E+00 3 1.0000E+00 4 1.0000E+00 5 1.0000E+00
6 1.0000E+00 7 1.0000E+00 8 1.0001E+00 9 1.0000E+00
AT THE 9 TH ITERATION WE HAVE THE SUM OF SQUARES 4.83108482E-03
1 1.0000E+00 2 1.0000E+00 3 1.0000E+00 4 1.0000E+00 5 1.0000E+00
6 1.0000E+00 7 1.0000E+00 8 1.0000E+00 9 1.0001E+00
AT THE 10 TH ITERATION WE HAVE THE SUM OF SQUARES 4.82945243E-03
1 1.0000E+00 2 1.0000E+00 3 9.9999E-01 4 9.9999E-01 5 1.0000E+00
6 1.0000E+00 7 1.0000E+00 8 1.0000E+00 9 1.0001E+00
AT THE 11 TH ITERATION WE HAVE THE SUM OF SQUARES 4.82870198E-03
1 1.0000E+00 2 1.0000E+00 3 9.9998E-01 4 9.9998E-01 5 1.0000E+00
6 1.0000E+00 7 1.0000E+00 8 1.0001E+00 9 1.0002E+00
AT THE 12 TH ITERATION WE HAVE THE SUM OF SQUARES 4.82775821E-03
1 1.0000E+00 2 1.0000E+00 3 9.9997E-01 4 9.9996E-01 5 1.0000E+00
6 1.0000E+00 7 1.0000E+00 8 1.0001E+00 9 1.0004E+00
AT THE 13 TH ITERATION WE HAVE THE SUM OF SQUARES 4.82617764E-03
1 1.0000E+00 2 1.0000E+00 3 9.9995E-01 4 9.9991E-01 5 1.0000E+00
6 1.0001E+00 7 1.0000E+00 8 1.0003E+00 9 1.0007E+00
AT THE 14 TH ITERATION WE HAVE THE SUM OF SQUARES 4.82385420E-03
1 1.0000E+00 2 1.0000E+00 3 9.9990E-01 4 9.9985E-01 5 1.0000E+00
6 1.0002E+00 7 1.0000E+00 8 1.0005E+00 9 1.0013E+00
 AT THE 15 TH ITERATION WE HAVE THE SUM OF SQUARES 4.81986289E-03
1 1.0001E+00 2 1.0001E+00 3 9.9982E-01 4 9.9971E-01 5 1.0001E+00
6 1.0003E+00 7 1.0000E+00 8 1.0010E+00 9 1.0025E+00
AT THE 16 TH ITERATION WE HAVE THE SUM OF SQUARES 4.81442133E-03
1 1.0001E+00 2 1.0001E+00 3 9.9966E-01 4 9.9944E-01 5 1.0002E+00
6 1.0006E+00 7 9.9999E-01 8 1.0019E+00 9 1.0049E+00
THE FINAL SOLUTION CALCULATED BY VA05A REQUIRED 16 iterations
1 1.0001E+00 2 1.0001E+00 3 9.9966E-01 4 9.9944E-01 5 1.0002E+00
6 1.0006E+00 7 9.9999E-01 8 1.0019E+00 9 1.0049E+00
1 -3.1647E-02 2 -1.2983E-02 3 -4.4578E-03 4 1.6762E-03 5 -1.6612E-02
6 1.5808E-02 7 1.5173E-02 8 3.6678E-03 9 -3.9296E-03 10 2.0887E-02
11 -9.7709E-03 12 2.1440E-02 13 -8.4228E-03 14 -2.1134E-02 15 -6.4546E-03
16 -2.4107E-03 17 -1.2357E-02 18 -7.4116E-03 19 1.0311E-02 20 2.7942E-02
21 4.5683E-03 22 -1.2547E-02 23 -2.2732E-03 24 -1.4363E-03 25 -7.9612E-05
THE SUM OF SQUARES IS 4.81442133E-03
PARROT: l-r C SCREEN

===================================================
OUTPUT FROM P A R R O T. DATE 2024.10.15 15:31:48

*** SUCCESSFUL OPTIMIZATION. ***

NUMBER OF ITERATIONS: 17

== OPTIMIZING CONDITIONS ==
RELATIVE STANDARD DEVIATIONS FOR EXPERIMENTS: N
MINIMUM SAVE ON FILE: Y
ERROR FOR INEQUALITIES = 1.00000000E+00
RELATIVE STEP FOR CALCULATION OF DERIVATIVES = 1.00000000E-04
ARGUMENTS FOR SUBROUTINE VA05AD (HSL)
MAXFUN = 30 DMAX = 1.00000000E+02 H = 1.00000000E-04
ACC = (INITIAL SUM OF SQUARES) * 1.00000000E-03

== OPTIMIZING VARIABLES ==
AVAILABLE VARIABLES ARE V1 TO V00
VAR. VALUE START VALUE SCALING FACTOR REL.STAND.DEV
V1 2.03222963E+04 2.03192526E+04 2.03192526E+04 1.07718654E-01
V2 -2.93449017E+01 -2.93407339E+01 -2.93407339E+01 9.89624550E-02
V11 -2.17824326E+04 -2.17899144E+04 -2.17899144E+04 2.12028670E-01
V12 1.53193300E+01 1.53278493E+01 1.53278493E+01 3.47657571E-01
V15 2.41287698E+04 2.41251226E+04 2.41251226E+04 1.52846789E-01
V16 -8.25177741E+00 -8.24687781E+00 -8.24687781E+00 5.48129903E-01
V17 3.08380218E+03 3.08382018E+03 3.08382018E+03 2.65350523E-01
V19 2.21586154E+04 2.21176852E+04 2.21176852E+04 7.19986931E-01
V20 -7.05926809E+00 -7.02506639E+00 -7.02506639E+00 1.84443654E+00
NUMBER OF OPTIMIZING VARIABLES : 9
ALL OTHER VARIABLES ARE FIX WITH THE VALUE ZERO
THE SUM OF SQUARES HAS CHANGED FROM 4.83083488E-03 TO 4.81442133E-03
DEGREES OF FREEDOM 16. REDUCED SUM OF SQUARES 3.00901333E-04

SYMBOL STATUS VALUE/FUNCTION

FUNCTION R 298.15 8.31451000000000 ; 6000 N REF0 !
2 RTLNP 20000000 +R*T*LN(1E-05*P)
FUNCTION V1 298.15 20322.2963356707 ; 6000 N REF0 !
FUNCTION V2 298.15 -29.3449016787153 ; 6000 N REF0 !
FUNCTION V11 298.15 -21782.4325987121 ; 6000 N REF0 !
FUNCTION V12 298.15 15.3193299891187 ; 6000 N REF0 !
FUNCTION V15 298.15 24128.7697688326 ; 6000 N REF0 !
FUNCTION V16 298.15 -8.25177741373607 ; 6000 N REF0 !
FUNCTION V17 298.15 3083.80218481110 ; 6000 N REF0 !
FUNCTION V19 298.15 22158.6154259790 ; 6000 N REF0 !
FUNCTION V20 298.15 -7.05926808571553 ; 6000 N REF0 !
LIQUID:L (A,B)1.0
- This phase is a liquid

==== [A] ====

G(LIQUID,A;0) 500 +14000-10*T; 2000 N

==== [B] ====

G(LIQUID,B;0) 500 +18000-12*T; 2000 N

==== [A, B] ====

L(LIQUID,A,B;0) 500 +V11+V12*T; 2000 N
L(LIQUID,A,B;1) 500 +V13+V14*T; 2000 N

$ ====== BLOCK NUMBER 1

DEFINED CONSTANTS
DX=2E-2, P0=101325, DH=500, DT=10
DEFINED FUNCTIONS AND VARIABLES%
HTR=HM(LIQUID)-HM(A2B)
1 T=1193 1193. 10. -0.3165 -3.1647E-02
1 W(LIQUID,B)=0.408 0.4077 2.00E-02 -2.5966E-04 -1.2983E-02
1 W(BCC#1,B)=0.13 0.1299 2.00E-02 -8.9156E-05 -4.4578E-03
2 T=1341 1341. 10. 1.6762E-02 1.6762E-03
2 HTR=3727 3719. 5.00E+02 -8.306 -1.6612E-02
3 T=1049 1049. 10. 0.1581 1.5808E-02
3 W(LIQUID,A)=0.27 0.2703 2.00E-02 3.0346E-04 1.5173E-02
3 W(BCC#1,A)=9.3E-2 9.3073E-02 2.00E-02 7.3357E-05 3.6678E-03
5 T=726 726.0 10. -3.9296E-02 -3.9296E-03
5 X(BCC#1,B)=3.7E-2 3.7418E-02 2.00E-02 4.1775E-04 2.0887E-02
5 X(BCC#2,A)=0.114 0.1138 2.00E-02 -1.9542E-04 -9.7709E-03
6 X(BCC#1,B)=3.7E-2 3.7429E-02 2.00E-02 4.2879E-04 2.1440E-02
6 X(BCC#2,A)=0.114 0.1138 2.00E-02 -1.6846E-04 -8.4228E-03
10 W(LIQUID,A)=2E-2 1.9577E-02 2.00E-02 -4.2268E-04 -2.1134E-02
11 W(LIQUID,A)=4.2E-2 4.1871E-02 2.00E-02 -1.2909E-04 -6.4546E-03
12 W(LIQUID,A)=6.5E-2 6.4952E-02 2.00E-02 -4.8215E-05 -2.4107E-03
13 W(LIQUID,A)=9.3E-2 9.2753E-02 2.00E-02 -2.4714E-04 -1.2357E-02
20 W(LIQUID,A)=0.104 0.1039 2.00E-02 -1.4823E-04 -7.4116E-03
20 W(FCC,A)=3.8E-2 3.8206E-02 2.00E-02 2.0623E-04 1.0311E-02
21 W(LIQUID,A)=0.136 0.1366 2.00E-02 5.5883E-04 2.7942E-02
21 W(FCC,A)=4.7E-2 4.7091E-02 2.00E-02 9.1366E-05 4.5683E-03
22 W(LIQUID,A)=0.187 0.1867 2.00E-02 -2.5095E-04 -1.2547E-02
22 W(FCC,A)=5.9E-2 5.8955E-02 2.00E-02 -4.5465E-05 -2.2732E-03
23 W(LIQUID,A)=0.245 0.2450 2.00E-02 -2.8725E-05 -1.4363E-03
23 W(BCC#1,A)=8.5E-2 8.4998E-02 2.00E-02 -1.5922E-06 -7.9612E-05

PARROT:
PARROT:Hit RETURN to continue
PARROT: @@ Calculate the phase diagram again
PARROT: mac tcex36cpd
PARROT: set-echo
NO SUCH COMMAND, USE HELP
PARROT: @@ Calculate the phase diagram
PARROT: @@ This TCM should be run in PARROT
PARROT: go p-3
POLY:
POLY: @@ In PARROT, the global minimization is turned off automatically.
POLY: @@ Back in POLY-3, one needs to turn it on manually, but a warning
POLY: @@ message will be given.
POLY:
POLY: advanced-option global yes,,
Settings for global minimization:
*** WARNING *** Global equilibrium calculation may create new composition sets
and this may corrupt your PARROT work file (.PAR file).
Do not go back to PARROT but exit from POLY after your POLY calculations.
POLY:
POLY: def-com,,,,
POLY: s-a-v 1 w(b) 0 1,,,,
The condition W(B)=.1234 created
POLY: s-a-v 2 t 300 1700,,,,
The condition T=942.2 created
POLY: s-c t=500
POLY: l-c
W(B)=0.1234, T=500
DEGREES OF FREEDOM 2
POLY: c-e
Creating condition P=1E5
Creating condition N=1
Using global minimization procedure
Calculated 628 grid points in 0 s
Found the set of lowest grid points in 0 s
Calculated POLY solution 0 s, total time 0 s
POLY: save tcex36 y

This file contains results from a previous STEP or MAP command.

The SAVE command will save the current status of the program but destroy
the results from the previous STEP or MAP commands.
POLY: map
Version S mapping is selected
Generating start equilibrium 1
Generating start equilibrium 2
Generating start equilibrium 3
Generating start equilibrium 4
Generating start equilibrium 5
Generating start equilibrium 6
Generating start equilibrium 7
Generating start equilibrium 8
Generating start equilibrium 9
Generating start equilibrium 10
Generating start equilibrium 11
Generating start equilibrium 12
Organizing start points
Using ADDED start equilibria
Generating start point 1
Generating start point 2
Generating start point 3
Generating start point 4
Generating start point 5
Generating start point 6
Generating start point 7
Generating start point 8
Generating start point 9
Generating start point 10
Working hard
Generating start point 11
Generating start point 12
Generating start point 13
Generating start point 14
Generating start point 15
Generating start point 16
Generating start point 17
Generating start point 18
Generating start point 19
Generating start point 20
Working hard
Generating start point 21
Generating start point 22
Generating start point 23
Generating start point 24
Generating start point 25
Generating start point 26
Generating start point 27
Generating start point 28
Phase region boundary 1 at: 7.140E-01 3.100E+02
BCC#1
** BCC#2
Calculated.. 2 equilibria
Terminating at axis limit.
Phase region boundary 2 at: 7.141E-01 3.000E+02
BCC#1
 ** BCC#2
Calculated. 14 equilibria
Phase region boundary 3 at: 6.821E-01 7.260E+02
** A2B
BCC#1
** BCC#2
Phase region boundary 4 at: 3.626E-01 7.260E+02
** A2B
BCC#1
Calculated. 15 equilibria
Phase region boundary 5 at: 3.769E-01 1.193E+03
** LIQUID
** A2B
BCC#1
Phase region boundary 6 at: 2.826E-01 1.193E+03
** LIQUID
BCC#1
Calculated 26 equilibria
Phase region boundary 7 at: 4.863E-01 1.193E+03
** LIQUID
A2B
Calculated. 33 equilibria
Phase region boundary 8 at: 6.500E-01 1.049E+03
** LIQUID
A2B
** BCC#1
Phase region boundary 9 at: 7.642E-01 1.049E+03
A2B
** BCC#1
Calculated. 11 equilibria
Terminating at known equilibrium
Phase region boundary 10 at: 8.276E-01 1.049E+03
LIQUID
** BCC#1
Calculated. 8 equilibria
Phase region boundary 11 at: 8.751E-01 1.204E+03
LIQUID
** BCC#1
** FCC
Phase region boundary 12 at: 8.804E-01 1.204E+03
LIQUID
** FCC
Calculated 32 equilibria
Phase region boundary 13 at: 9.357E-01 1.204E+03
BCC#1
** FCC
Calculated 24 equilibria
Phase region boundary 14 at: 7.140E-01 3.100E+02
BCC#1
** BCC#2
Calculated. 13 equilibria
Terminating at known equilibrium
Phase region boundary 15 at: 7.140E-01 3.100E+02
BCC#1
** BCC#2
Calculated.. 2 equilibria
Terminating at known equilibrium
Terminating at axis limit.
Phase region boundary 16 at: 7.140E-01 3.100E+02
BCC#1
** BCC#2
Calculated. 13 equilibria
Terminating at known equilibrium
Phase region boundary 17 at: 7.140E-01 3.100E+02
BCC#1
** BCC#2
Calculated.. 2 equilibria
Terminating at known equilibrium
Terminating at axis limit.
Phase region boundary 18 at: 7.140E-01 3.100E+02
BCC#1
** BCC#2
Calculated. 13 equilibria
Terminating at known equilibrium
Phase region boundary 19 at: 7.140E-01 3.100E+02
BCC#1
** BCC#2
Calculated.. 2 equilibria
Terminating at known equilibrium
Terminating at axis limit.
Phase region boundary 20 at: 7.140E-01 3.100E+02
BCC#1
** BCC#2
Calculated. 13 equilibria
Terminating at known equilibrium
Phase region boundary 21 at: 7.140E-01 3.100E+02
** BCC#1
BCC#2
Calculated.. 2 equilibria
Terminating at known equilibrium
Terminating at axis limit.
Phase region boundary 22 at: 7.140E-01 3.100E+02
** BCC#1
BCC#2
Calculated. 13 equilibria
Terminating at known equilibrium
Phase region boundary 23 at: 7.140E-01 3.100E+02
** BCC#1
BCC#2
Calculated.. 2 equilibria
Terminating at known equilibrium
Terminating at axis limit.
Phase region boundary 24 at: 7.140E-01 3.100E+02
** BCC#1
BCC#2
Calculated. 13 equilibria
Terminating at known equilibrium
Phase region boundary 25 at: 3.646E-01 7.700E+02
** A2B
BCC#1
Calculated 10 equilibria
Phase region boundary 26 at: 3.646E-01 7.700E+02
** A2B
BCC#1
Calculated. 3 equilibria
Terminating at known equilibrium
Phase region boundary 27 at: 3.646E-01 7.700E+02
** A2B
BCC#1
Calculated. 14 equilibria
Terminating at known equilibrium
Phase region boundary 28 at: 7.912E-01 7.700E+02
** A2B
BCC#1
Calculated 10 equilibria
Phase region boundary 29 at: 7.912E-01 7.700E+02
** A2B
BCC#1
Calculated. 3 equilibria
Terminating at known equilibrium
Phase region boundary 30 at: 7.912E-01 7.700E+02
** A2B
BCC#1
Calculated. 9 equilibria
Terminating at known equilibrium
Phase region boundary 31 at: 2.448E-01 1.230E+03
** LIQUID
BCC#1
Calculated. 4 equilibria
Terminating at known equilibrium
Phase region boundary 32 at: 2.448E-01 1.230E+03
** LIQUID
BCC#1
Calculated 26 equilibria
Phase region boundary 33 at: 8.860E-01 1.230E+03
** LIQUID
FCC
Calculated. 2 equilibria
Terminating at known equilibrium
Phase region boundary 34 at: 8.860E-01 1.230E+03
** LIQUID
FCC
Calculated 29 equilibria
Phase region boundary 35 at: 6.414E-03 1.397E+03
LIQUID
** BCC#1
Calculated 12 equilibria
Phase region boundary 36 at: 6.414E-03 1.397E+03
LIQUID
** BCC#1
Calculated. 13 equilibria
Terminating at known equilibrium
Phase region boundary 37 at: 2.298E-01 1.244E+03
LIQUID
** BCC#1
Calculated 18 equilibria
Phase region boundary 38 at: 2.298E-01 1.244E+03
LIQUID
** BCC#1
Calculated. 4 equilibria
Terminating at known equilibrium
Phase region boundary 39 at: 6.122E-01 1.240E+03
LIQUID
** A2B
Calculated. 14 equilibria
Terminating at known equilibrium
Phase region boundary 40 at: 6.122E-01 1.240E+03
LIQUID
** A2B
Calculated. 8 equilibria
Terminating at known equilibrium
Phase region boundary 41 at: 9.927E-01 1.613E+03
LIQUID
** FCC
Calculated. 19 equilibria
Terminating at known equilibrium
Phase region boundary 42 at: 9.927E-01 1.613E+03
LIQUID
** FCC
Calculated 10 equilibria
*** BUFFER SAVED ON FILE: c:\jenkins\workspace\dev_pipeline\generate_console_examples\examples\tcex36a\tcex36.POLY3
CPU time for mapping 1 seconds
POLY: post
POST: s-l d
POST: plot

POST:
POST: set-inter
POST:Hit RETURN to continue
POST: ba
POLY: ba

PARROT VERSION 5.3

Global minimization used as test only
PARROT: @@ Now there is an equilibrium between fcc, bcc and liquid
PARROT: @@ at high B. Restore equilibrium 4 on the POP file
PARROT: ed
ED_EXP: read 1
ED_EXP: s-e 4
Equilibrium number 4 , label AINV
ED_EXP: s-we 1
Equilibria (range) or label(s) /PRESENT/: PRESENT
ED_EXP: s-a-s
T /1204.424719/: 1200
Automatic start values for phase constituents? /N/: N

Phase LIQUID
Major constituent(s) /b/: b

Phase BCC
Major constituent(s) /b/: b

Phase FCC
Major constituent(s) /b/: b
ED_EXP:
ED_EXP: c-e
Testing result with global minimization
13 ITS, CPU TIME USED 0 SECONDS
ED_EXP: l-e
OUTPUT TO SCREEN OR FILE /SCREEN/:
Options /VWCS/: VWCS
Output from POLY-3, equilibrium = 4, label AINV, database:
Conditions:
P=101325
FIXED PHASES
LIQUID=1 BCC#1=1 FCC=1
DEGREES OF FREEDOM 0
Temperature 1203.82 K ( 930.67 C), Pressure 1.013250E+05
Number of moles of components 3.00000E+00, Mass in grams 1.30105E+02
Total Gibbs energy -9.75086E+03, Enthalpy 1.98626E+04, Volume 0.00000E+00
Component Moles W-Fraction Activity Potential Ref.stat
A 6.6316E-01 1.0194E-01 3.9443E-01 -9.3116E+03 SER
B 2.3368E+00 8.9806E-01 8.5823E-01 -1.5302E+03 SER
FCC Status FIXED Driving force 0.0000E+00
Moles 1.0000E+00, Mass 4.5889E+01, Volume fraction 0.0000E+00 Mass fractions:
B 9.40269E-01 A 5.97312E-02
BCC#1 Status FIXED Driving force 0.0000E+00
Moles 1.0000E+00, Mass 4.5321E+01, Volume fraction 0.0000E+00 Mass fractions:
B 9.31169E-01 A 6.88312E-02
LIQUID Status FIXED Driving force 0.0000E+00
Moles 1.0000E+00, Mass 3.8896E+01, Volume fraction 0.0000E+00 Mass fractions:
B 8.09680E-01 A 1.90320E-01
EXPERIMENT T=1203:DT $1203.82:10 NO=1
EXPERIMENT W(LIQUID,A)=0.19:DX $0.19032:2E-2 NO=2
EXPERIMENT W(BCC#1,A)=6.9E-2:DX $6.88312E-2:2E-2 NO=3
EXPERIMENT W(FCC,A)=6E-2:DX $5.97312E-2:2E-2 NO=4
ED_EXP: @@ Now equilibrium 4 is on the high B side
ED_EXP: save
ED_EXP: ba
PARROT: resc
PARROT: opt 0
Use 29 experiments, maximum is 2000
Use 740 real workspace, maximum is 50000
PARROT: l-r C SCREEN

===================================================
 OUTPUT FROM P A R R O T. DATE 2024.10.15 15:32:12

*** SUCCESSFUL OPTIMIZATION. ***

NUMBER OF ITERATIONS: 0

== OPTIMIZING CONDITIONS ==
RELATIVE STANDARD DEVIATIONS FOR EXPERIMENTS: N
MINIMUM SAVE ON FILE: Y
ERROR FOR INEQUALITIES = 1.00000000E+00
RELATIVE STEP FOR CALCULATION OF DERIVATIVES = 1.00000000E-04
ARGUMENTS FOR SUBROUTINE VA05AD (HSL)
MAXFUN = 0 DMAX = 1.00000000E+02 H = 1.00000000E-04
ACC = (INITIAL SUM OF SQUARES) * 1.00000000E-03

== OPTIMIZING VARIABLES ==
AVAILABLE VARIABLES ARE V1 TO V00
VAR. VALUE START VALUE SCALING FACTOR REL.STAND.DEV
V1 2.03222963E+04 2.03222963E+04 2.03222963E+04 0.00000000E+00
V2 -2.93449017E+01 -2.93449017E+01 -2.93449017E+01 0.00000000E+00
V11 -2.17824326E+04 -2.17824326E+04 -2.17824326E+04 0.00000000E+00
V12 1.53193300E+01 1.53193300E+01 1.53193300E+01 0.00000000E+00
V15 2.41287698E+04 2.41287698E+04 2.41287698E+04 0.00000000E+00
V16 -8.25177741E+00 -8.25177741E+00 -8.25177741E+00 0.00000000E+00
V17 3.08380218E+03 3.08380218E+03 3.08380218E+03 0.00000000E+00
V19 2.21586154E+04 2.21586154E+04 2.21586154E+04 0.00000000E+00
V20 -7.05926809E+00 -7.05926809E+00 -7.05926809E+00 0.00000000E+00
NUMBER OF OPTIMIZING VARIABLES : 9
ALL OTHER VARIABLES ARE FIX WITH THE VALUE ZERO
THE SUM OF SQUARES HAS CHANGED FROM 0.00000000E+00 TO 1.20076311E-02
DEGREES OF FREEDOM 20. REDUCED SUM OF SQUARES 6.00381556E-04

SYMBOL STATUS VALUE/FUNCTION

FUNCTION R 298.15 8.31451000000000 ; 6000 N REF0 !
2 RTLNP 20000000 +R*T*LN(1E-05*P)
FUNCTION V1 298.15 20322.2963356707 ; 6000 N REF0 !
FUNCTION V2 298.15 -29.3449016787153 ; 6000 N REF0 !
FUNCTION V11 298.15 -21782.4325987121 ; 6000 N REF0 !
FUNCTION V12 298.15 15.3193299891187 ; 6000 N REF0 !
FUNCTION V15 298.15 24128.7697688326 ; 6000 N REF0 !
FUNCTION V16 298.15 -8.25177741373607 ; 6000 N REF0 !
FUNCTION V17 298.15 3083.80218481110 ; 6000 N REF0 !
FUNCTION V19 298.15 22158.6154259790 ; 6000 N REF0 !
FUNCTION V20 298.15 -7.05926808571553 ; 6000 N REF0 !
LIQUID:L (A,B)1.0
- This phase is a liquid

==== [A] ====

G(LIQUID,A;0) 500 +14000-10*T; 2000 N

==== [B] ====

G(LIQUID,B;0) 500 +18000-12*T; 2000 N

==== [A, B] ====

L(LIQUID,A,B;0) 500 +V11+V12*T; 2000 N
L(LIQUID,A,B;1) 500 +V13+V14*T; 2000 N

$ ====== BLOCK NUMBER 1

DEFINED CONSTANTS
DX=2E-2, P0=101325, DH=500, DT=10
DEFINED FUNCTIONS AND VARIABLES%
HTR=HM(LIQUID)-HM(A2B)
1 T=1193 1193. 10. -0.3165 -3.1647E-02
1 W(LIQUID,B)=0.408 0.4077 2.00E-02 -2.5966E-04 -1.2983E-02
1 W(BCC#1,B)=0.13 0.1299 2.00E-02 -8.9156E-05 -4.4578E-03
2 T=1341 1341. 10. 1.6762E-02 1.6762E-03
2 HTR=3727 3719. 5.00E+02 -8.306 -1.6612E-02
3 T=1049 1049. 10. 0.1581 1.5808E-02
3 W(LIQUID,A)=0.27 0.2703 2.00E-02 3.0346E-04 1.5173E-02
3 W(BCC#1,A)=9.3E-2 9.3073E-02 2.00E-02 7.3357E-05 3.6678E-03
4 T=1203 1204. 10. 0.8177 8.1768E-02
4 W(LIQUID,A)=0.19 0.1903 2.00E-02 3.1961E-04 1.5980E-02
4 W(BCC#1,A)=6.9E-2 6.8831E-02 2.00E-02 -1.6881E-04 -8.4404E-03
4 W(FCC,A)=6E-2 5.9731E-02 2.00E-02 -2.6879E-04 -1.3440E-02
5 T=726 726.0 10. -3.9296E-02 -3.9296E-03
5 X(BCC#1,B)=3.7E-2 3.7418E-02 2.00E-02 4.1775E-04 2.0887E-02
5 X(BCC#2,A)=0.114 0.1138 2.00E-02 -1.9542E-04 -9.7709E-03
6 X(BCC#1,B)=3.7E-2 3.7429E-02 2.00E-02 4.2879E-04 2.1440E-02
6 X(BCC#2,A)=0.114 0.1138 2.00E-02 -1.6846E-04 -8.4228E-03
10 W(LIQUID,A)=2E-2 1.9577E-02 2.00E-02 -4.2268E-04 -2.1134E-02
11 W(LIQUID,A)=4.2E-2 4.1871E-02 2.00E-02 -1.2909E-04 -6.4546E-03
12 W(LIQUID,A)=6.5E-2 6.4952E-02 2.00E-02 -4.8215E-05 -2.4107E-03
13 W(LIQUID,A)=9.3E-2 9.2753E-02 2.00E-02 -2.4714E-04 -1.2357E-02
20 W(LIQUID,A)=0.104 0.1039 2.00E-02 -1.4823E-04 -7.4116E-03
20 W(FCC,A)=3.8E-2 3.8206E-02 2.00E-02 2.0623E-04 1.0311E-02
21 W(LIQUID,A)=0.136 0.1366 2.00E-02 5.5883E-04 2.7942E-02
21 W(FCC,A)=4.7E-2 4.7091E-02 2.00E-02 9.1366E-05 4.5683E-03
22 W(LIQUID,A)=0.187 0.1867 2.00E-02 -2.5095E-04 -1.2547E-02
22 W(FCC,A)=5.9E-2 5.8955E-02 2.00E-02 -4.5465E-05 -2.2732E-03
23 W(LIQUID,A)=0.245 0.2450 2.00E-02 -2.8725E-05 -1.4363E-03
23 W(BCC#1,A)=8.5E-2 8.4998E-02 2.00E-02 -1.5922E-06 -7.9612E-05

PARROT:
PARROT:Hit RETURN to continue
PARROT: opt 30
Use 29 experiments, maximum is 2000
 Use 740 real workspace, maximum is 50000
The following output is provided by subroutine VA05A

AT THE 0 TH ITERATION WE HAVE THE SUM OF SQUARES 1.20076311E-02

1 1.0000E+00 2 1.0000E+00 3 1.0000E+00 4 1.0000E+00 5 1.0000E+00
6 1.0000E+00 7 1.0000E+00 8 1.0000E+00 9 1.0000E+00
AT THE 1 ST ITERATION WE HAVE THE SUM OF SQUARES 1.28463857E-02
1 1.0001E+00 2 1.0000E+00 3 1.0000E+00 4 1.0000E+00 5 1.0000E+00
6 1.0000E+00 7 1.0000E+00 8 1.0000E+00 9 1.0000E+00
AT THE 2 ND ITERATION WE HAVE THE SUM OF SQUARES 1.47299894E-02
1 1.0000E+00 2 1.0001E+00 3 1.0000E+00 4 1.0000E+00 5 1.0000E+00
6 1.0000E+00 7 1.0000E+00 8 1.0000E+00 9 1.0000E+00
AT THE 3 RD ITERATION WE HAVE THE SUM OF SQUARES 1.22550441E-02
1 1.0000E+00 2 1.0000E+00 3 1.0001E+00 4 1.0000E+00 5 1.0000E+00
6 1.0000E+00 7 1.0000E+00 8 1.0000E+00 9 1.0000E+00
AT THE 4 TH ITERATION WE HAVE THE SUM OF SQUARES 1.26043238E-02
1 1.0000E+00 2 1.0000E+00 3 1.0000E+00 4 1.0001E+00 5 1.0000E+00
6 1.0000E+00 7 1.0000E+00 8 1.0000E+00 9 1.0000E+00
AT THE 5 TH ITERATION WE HAVE THE SUM OF SQUARES 1.02678647E-02
1 1.0000E+00 2 1.0000E+00 3 1.0000E+00 4 1.0000E+00 5 1.0001E+00
6 1.0000E+00 7 1.0000E+00 8 1.0000E+00 9 1.0000E+00
AT THE 6 TH ITERATION WE HAVE THE SUM OF SQUARES 1.09408190E-02
1 1.0000E+00 2 1.0000E+00 3 1.0000E+00 4 1.0000E+00 5 1.0001E+00
6 1.0001E+00 7 1.0000E+00 8 1.0000E+00 9 1.0000E+00
AT THE 7 TH ITERATION WE HAVE THE SUM OF SQUARES 1.04096814E-02
1 1.0000E+00 2 1.0000E+00 3 1.0000E+00 4 1.0000E+00 5 1.0001E+00
6 1.0000E+00 7 1.0001E+00 8 1.0000E+00 9 1.0000E+00
AT THE 8 TH ITERATION WE HAVE THE SUM OF SQUARES 1.16225978E-02
1 1.0000E+00 2 1.0000E+00 3 1.0000E+00 4 1.0000E+00 5 1.0001E+00
6 1.0000E+00 7 1.0000E+00 8 1.0001E+00 9 1.0000E+00
AT THE 9 TH ITERATION WE HAVE THE SUM OF SQUARES 9.80133270E-03
1 1.0000E+00 2 1.0000E+00 3 1.0000E+00 4 1.0000E+00 5 1.0001E+00
6 1.0000E+00 7 1.0000E+00 8 1.0000E+00 9 1.0001E+00
AT THE 10 TH ITERATION WE HAVE THE SUM OF SQUARES 6.80666376E-03
1 1.0000E+00 2 1.0000E+00 3 1.0000E+00 4 9.9998E-01 5 1.0003E+00
6 9.9991E-01 7 9.9998E-01 8 9.9983E-01 9 1.0002E+00
AT THE 11 TH ITERATION WE HAVE THE SUM OF SQUARES 6.70491049E-03
1 1.0000E+00 2 1.0000E+00 3 9.9993E-01 4 9.9987E-01 5 1.0003E+00
6 1.0000E+00 7 9.9994E-01 8 9.9988E-01 9 1.0004E+00
AT THE 12 TH ITERATION WE HAVE THE SUM OF SQUARES 6.58115402E-03
1 1.0001E+00 2 1.0001E+00 3 9.9977E-01 4 9.9963E-01 5 1.0003E+00
6 1.0002E+00 7 9.9986E-01 8 9.9999E-01 9 1.0009E+00
AT THE 13 TH ITERATION WE HAVE THE SUM OF SQUARES 6.40883691E-03
1 1.0002E+00 2 1.0002E+00 3 9.9946E-01 4 9.9913E-01 5 1.0004E+00
6 1.0005E+00 7 9.9969E-01 8 1.0002E+00 9 1.0018E+00
AT THE 14 TH ITERATION WE HAVE THE SUM OF SQUARES 6.18132309E-03
1 1.0005E+00 2 1.0005E+00 3 9.9885E-01 4 9.9815E-01 5 1.0004E+00
6 1.0012E+00 7 9.9936E-01 8 1.0007E+00 9 1.0036E+00
AT THE 15 TH ITERATION WE HAVE THE SUM OF SQUARES 5.98609639E-03
1 1.0011E+00 2 1.0010E+00 3 9.9763E-01 4 9.9616E-01 5 1.0006E+00
6 1.0025E+00 7 9.9869E-01 8 1.0017E+00 9 1.0072E+00
THE FINAL SOLUTION CALCULATED BY VA05A REQUIRED 15 iterations
1 1.0011E+00 2 1.0010E+00 3 9.9763E-01 4 9.9616E-01 5 1.0006E+00
6 1.0025E+00 7 9.9869E-01 8 1.0017E+00 9 1.0072E+00
1 -3.4102E-02 2 -1.5978E-02 3 -5.3322E-03 4 2.9266E-03 5 -7.9586E-03
6 1.1424E-02 7 1.1769E-02 8 3.4025E-03 9 7.8404E-03 10 2.9223E-02
11 -5.9126E-03 12 -5.6075E-03 13 -3.2816E-03 14 2.3212E-02 15 -1.0523E-02
16 2.3674E-02 17 -9.3960E-03 18 -2.1057E-02 19 -6.4509E-03 20 -2.6191E-03
21 -1.2918E-02 22 -8.1196E-03 23 1.2186E-02 24 2.6873E-02 25 7.3890E-03
26 -1.3669E-02 27 2.3056E-03 28 -7.0927E-03 29 -1.8888E-03
THE SUM OF SQUARES IS 5.98609639E-03
PARROT: l-r C SCREEN

===================================================
OUTPUT FROM P A R R O T. DATE 2024.10.15 15:32:12

*** SUCCESSFUL OPTIMIZATION. ***

NUMBER OF ITERATIONS: 16

== OPTIMIZING CONDITIONS ==
RELATIVE STANDARD DEVIATIONS FOR EXPERIMENTS: N
MINIMUM SAVE ON FILE: Y
ERROR FOR INEQUALITIES = 1.00000000E+00
RELATIVE STEP FOR CALCULATION OF DERIVATIVES = 1.00000000E-04
ARGUMENTS FOR SUBROUTINE VA05AD (HSL)
MAXFUN = 30 DMAX = 1.00000000E+02 H = 1.00000000E-04
ACC = (INITIAL SUM OF SQUARES) * 1.00000000E-03

== OPTIMIZING VARIABLES ==
AVAILABLE VARIABLES ARE V1 TO V00
VAR. VALUE START VALUE SCALING FACTOR REL.STAND.DEV
V1 2.03437449E+04 2.03222963E+04 2.03222963E+04 1.02353982E-01
V2 -2.93745547E+01 -2.93449017E+01 -2.93449017E+01 9.37147973E-02
V11 -2.17307895E+04 -2.17824326E+04 -2.17824326E+04 2.00613324E-01
V12 1.52604479E+01 1.53193300E+01 1.53193300E+01 3.28967110E-01
V15 2.41421947E+04 2.41287698E+04 2.41287698E+04 1.34897021E-01
 V16 -8.27252982E+00 -8.25177741E+00 -8.25177741E+00 4.84759643E-01
V17 3.07975220E+03 3.08380218E+03 3.08380218E+03 2.31442373E-01
V19 2.21953895E+04 2.21586154E+04 2.21586154E+04 5.66892734E-01
V20 -7.11044762E+00 -7.05926809E+00 -7.05926809E+00 1.53808339E+00
NUMBER OF OPTIMIZING VARIABLES : 9
ALL OTHER VARIABLES ARE FIX WITH THE VALUE ZERO
THE SUM OF SQUARES HAS CHANGED FROM 1.20076311E-02 TO 5.98609639E-03
DEGREES OF FREEDOM 20. REDUCED SUM OF SQUARES 2.99304819E-04

SYMBOL STATUS VALUE/FUNCTION

FUNCTION R 298.15 8.31451000000000 ; 6000 N REF0 !
2 RTLNP 20000000 +R*T*LN(1E-05*P)
FUNCTION V1 298.15 20343.7448857080 ; 6000 N REF0 !
FUNCTION V2 298.15 -29.3745546772947 ; 6000 N REF0 !
FUNCTION V11 298.15 -21730.7895050600 ; 6000 N REF0 !
FUNCTION V12 298.15 15.2604479448652 ; 6000 N REF0 !
FUNCTION V15 298.15 24142.1946599257 ; 6000 N REF0 !
FUNCTION V16 298.15 -8.27252981922164 ; 6000 N REF0 !
FUNCTION V17 298.15 3079.75219980588 ; 6000 N REF0 !
FUNCTION V19 298.15 22195.3894636740 ; 6000 N REF0 !
FUNCTION V20 298.15 -7.11044761755348 ; 6000 N REF0 !
LIQUID:L (A,B)1.0
- This phase is a liquid

==== [A] ====

G(LIQUID,A;0) 500 +14000-10*T; 2000 N

==== [B] ====

G(LIQUID,B;0) 500 +18000-12*T; 2000 N

==== [A, B] ====

L(LIQUID,A,B;0) 500 +V11+V12*T; 2000 N
L(LIQUID,A,B;1) 500 +V13+V14*T; 2000 N

$ ====== BLOCK NUMBER 1

DEFINED CONSTANTS
DX=2E-2, P0=101325, DH=500, DT=10
DEFINED FUNCTIONS AND VARIABLES%
HTR=HM(LIQUID)-HM(A2B)
1 T=1193 1193. 10. -0.3410 -3.4102E-02
1 W(LIQUID,B)=0.408 0.4077 2.00E-02 -3.1957E-04 -1.5978E-02
1 W(BCC#1,B)=0.13 0.1299 2.00E-02 -1.0664E-04 -5.3322E-03
2 T=1341 1341. 10. 2.9266E-02 2.9266E-03
2 HTR=3727 3723. 5.00E+02 -3.979 -7.9586E-03
3 T=1049 1049. 10. 0.1142 1.1424E-02
3 W(LIQUID,A)=0.27 0.2702 2.00E-02 2.3539E-04 1.1769E-02
3 W(BCC#1,A)=9.3E-2 9.3068E-02 2.00E-02 6.8050E-05 3.4025E-03
4 T=1203 1203. 10. 7.8404E-02 7.8404E-03
4 W(LIQUID,A)=0.19 0.1906 2.00E-02 5.8446E-04 2.9223E-02
4 W(BCC#1,A)=6.9E-2 6.8882E-02 2.00E-02 -1.1825E-04 -5.9126E-03
4 W(FCC,A)=6E-2 5.9888E-02 2.00E-02 -1.1215E-04 -5.6075E-03
5 T=726 726.0 10. -3.2816E-02 -3.2816E-03
5 X(BCC#1,B)=3.7E-2 3.7464E-02 2.00E-02 4.6424E-04 2.3212E-02
5 X(BCC#2,A)=0.114 0.1138 2.00E-02 -2.1045E-04 -1.0523E-02
6 X(BCC#1,B)=3.7E-2 3.7473E-02 2.00E-02 4.7348E-04 2.3674E-02
6 X(BCC#2,A)=0.114 0.1138 2.00E-02 -1.8792E-04 -9.3960E-03
10 W(LIQUID,A)=2E-2 1.9579E-02 2.00E-02 -4.2115E-04 -2.1057E-02
11 W(LIQUID,A)=4.2E-2 4.1871E-02 2.00E-02 -1.2902E-04 -6.4509E-03
12 W(LIQUID,A)=6.5E-2 6.4948E-02 2.00E-02 -5.2382E-05 -2.6191E-03
13 W(LIQUID,A)=9.3E-2 9.2742E-02 2.00E-02 -2.5837E-04 -1.2918E-02
20 W(LIQUID,A)=0.104 0.1038 2.00E-02 -1.6239E-04 -8.1196E-03
20 W(FCC,A)=3.8E-2 3.8244E-02 2.00E-02 2.4372E-04 1.2186E-02
21 W(LIQUID,A)=0.136 0.1365 2.00E-02 5.3747E-04 2.6873E-02
21 W(FCC,A)=4.7E-2 4.7148E-02 2.00E-02 1.4778E-04 7.3890E-03
22 W(LIQUID,A)=0.187 0.1867 2.00E-02 -2.7338E-04 -1.3669E-02
22 W(FCC,A)=5.9E-2 5.9046E-02 2.00E-02 4.6111E-05 2.3056E-03
23 W(LIQUID,A)=0.245 0.2449 2.00E-02 -1.4185E-04 -7.0927E-03
23 W(BCC#1,A)=8.5E-2 8.4962E-02 2.00E-02 -3.7776E-05 -1.8888E-03

PARROT:
PARROT:
PARROT:Hit RETURN to continue
PARROT: @@ Now optimize all parameters and all experiments
PARROT: l-a-v
OUTPUT TO SCREEN OR FILE /SCREEN/:

== OPTIMIZING VARIABLES ==
AVAILABLE VARIABLES ARE V1 TO V00
VAR. VALUE START VALUE SCALING FACTOR REL.STAND.DEV
V1 2.03437449E+04 2.03222963E+04 2.03222963E+04 1.02353982E-01
V2 -2.93745547E+01 -2.93449017E+01 -2.93449017E+01 9.37147973E-02
V11 -2.17307895E+04 -2.17824326E+04 -2.17824326E+04 2.00613324E-01
V12 1.52604479E+01 1.53193300E+01 1.53193300E+01 3.28967110E-01
V15 2.41421947E+04 2.41287698E+04 2.41287698E+04 1.34897021E-01
V16 -8.27252982E+00 -8.25177741E+00 -8.25177741E+00 4.84759643E-01
V17 3.07975220E+03 3.08380218E+03 3.08380218E+03 2.31442373E-01
V19 2.21953895E+04 2.21586154E+04 2.21586154E+04 5.66892734E-01
V20 -7.11044762E+00 -7.05926809E+00 -7.05926809E+00 1.53808339E+00
NUMBER OF OPTIMIZING VARIABLES : 9
ALL OTHER VARIABLES ARE FIX WITH THE VALUE ZERO
THE SUM OF SQUARES HAS CHANGED FROM 1.20076311E-02 TO 5.98609639E-03
DEGREES OF FREEDOM 20. REDUCED SUM OF SQUARES 2.99304819E-04
PARROT: s-o-v 11-12
PARROT: ed
ED_EXP: read 1
ED_EXP: c-a
Eq Lab Iter Weight Temp Exp Fix phases or comments
1 AINV 2 1. 1192.7 LIQUID A2B BCC
2 AINV 2 1. 1341.0 LIQUID A2B
3 AINV 2 1. 1049.1 LIQUID A2B BCC
4 AINV 2 1. 1203.1 LIQUID BCC FCC
 5 AINV 2 1. 726.0 A2B BCC BCC#2
6 AINV 2 1. 726.0 BCC BCC#2
10 ALF 2 1. 1594.0 LIQUID FCC
11 ALF 2 1. 1548.0 LIQUID FCC
12 ALF 2 1. 1499.0 LIQUID FCC
13 ALF 2 1. 1438.0 LIQUID FCC
20 ATIE 2 1. 1413.0 LIQUID FCC
21 ATIE 2 1. 1337.0 LIQUID FCC
22 ATIE 2 1. 1213.0 LIQUID FCC
23 ATIE 2 1. 1100.0 LIQUID BCC
100 AA < unused > 1573.0 LIQUID
101 AA < unused > 1573.0 LIQUID
102 AA < unused > 1573.0 LIQUID
103 AA < unused > 1573.0 LIQUID
104 AA < unused > 1573.0 LIQUID
105 AA < unused > 1573.0 LIQUID
106 AA < unused > 1573.0 LIQUID
107 AA < unused > 1573.0 LIQUID
108 AA < unused > 1573.0 LIQUID
110 AH < unused > 1773.0 LIQUID
111 AH < unused > 1773.0 LIQUID
112 AH < unused > 1773.0 LIQUID
113 AH < unused > 1773.0 LIQUID
114 AH < unused > 1773.0 LIQUID
115 AH < unused > 1773.0 LIQUID
116 AH < unused > 1773.0 LIQUID
117 AH < unused > 1773.0 LIQUID
118 AH < unused > 1773.0 LIQUID
ED_EXP: s-we 1 100-118
ED_EXP: s-e 1
Equilibrium number 1 , label AINV
ED_EXP: c-a
Eq Lab Iter Weight Temp Exp Fix phases or comments
1 AINV 2 1. 1192.7 LIQUID A2B BCC
2 AINV 2 1. 1341.0 LIQUID A2B
3 AINV 2 1. 1049.1 LIQUID A2B BCC
4 AINV 2 1. 1203.1 LIQUID BCC FCC
5 AINV 2 1. 726.0 A2B BCC BCC#2
6 AINV 2 1. 726.0 BCC BCC#2
10 ALF 2 1. 1594.0 LIQUID FCC
11 ALF 2 1. 1548.0 LIQUID FCC
12 ALF 2 1. 1499.0 LIQUID FCC
13 ALF 2 1. 1438.0 LIQUID FCC
20 ATIE 2 1. 1413.0 LIQUID FCC
21 ATIE 2 1. 1337.0 LIQUID FCC
22 ATIE 2 1. 1213.0 LIQUID FCC
23 ATIE 2 1. 1100.0 LIQUID BCC
100 AA 2 1. 1573.0 LIQUID
101 AA 2 1. 1573.0 LIQUID
102 AA 2 1. 1573.0 LIQUID
103 AA 2 1. 1573.0 LIQUID
104 AA 2 1. 1573.0 LIQUID
105 AA 2 1. 1573.0 LIQUID
106 AA 2 1. 1573.0 LIQUID
107 AA 2 1. 1573.0 LIQUID
108 AA 2 1. 1573.0 LIQUID
110 AH 2 1. 1773.0 LIQUID
111 AH 2 1. 1773.0 LIQUID
112 AH 2 1. 1773.0 LIQUID
113 AH 2 1. 1773.0 LIQUID
114 AH 2 1. 1773.0 LIQUID
115 AH 2 1. 1773.0 LIQUID
116 AH 2 1. 1773.0 LIQUID
117 AH 2 1. 1773.0 LIQUID
118 AH 2 1. 1773.0 LIQUID
ED_EXP: save
ED_EXP: ba
PARROT: opt 30
Use 47 experiments, maximum is 2000
Use 1082 real workspace, maximum is 50000
The following output is provided by subroutine VA05A

AT THE 0 TH ITERATION WE HAVE THE SUM OF SQUARES 8.37676656E-02

1 1.0011E+00 2 1.0010E+00 3 1.0000E+00 4 1.0000E+00 5 1.0006E+00
6 1.0025E+00 7 9.9869E-01 8 1.0017E+00 9 1.0072E+00
AT THE 1 ST ITERATION WE HAVE THE SUM OF SQUARES 8.45966501E-02
1 1.0012E+00 2 1.0010E+00 3 1.0000E+00 4 1.0000E+00 5 1.0006E+00
6 1.0025E+00 7 9.9869E-01 8 1.0017E+00 9 1.0072E+00
AT THE 2 ND ITERATION WE HAVE THE SUM OF SQUARES 8.64908728E-02
1 1.0011E+00 2 1.0011E+00 3 1.0000E+00 4 1.0000E+00 5 1.0006E+00
6 1.0025E+00 7 9.9869E-01 8 1.0017E+00 9 1.0072E+00
AT THE 3 RD ITERATION WE HAVE THE SUM OF SQUARES 8.29333226E-02
1 1.0011E+00 2 1.0010E+00 3 1.0001E+00 4 1.0000E+00 5 1.0006E+00
6 1.0025E+00 7 9.9869E-01 8 1.0017E+00 9 1.0072E+00
AT THE 4 TH ITERATION WE HAVE THE SUM OF SQUARES 8.34050971E-02
1 1.0011E+00 2 1.0010E+00 3 1.0001E+00 4 1.0001E+00 5 1.0006E+00
6 1.0025E+00 7 9.9869E-01 8 1.0017E+00 9 1.0072E+00
AT THE 5 TH ITERATION WE HAVE THE SUM OF SQUARES 8.32695435E-02
1 1.0011E+00 2 1.0010E+00 3 1.0001E+00 4 1.0000E+00 5 1.0007E+00
6 1.0025E+00 7 9.9869E-01 8 1.0017E+00 9 1.0072E+00
AT THE 6 TH ITERATION WE HAVE THE SUM OF SQUARES 8.29173312E-02
1 1.0011E+00 2 1.0010E+00 3 1.0001E+00 4 1.0000E+00 5 1.0006E+00
6 1.0026E+00 7 9.9869E-01 8 1.0017E+00 9 1.0072E+00
AT THE 7 TH ITERATION WE HAVE THE SUM OF SQUARES 8.29244160E-02
1 1.0011E+00 2 1.0010E+00 3 1.0001E+00 4 1.0000E+00 5 1.0006E+00
6 1.0026E+00 7 9.9879E-01 8 1.0017E+00 9 1.0072E+00
AT THE 8 TH ITERATION WE HAVE THE SUM OF SQUARES 8.31150237E-02
1 1.0011E+00 2 1.0010E+00 3 1.0001E+00 4 1.0000E+00 5 1.0006E+00
6 1.0026E+00 7 9.9869E-01 8 1.0018E+00 9 1.0072E+00
AT THE 9 TH ITERATION WE HAVE THE SUM OF SQUARES 8.28948386E-02
1 1.0011E+00 2 1.0010E+00 3 1.0001E+00 4 1.0000E+00 5 1.0006E+00
6 1.0026E+00 7 9.9869E-01 8 1.0017E+00 9 1.0073E+00
AT THE 10 TH ITERATION WE HAVE THE SUM OF SQUARES 8.22511557E-02
1 1.0010E+00 2 1.0011E+00 3 1.0001E+00 4 9.9998E-01 5 1.0006E+00
6 1.0027E+00 7 9.9870E-01 8 1.0016E+00 9 1.0073E+00
 AT THE 11 TH ITERATION WE HAVE THE SUM OF SQUARES 8.16968278E-02
1 1.0011E+00 2 1.0011E+00 3 1.0002E+00 4 9.9994E-01 5 1.0006E+00
6 1.0027E+00 7 9.9871E-01 8 1.0016E+00 9 1.0073E+00
AT THE 12 TH ITERATION WE HAVE THE SUM OF SQUARES 8.10067057E-02
1 1.0010E+00 2 1.0011E+00 3 1.0002E+00 4 9.9990E-01 5 1.0006E+00
6 1.0029E+00 7 9.9874E-01 8 1.0015E+00 9 1.0072E+00
AT THE 13 TH ITERATION WE HAVE THE SUM OF SQUARES 8.00971081E-02
1 1.0011E+00 2 1.0011E+00 3 1.0002E+00 4 9.9981E-01 5 1.0006E+00
6 1.0032E+00 7 9.9880E-01 8 1.0014E+00 9 1.0070E+00
AT THE 14 TH ITERATION WE HAVE THE SUM OF SQUARES 7.86821313E-02
1 1.0011E+00 2 1.0012E+00 3 1.0002E+00 4 9.9966E-01 5 1.0008E+00
6 1.0038E+00 7 9.9892E-01 8 1.0011E+00 9 1.0067E+00
AT THE 15 TH ITERATION WE HAVE THE SUM OF SQUARES 7.64149939E-02
1 1.0012E+00 2 1.0014E+00 3 1.0002E+00 4 9.9936E-01 5 1.0010E+00
6 1.0050E+00 7 9.9916E-01 8 1.0004E+00 9 1.0060E+00
AT THE 16 TH ITERATION WE HAVE THE SUM OF SQUARES 7.28311495E-02
1 1.0015E+00 2 1.0017E+00 3 1.0002E+00 4 9.9879E-01 5 1.0014E+00
6 1.0074E+00 7 9.9965E-01 8 9.9923E-01 9 1.0046E+00
AT THE 17 TH ITERATION WE HAVE THE SUM OF SQUARES 6.84499665E-02
1 1.0019E+00 2 1.0024E+00 3 1.0002E+00 4 9.9764E-01 5 1.0023E+00
6 1.0124E+00 7 1.0006E+00 8 9.9680E-01 9 1.0019E+00
AT THE 18 TH ITERATION WE HAVE THE SUM OF SQUARES 6.73854820E-02
1 1.0023E+00 2 1.0029E+00 3 1.0001E+00 4 9.9672E-01 5 1.0031E+00
6 1.0163E+00 7 1.0014E+00 8 9.9501E-01 9 1.0002E+00
THE FINAL SOLUTION CALCULATED BY VA05A REQUIRED 18 iterations
1 1.0023E+00 2 1.0029E+00 3 1.0001E+00 4 9.9672E-01 5 1.0031E+00
6 1.0163E+00 7 1.0014E+00 8 9.9501E-01 9 1.0002E+00
1 -5.7838E-02 2 -9.3605E-03 3 1.4183E-02 4 2.0794E-02 5 -2.5747E-02
6 -5.2100E-02 7 1.9269E-02 8 2.6822E-02 9 1.3105E-02 10 2.7154E-02
11 8.7707E-03 12 1.3244E-02 13 -4.8660E-02 14 2.1790E-02 15 4.7290E-03
16 2.8670E-02 17 2.1551E-02 18 -2.2040E-02 19 -8.2402E-03 20 -4.9755E-03
21 -1.5646E-02 22 -1.0901E-02 23 1.5213E-02 24 2.4270E-02 25 1.4695E-02
26 -1.4885E-02 27 2.0283E-02 28 -1.2750E-02 29 1.5398E-02 30 -9.5909E-03
31 -1.6832E-02 32 2.7435E-02 33 8.7018E-02 34 1.2433E-01 35 1.0168E-01
36 -1.7320E-02 37 7.0577E-02 38 -1.9477E-02 39 1.6078E-02 40 4.5471E-02
41 4.8181E-02 42 4.6207E-02 43 4.1549E-02 44 3.4207E-02 45 2.2181E-02
46 7.4714E-03 47 -1.1922E-02
THE SUM OF SQUARES IS 6.73854820E-02
PARROT: l-r C SCREEN

===================================================
OUTPUT FROM P A R R O T. DATE 2024.10.15 15:32:12

*** SUCCESSFUL OPTIMIZATION. ***

NUMBER OF ITERATIONS: 19

== OPTIMIZING CONDITIONS ==
RELATIVE STANDARD DEVIATIONS FOR EXPERIMENTS: N
MINIMUM SAVE ON FILE: Y
ERROR FOR INEQUALITIES = 1.00000000E+00
RELATIVE STEP FOR CALCULATION OF DERIVATIVES = 1.00000000E-04
ARGUMENTS FOR SUBROUTINE VA05AD (HSL)
MAXFUN = 30 DMAX = 1.00000000E+02 H = 1.00000000E-04
ACC = (INITIAL SUM OF SQUARES) * 1.00000000E-03

== OPTIMIZING VARIABLES ==
AVAILABLE VARIABLES ARE V1 TO V00
VAR. VALUE START VALUE SCALING FACTOR REL.STAND.DEV
V1 2.03690187E+04 2.03222963E+04 2.03222963E+04 2.99244801E-02
V2 -2.94289046E+01 -2.93449017E+01 -2.93449017E+01 2.27402481E-02
V11 -2.17329018E+04 -2.17307895E+04 -2.17307895E+04 3.48515529E-02
V12 1.52104284E+01 1.52604479E+01 1.52604479E+01 5.50818499E-02
V15 2.42024493E+04 2.41287698E+04 2.41287698E+04 8.32414602E-02
V16 -8.38635212E+00 -8.25177741E+00 -8.25177741E+00 2.56685137E-01
V17 3.08808170E+03 3.08380218E+03 3.08380218E+03 2.30230260E-01
V19 2.20479876E+04 2.21586154E+04 2.21586154E+04 4.86430741E-01
V20 -7.06074720E+00 -7.05926809E+00 -7.05926809E+00 1.22189066E+00
NUMBER OF OPTIMIZING VARIABLES : 9
ALL OTHER VARIABLES ARE FIX WITH THE VALUE ZERO
THE SUM OF SQUARES HAS CHANGED FROM 8.37676656E-02 TO 6.73854820E-02
DEGREES OF FREEDOM 38. REDUCED SUM OF SQUARES 1.77330216E-03

SYMBOL STATUS VALUE/FUNCTION

FUNCTION R 298.15 8.31451000000000 ; 6000 N REF0 !
2 RTLNP 20000000 +R*T*LN(1E-05*P)
FUNCTION V1 298.15 20369.0186606504 ; 6000 N REF0 !
FUNCTION V2 298.15 -29.4289045584047 ; 6000 N REF0 !
FUNCTION V11 298.15 -21732.9018448007 ; 6000 N REF0 !
FUNCTION V12 298.15 15.2104284490288 ; 6000 N REF0 !
FUNCTION V15 298.15 24202.4492819406 ; 6000 N REF0 !
FUNCTION V16 298.15 -8.38635212266065 ; 6000 N REF0 !
FUNCTION V17 298.15 3088.08169695025 ; 6000 N REF0 !
FUNCTION V19 298.15 22047.9876372233 ; 6000 N REF0 !
FUNCTION V20 298.15 -7.06074719587845 ; 6000 N REF0 !
LIQUID:L (A,B)1.0
- This phase is a liquid

==== [A] ====

G(LIQUID,A;0) 500 +14000-10*T; 2000 N
 ==== [B] ====
G(LIQUID,B;0) 500 +18000-12*T; 2000 N

==== [A, B] ====

L(LIQUID,A,B;0) 500 +V11+V12*T; 2000 N
L(LIQUID,A,B;1) 500 +V13+V14*T; 2000 N

$ ====== BLOCK NUMBER 1

DEFINED CONSTANTS
DX=2E-2, P0=101325, DH=500, DT=10
DEFINED FUNCTIONS AND VARIABLES%
HTR=HM(LIQUID)-HM(A2B)
1 T=1193 1192. 10. -0.5784 -5.7838E-02
1 W(LIQUID,B)=0.408 0.4078 2.00E-02 -1.8721E-04 -9.3605E-03
1 W(BCC#1,B)=0.13 0.1303 2.00E-02 2.8366E-04 1.4183E-02
2 T=1341 1341. 10. 0.2079 2.0794E-02
2 HTR=3727 3714. 5.00E+02 -12.87 -2.5747E-02
3 T=1049 1048. 10. -0.5210 -5.2100E-02
3 W(LIQUID,A)=0.27 0.2704 2.00E-02 3.8539E-04 1.9269E-02
3 W(BCC#1,A)=9.3E-2 9.3536E-02 2.00E-02 5.3645E-04 2.6822E-02
4 T=1203 1203. 10. 0.1311 1.3105E-02
4 W(LIQUID,A)=0.19 0.1905 2.00E-02 5.4309E-04 2.7154E-02
4 W(BCC#1,A)=6.9E-2 6.9175E-02 2.00E-02 1.7541E-04 8.7707E-03
4 W(FCC,A)=6E-2 6.0265E-02 2.00E-02 2.6487E-04 1.3244E-02
5 T=726 725.5 10. -0.4866 -4.8660E-02
5 X(BCC#1,B)=3.7E-2 3.7436E-02 2.00E-02 4.3580E-04 2.1790E-02
5 X(BCC#2,A)=0.114 0.1141 2.00E-02 9.4580E-05 4.7290E-03
6 X(BCC#1,B)=3.7E-2 3.7573E-02 2.00E-02 5.7340E-04 2.8670E-02
6 X(BCC#2,A)=0.114 0.1144 2.00E-02 4.3102E-04 2.1551E-02
10 W(LIQUID,A)=2E-2 1.9559E-02 2.00E-02 -4.4080E-04 -2.2040E-02
11 W(LIQUID,A)=4.2E-2 4.1835E-02 2.00E-02 -1.6480E-04 -8.2402E-03
12 W(LIQUID,A)=6.5E-2 6.4900E-02 2.00E-02 -9.9511E-05 -4.9755E-03
13 W(LIQUID,A)=9.3E-2 9.2687E-02 2.00E-02 -3.1291E-04 -1.5646E-02
20 W(LIQUID,A)=0.104 0.1038 2.00E-02 -2.1801E-04 -1.0901E-02
20 W(FCC,A)=3.8E-2 3.8304E-02 2.00E-02 3.0425E-04 1.5213E-02
21 W(LIQUID,A)=0.136 0.1365 2.00E-02 4.8540E-04 2.4270E-02
21 W(FCC,A)=4.7E-2 4.7294E-02 2.00E-02 2.9390E-04 1.4695E-02
22 W(LIQUID,A)=0.187 0.1867 2.00E-02 -2.9770E-04 -1.4885E-02
22 W(FCC,A)=5.9E-2 5.9406E-02 2.00E-02 4.0566E-04 2.0283E-02
23 W(LIQUID,A)=0.245 0.2447 2.00E-02 -2.5500E-04 -1.2750E-02
23 W(BCC#1,A)=8.5E-2 8.5308E-02 2.00E-02 3.0796E-04 1.5398E-02
100 ACR(B)=0.94 0.9397 2.85E-02 -2.7299E-04 -9.5909E-03
101 ACR(B)=0.84 0.8395 2.82E-02 -4.7444E-04 -1.6832E-02
102 ACR(B)=0.74 0.7408 2.81E-02 7.6969E-04 2.7435E-02
103 ACR(B)=0.64 0.6424 2.81E-02 2.4423E-03 8.7018E-02
104 ACR(B)=0.54 0.5435 2.82E-02 3.5094E-03 0.1243
105 ACR(B)=0.44 0.4429 2.85E-02 2.9021E-03 0.1017
106 ACR(B)=0.34 0.3395 2.90E-02 -5.0277E-04 -1.7320E-02
107 ACR(B)=0.23 0.2321 2.97E-02 2.0965E-03 7.0577E-02
108 ACR(B)=0.12 0.1194 3.06E-02 -5.9601E-04 -1.9477E-02
110 HMR(LIQUID)=-1964 -1956. 5.00E+02 8.039 1.6078E-02
111 HMR(LIQUID)=-3500 -3477. 5.00E+02 22.74 4.5471E-02
112 HMR(LIQUID)=-4588 -4564. 5.00E+02 24.09 4.8181E-02
113 HMR(LIQUID)=-5239 -5216. 5.00E+02 23.10 4.6207E-02
114 HMR(LIQUID)=-5454 -5433. 5.00E+02 20.77 4.1549E-02
115 HMR(LIQUID)=-5233 -5216. 5.00E+02 17.10 3.4207E-02
116 HMR(LIQUID)=-4575 -4564. 5.00E+02 11.09 2.2181E-02
117 HMR(LIQUID)=-3481 -3477. 5.00E+02 3.736 7.4714E-03
118 HMR(LIQUID)=-1950 -1956. 5.00E+02 -5.961 -1.1922E-02

PARROT:
PARROT:
PARROT:Hit RETURN to continue
PARROT: @@ Calculate the phase diagram one last time.
PARROT: mac tcex36cpd
PARROT: set-echo
NO SUCH COMMAND, USE HELP
PARROT: @@ Calculate the phase diagram
PARROT: @@ This TCM should be run in PARROT
PARROT: go p-3
POLY:
POLY: @@ In PARROT, the global minimization is turned off automatically.
POLY: @@ Back in POLY-3, one needs to turn it on manually, but a warning
POLY: @@ message will be given.
POLY:
POLY: advanced-option global yes,,
Settings for global minimization:
*** WARNING *** Global equilibrium calculation may create new composition sets
and this may corrupt your PARROT work file (.PAR file).
Do not go back to PARROT but exit from POLY after your POLY calculations.
POLY:
POLY: def-com,,,,
POLY: s-a-v 1 w(b) 0 1,,,,
The condition W(B)=.1234 created
POLY: s-a-v 2 t 300 1700,,,,
The condition T=942.2 created
POLY: s-c t=500
POLY: l-c
W(B)=0.1234, T=500
DEGREES OF FREEDOM 2
POLY: c-e
Creating condition P=1E5
Creating condition N=1
Using global minimization procedure
Calculated 628 grid points in 0 s
Found the set of lowest grid points in 0 s
Calculated POLY solution 0 s, total time 0 s
POLY: save tcex36 y

This file contains results from a previous STEP or MAP command.

The SAVE command will save the current status of the program but destroy
the results from the previous STEP or MAP commands.
POLY: map
Version S mapping is selected
Generating start equilibrium 1
Generating start equilibrium 2
Generating start equilibrium 3
 Generating start equilibrium 4
Generating start equilibrium 5
Generating start equilibrium 6
Generating start equilibrium 7
Generating start equilibrium 8
Generating start equilibrium 9
Generating start equilibrium 10
Generating start equilibrium 11
Generating start equilibrium 12
Organizing start points
Using ADDED start equilibria
Generating start point 1
Generating start point 2
Generating start point 3
Generating start point 4
Generating start point 5
Generating start point 6
Generating start point 7
Generating start point 8
Generating start point 9
Generating start point 10
Working hard
Generating start point 11
Generating start point 12
Generating start point 13
Generating start point 14
Generating start point 15
Generating start point 16
Generating start point 17
Generating start point 18
Generating start point 19
Generating start point 20
Working hard
Generating start point 21
Generating start point 22
Generating start point 23
Generating start point 24
Generating start point 25
Generating start point 26
Generating start point 27
Generating start point 28
Phase region boundary 1 at: 7.140E-01 3.100E+02
BCC#1
** BCC#2
Calculated.. 2 equilibria
Terminating at axis limit.
Phase region boundary 2 at: 7.141E-01 3.000E+02
BCC#1
** BCC#2
Calculated. 14 equilibria
Phase region boundary 3 at: 6.819E-01 7.255E+02
** A2B
BCC#1
** BCC#2
Phase region boundary 4 at: 3.626E-01 7.255E+02
** A2B
BCC#1
Calculated. 15 equilibria
Phase region boundary 5 at: 3.771E-01 1.192E+03
** LIQUID
** A2B
BCC#1
Phase region boundary 6 at: 2.828E-01 1.192E+03
** LIQUID
BCC#1
Calculated 27 equilibria
Phase region boundary 7 at: 4.863E-01 1.192E+03
** LIQUID
A2B
Calculated. 28 equilibria
Phase region boundary 8 at: 6.500E-01 1.048E+03
** LIQUID
A2B
** BCC#1
Phase region boundary 9 at: 7.639E-01 1.048E+03
A2B
** BCC#1
Calculated. 11 equilibria
Terminating at known equilibrium
Phase region boundary 10 at: 8.273E-01 1.048E+03
LIQUID
** BCC#1
Calculated. 8 equilibria
Phase region boundary 11 at: 8.748E-01 1.203E+03
LIQUID
** BCC#1
** FCC
Phase region boundary 12 at: 8.800E-01 1.203E+03
LIQUID
** FCC
Calculated 33 equilibria
Phase region boundary 13 at: 9.353E-01 1.203E+03
BCC#1
** FCC
Calculated 20 equilibria
Phase region boundary 14 at: 7.140E-01 3.100E+02
BCC#1
** BCC#2
Calculated. 13 equilibria
Terminating at known equilibrium
Phase region boundary 15 at: 7.140E-01 3.100E+02
BCC#1
** BCC#2
Calculated.. 2 equilibria
Terminating at known equilibrium
Terminating at axis limit.
Phase region boundary 16 at: 7.140E-01 3.100E+02
BCC#1
** BCC#2
Calculated. 13 equilibria
Terminating at known equilibrium
Phase region boundary 17 at: 7.140E-01 3.100E+02
BCC#1
** BCC#2
Calculated.. 2 equilibria
Terminating at known equilibrium
Terminating at axis limit.
Phase region boundary 18 at: 7.140E-01 3.100E+02
BCC#1
** BCC#2
Calculated. 13 equilibria
Terminating at known equilibrium
Phase region boundary 19 at: 7.140E-01 3.100E+02
BCC#1
** BCC#2
Calculated.. 2 equilibria
Terminating at known equilibrium
Terminating at axis limit.
Phase region boundary 20 at: 7.140E-01 3.100E+02
BCC#1
** BCC#2
Calculated. 13 equilibria
Terminating at known equilibrium
Phase region boundary 21 at: 7.140E-01 3.100E+02
** BCC#1
BCC#2
Calculated.. 2 equilibria
Terminating at known equilibrium
Terminating at axis limit.
Phase region boundary 22 at: 7.140E-01 3.100E+02
** BCC#1
BCC#2
Calculated. 13 equilibria
Terminating at known equilibrium
Phase region boundary 23 at: 7.140E-01 3.100E+02
** BCC#1
BCC#2
Calculated.. 2 equilibria
Terminating at known equilibrium
Terminating at axis limit.
Phase region boundary 24 at: 7.140E-01 3.100E+02
** BCC#1
BCC#2
Calculated. 13 equilibria
Terminating at known equilibrium
Phase region boundary 25 at: 3.647E-01 7.700E+02
** A2B
BCC#1
Calculated 10 equilibria
Phase region boundary 26 at: 3.647E-01 7.700E+02
** A2B
BCC#1
Calculated. 3 equilibria
Terminating at known equilibrium
Phase region boundary 27 at: 3.647E-01 7.700E+02
** A2B
BCC#1
Calculated. 14 equilibria
Terminating at known equilibrium
Phase region boundary 28 at: 7.910E-01 7.700E+02
** A2B
BCC#1
Calculated 10 equilibria
Phase region boundary 29 at: 7.910E-01 7.700E+02
** A2B
BCC#1
Calculated. 3 equilibria
Terminating at known equilibrium
Phase region boundary 30 at: 7.910E-01 7.700E+02
** A2B
BCC#1
Calculated. 9 equilibria
Terminating at known equilibrium
Phase region boundary 31 at: 2.448E-01 1.230E+03
** LIQUID
BCC#1
Calculated. 4 equilibria
Terminating at known equilibrium
Phase region boundary 32 at: 2.448E-01 1.230E+03
** LIQUID
BCC#1
Calculated 26 equilibria
Phase region boundary 33 at: 8.858E-01 1.230E+03
** LIQUID
FCC
Calculated. 2 equilibria
 Terminating at known equilibrium
Phase region boundary 34 at: 8.858E-01 1.230E+03
** LIQUID
FCC
Calculated 29 equilibria
Phase region boundary 35 at: 6.415E-03 1.397E+03
LIQUID
** BCC#1
Calculated 13 equilibria
Phase region boundary 36 at: 6.415E-03 1.397E+03
LIQUID
** BCC#1
Calculated. 13 equilibria
Terminating at known equilibrium
Phase region boundary 37 at: 2.299E-01 1.244E+03
LIQUID
** BCC#1
Calculated 20 equilibria
Phase region boundary 38 at: 2.299E-01 1.244E+03
LIQUID
** BCC#1
Calculated. 4 equilibria
Terminating at known equilibrium
Phase region boundary 39 at: 6.122E-01 1.240E+03
LIQUID
** A2B
Calculated. 14 equilibria
Terminating at known equilibrium
Phase region boundary 40 at: 6.122E-01 1.240E+03
LIQUID
** A2B
Calculated. 8 equilibria
Terminating at known equilibrium
Phase region boundary 41 at: 9.927E-01 1.613E+03
LIQUID
** FCC
Calculated. 20 equilibria
Terminating at known equilibrium
Phase region boundary 42 at: 9.927E-01 1.613E+03
LIQUID
** FCC
Calculated 8 equilibria
*** BUFFER SAVED ON FILE: c:\jenkins\workspace\dev_pipeline\generate_console_examples\examples\tcex36a\tcex36.POLY3
CPU time for mapping 2 seconds
POLY: post
POST: s-l d
POST: plot

POST:
POST: set-inter
POST:Hit RETURN to continue
POST: @@ Add the experimental data
POST: a-e-d y exp36 0; 1
POST:
POST: SET_EXP_FILE_FORMAT 5
POST: MAKE c:\jenkins\workspace\dev_pipeline\generate_console_examples/unite/distribution\macroResult.exp Y
*** ERROR 3004 IN LPOSTP: NO AXIS DEFINED
POST: SET_EXP_FILE_FORMAT 10
POST:
POST: plot
POST:
POST:
POST:Hit RETURN to continue
POST: @@ Also calculate the enthalpies in the liquid
POST: ba
POLY: read,,,
POLY:
POLY:
POLY: s-a-v 2 none
POLY: s-c t=1773
POLY: c-e
Using global minimization procedure
Calculated 628 grid points in 0 s
Found the set of lowest grid points in 0 s
Calculated POLY solution 0 s, total time 0 s
POLY: sh hmr
HMR=13116.472
POLY: l-st c
*** STATUS FOR ALL COMPONENTS
COMPONENT STATUS REF. STATE T(K) P(Pa)
A ENTERED SER
B ENTERED SER
POLY: s-r-s a liq * 1e5
POLY: s-r-s b liq * 1e5
POLY: save tcex36h y

This file contains results from a previous STEP or MAP command.

The SAVE command will save the current status of the program but destroy
the results from the previous STEP or MAP commands.
POLY: step normal
No initial equilibrium, using default
Step will start from axis value 0.123400
...OK
Phase Region from 0.123400 for:
LIQUID
Global test at 3.23400E-01 .... OK
Global test at 5.73400E-01 .... OK
Global test at 8.23400E-01 .... OK
Global test at 9.53400E-01 .... OK
Global test at 1.00000E+00 .... OK
Terminating at 1.00000
Calculated 51 equilibria
Phase Region from 0.123400 for:
LIQUID
Global test at 8.34000E-02 .... OK
Global test at 3.34000E-02 .... OK
Terminating at 0.250000E-11
Calculated 28 equilibria
*** Buffer saved on file: c:\jenkins\workspace\dev_pipeline\generate_console_examples\examples\tcex36a\tcex36h.POLY3
POLY: post
POST: s-d-a x x(b)
POST: s-d-a y hmr(liq)
POST: a-e-d y exp36 0; 2
POST:
POST: SET_EXP_FILE_FORMAT 5
POST: MAKE c:\jenkins\workspace\dev_pipeline\generate_console_examples/unite/distribution\macroResult.exp Y
POST: SET_EXP_FILE_FORMAT 10
POST:
POST: plot
POST:
POST:Hit RETURN to continue
POST: @@ We can see the fitting results by the following method
POST: @@ Data points falling on the diagonal line indicates
POST: @@ perfect fitting.
POST: @@
POST: ba
POLY: ba

PARROT VERSION 5.3

Global minimization used as test only
PARROT: l-result gra pexp36 1,

POST: s-s-s y n -6000 4000

POST: s-s-s x n -6000 4000
POST:
POST: SET_EXP_FILE_FORMAT 5
POST: MAKE c:\jenkins\workspace\dev_pipeline\generate_console_examples/unite/distribution\macroResult.exp Y
*** ERROR 3004 IN LPOSTP: NO AXIS DEFINED
POST: SET_EXP_FILE_FORMAT 10
POST:
POST: plot
POST: b
PARROT: set-inter
PARROT:
tcex36a-tcex36cpd

PARROT:About
NO SUCH COMMAND, USE HELP
PARROT:PARROT:MACRO
PARROT: set-echo
NO SUCH COMMAND, USE HELP
PARROT: @@ Calculate the phase diagram
PARROT: @@ This TCM should be run in PARROT
PARROT: go p-3
POLY:
POLY: @@ In PARROT, the global minimization is turned off automatically.
POLY: @@ Back in POLY-3, one needs to turn it on manually, but a warning
POLY: @@ message will be given.
POLY:
POLY: advanced-option global yes,,
Settings for global minimization:
*** WARNING *** Global equilibrium calculation may create new composition sets
and this may corrupt your PARROT work file (.PAR file).
Do not go back to PARROT but exit from POLY after your POLY calculations.
POLY:
POLY: def-com,,,,
POLY: s-a-v 1 w(b) 0 1,,,,
The condition W(B)=.1234 created
POLY: s-a-v 2 t 300 1700,,,,
The condition T=942.2 created
POLY: s-c t=500
POLY: l-c
W(B)=0.1234, T=500
DEGREES OF FREEDOM 2
POLY: c-e
Creating condition P=1E5
Creating condition N=1
Using global minimization procedure
Calculated 628 grid points in 0 s
Found the set of lowest grid points in 0 s
Calculated POLY solution 0 s, total time 0 s
POLY: save tcex36 y

This file contains results from a previous STEP or MAP command.

The SAVE command will save the current status of the program but destroy
the results from the previous STEP or MAP commands.
POLY: map
Version S mapping is selected
Generating start equilibrium 1
Generating start equilibrium 2
Generating start equilibrium 3
Generating start equilibrium 4
Generating start equilibrium 5
Generating start equilibrium 6
Generating start equilibrium 7
Generating start equilibrium 8
Generating start equilibrium 9
Generating start equilibrium 10
Generating start equilibrium 11
Generating start equilibrium 12

Organizing start points

Using ADDED start equilibria
Generating start point 1
Generating start point 2
Generating start point 3
Generating start point 4
Generating start point 5
Generating start point 6
Generating start point 7
Generating start point 8
Generating start point 9
Generating start point 10
Working hard
Generating start point 11
Generating start point 12
Generating start point 13
Generating start point 14
Generating start point 15
Generating start point 16
Generating start point 17
Generating start point 18
Generating start point 19
Generating start point 20
Working hard
Generating start point 21
Generating start point 22
Generating start point 23
Generating start point 24
Generating start point 25
Generating start point 26
Generating start point 27
Generating start point 28

Phase region boundary 1 at: 7.140E-01 3.100E+02

BCC#1
** BCC#2
Calculated.. 2 equilibria
Terminating at axis limit.

Phase region boundary 2 at: 7.141E-01 3.000E+02

BCC#1
** BCC#2
Calculated. 14 equilibria
Phase region boundary 3 at: 6.819E-01 7.255E+02
** A2B
BCC#1
** BCC#2
Phase region boundary 4 at: 3.626E-01 7.255E+02
** A2B
BCC#1
Calculated. 15 equilibria
Phase region boundary 5 at: 3.771E-01 1.192E+03
** LIQUID
** A2B
BCC#1
Phase region boundary 6 at: 2.828E-01 1.192E+03
** LIQUID
BCC#1
Calculated 27 equilibria
Phase region boundary 7 at: 4.863E-01 1.192E+03
** LIQUID
A2B
Calculated. 28 equilibria
Phase region boundary 8 at: 6.500E-01 1.048E+03
** LIQUID
A2B
** BCC#1
Phase region boundary 9 at: 7.639E-01 1.048E+03
A2B
** BCC#1
Calculated. 11 equilibria
Terminating at known equilibrium
Phase region boundary 10 at: 8.273E-01 1.048E+03
LIQUID
** BCC#1
Calculated. 8 equilibria
Phase region boundary 11 at: 8.748E-01 1.203E+03
LIQUID
** BCC#1
** FCC
Phase region boundary 12 at: 8.800E-01 1.203E+03
LIQUID
** FCC
Calculated 33 equilibria
Phase region boundary 13 at: 9.353E-01 1.203E+03
BCC#1
** FCC
Calculated 20 equilibria
Phase region boundary 14 at: 7.140E-01 3.100E+02
BCC#1
** BCC#2
Calculated. 13 equilibria
Terminating at known equilibrium
Phase region boundary 15 at: 7.140E-01 3.100E+02
BCC#1
** BCC#2
Calculated.. 2 equilibria
Terminating at known equilibrium
Terminating at axis limit.
Phase region boundary 16 at: 7.140E-01 3.100E+02
BCC#1
** BCC#2
Calculated. 13 equilibria
Terminating at known equilibrium
Phase region boundary 17 at: 7.140E-01 3.100E+02
BCC#1
** BCC#2
Calculated.. 2 equilibria
Terminating at known equilibrium
Terminating at axis limit.
Phase region boundary 18 at: 7.140E-01 3.100E+02
BCC#1
** BCC#2
Calculated. 13 equilibria
Terminating at known equilibrium
Phase region boundary 19 at: 7.140E-01 3.100E+02
BCC#1
** BCC#2
Calculated.. 2 equilibria
Terminating at known equilibrium
Terminating at axis limit.
Phase region boundary 20 at: 7.140E-01 3.100E+02
BCC#1
** BCC#2
Calculated. 13 equilibria
Terminating at known equilibrium
Phase region boundary 21 at: 7.140E-01 3.100E+02
** BCC#1
BCC#2
Calculated.. 2 equilibria
Terminating at known equilibrium
Terminating at axis limit.
Phase region boundary 22 at: 7.140E-01 3.100E+02
** BCC#1
BCC#2
Calculated. 13 equilibria
Terminating at known equilibrium
Phase region boundary 23 at: 7.140E-01 3.100E+02
** BCC#1
BCC#2
Calculated.. 2 equilibria
Terminating at known equilibrium
Terminating at axis limit.
Phase region boundary 24 at: 7.140E-01 3.100E+02
** BCC#1
BCC#2
Calculated. 13 equilibria
Terminating at known equilibrium
 Phase region boundary 25 at: 3.647E-01 7.700E+02
** A2B
BCC#1
Calculated 10 equilibria
Phase region boundary 26 at: 3.647E-01 7.700E+02
** A2B
BCC#1
Calculated. 3 equilibria
Terminating at known equilibrium
Phase region boundary 27 at: 3.647E-01 7.700E+02
** A2B
BCC#1
Calculated. 14 equilibria
Terminating at known equilibrium
Phase region boundary 28 at: 7.910E-01 7.700E+02
** A2B
BCC#1
Calculated 10 equilibria
Phase region boundary 29 at: 7.910E-01 7.700E+02
** A2B
BCC#1
Calculated. 3 equilibria
Terminating at known equilibrium
Phase region boundary 30 at: 7.910E-01 7.700E+02
** A2B
BCC#1
Calculated. 9 equilibria
Terminating at known equilibrium
Phase region boundary 31 at: 2.448E-01 1.230E+03
** LIQUID
BCC#1
Calculated. 4 equilibria
Terminating at known equilibrium
Phase region boundary 32 at: 2.448E-01 1.230E+03
** LIQUID
BCC#1
Calculated 26 equilibria
Phase region boundary 33 at: 8.858E-01 1.230E+03
** LIQUID
FCC
Calculated. 2 equilibria
Terminating at known equilibrium
Phase region boundary 34 at: 8.858E-01 1.230E+03
** LIQUID
FCC
Calculated 29 equilibria
Phase region boundary 35 at: 6.415E-03 1.397E+03
LIQUID
** BCC#1
Calculated 13 equilibria
Phase region boundary 36 at: 6.415E-03 1.397E+03
LIQUID
** BCC#1
Calculated. 13 equilibria
Terminating at known equilibrium
Phase region boundary 37 at: 2.299E-01 1.244E+03
LIQUID
** BCC#1
Calculated 20 equilibria
Phase region boundary 38 at: 2.299E-01 1.244E+03
LIQUID
** BCC#1
Calculated. 4 equilibria
Terminating at known equilibrium
Phase region boundary 39 at: 6.122E-01 1.240E+03
LIQUID
** A2B
Calculated. 14 equilibria
Terminating at known equilibrium
Phase region boundary 40 at: 6.122E-01 1.240E+03
LIQUID
** A2B
Calculated. 8 equilibria
Terminating at known equilibrium
Phase region boundary 41 at: 9.927E-01 1.613E+03
LIQUID
** FCC
Calculated. 20 equilibria
Terminating at known equilibrium
Phase region boundary 42 at: 9.927E-01 1.613E+03
LIQUID
** FCC
Calculated 8 equilibria
*** BUFFER SAVED ON FILE: c:\jenkins\workspace\dev_pipeline\generate_console_examples\examples\tcex36a\tcex36.POLY3
CPU time for mapping 1 seconds
POLY: post
POST: s-l d
POST:
POST: SET_EXP_FILE_FORMAT 5
POST: MAKE c:\jenkins\workspace\dev_pipeline\generate_console_examples/unite/distribution\macroResult.exp Y
*** ERROR 3004 IN LPOSTP: NO AXIS DEFINED
POST: SET_EXP_FILE_FORMAT 10
POST:
POST: plot
POST:
POST: set-inter
POST:
tcex37

SYS:About

Thermo-Calc / DICTRA is software package for calculation of phase diagrams,

simulation of phase transformation kinetics and much more.

Copyright Foundation for Computational Thermodynamics,

Stockholm, Sweden

Software running on Windows 64-bit wordlength

Compiler: unknown compiler
License library version: 9.7.0.0036
Linked: Tue Oct 15 12:24:46 2024

SYS:SYS:MACRO
SYS: @@ Calculating an Isothermal Section
SYS:
SYS: @@ This example shows how to use command
SYS: @@ lines to enter and calculate an isothermal
SYS: @@ section using the POLY3 module.
SYS:
SYS: go data
15:36:04,129 [Thread-0] INFO LicenseManager: Initializing user: [email protected]
15:36:04,140 [Thread-0] INFO LicenseController: Running License Spring in DEV environment.
15:36:05,350 [Thread-0] INFO LicenseManager: There is an activated standalone license for [email protected] for TC-
Application
THERMODYNAMIC DATABASE module
Database folder:
C:\jenkins\workspace\dev_pipeline\generate_console_examples\databases\data
Current database: Steels/Fe-Alloys v11.0

VA /- DEFINED
DICTRA_FCC_A1 REJECTED
TDB_TCFE11: sw fedemo
Current database: Iron Demo Database v5.0
VA /- DEFINED
TDB_FEDEMO: def-sys
ELEMENTS: fe cr ni
FE CR NI
DEFINED
TDB_FEDEMO: l-s c
BCC_A2 :CR FE NI:VA:
#Body-Centered Cubic (W, A2, bcc) #cI2 #Im-3m # #602e7f15105f8553a825b4e4
CBCC_A12 :CR FE NI:VA:
#alpha-Mn (A12) #cI58 #I-43m # #602e7f15105f8553a825b4dc
CHI_A12 :CR FE NI:CR:CR FE NI:
#alpha-Mn (A12) #cI58 #I-43m # #602e7f15105f8553a825b4dc
CUB_A13 :CR FE NI:VA:
#beta-Mn (A13) #cP20 #P4_132 # #602e7f15105f8553a825b4dd
FCC_A1 :CR FE NI:VA:
#Face-Centered Cubic (Cu, A1, fcc) #cF4 #Fm-3m # #602e7f15105f8553a825b4d9
GAS:G :CR CR2 FE FE2 NI NI2:
#Gas # # # #6038cfcf41046d48150aa2e6
HCP_A3 :CR FE NI:VA:
#Hexagonal Close Packed (Mg, A3, hcp) #hP2 #P6_3/mmc #
#602e7f15105f8553a825b4e6
LAVES_PHASE_C14 :CR FE NI:CR FE NI:
#MgZn2 Hexagonal Laves (C14) #hP12 #P6_3/mmc # #602e7f15105f8553a825b52b
LIQUID:L :CR FE NI:
#Liquid # # # #6038cfda41046d48150aa2e7
SIGMA :CR FE NI:CR:CR FE NI:
#sigma-CrFe (D8b) #tP30 #P4_2/mnm # #602e7f15105f8553a825b5b9
TDB_FEDEMO:Hit RETURN to continue
TDB_FEDEMO: get
15:36:06,222 [Thread-0] INFO JavaWrapper: *** Invoking Gibbs Energy System v6 ***
REINITIATING GES .....
ELEMENTS .....
SPECIES ......
PHASES .......
PARAMETERS ...
FUNCTIONS ....
Use the command LIST_REFERENCES to see the list of references for assessed data

-OK-
TDB_FEDEMO: go p-3
15:36:06,748 [Thread-0] INFO StandaloneLicenseController: Checking out license for: Thermo-Calc

POLY version 3.32

POLY: l-st
Option /CPS/: cps
*** STATUS FOR ALL COMPONENTS
COMPONENT STATUS REF. STATE T(K) P(Pa)
VA ENTERED SER
CR ENTERED SER
FE ENTERED SER
NI ENTERED SER
*** STATUS FOR ALL PHASES
PHASE STATUS DRIVING FORCE MOLES
SIGMA ENTERED 0.000000E+00 0.000000E+00
LAVES_PHASE_C14 ENTERED 0.000000E+00 0.000000E+00
HCP_A3 ENTERED 0.000000E+00 0.000000E+00
FCC_A1 ENTERED 0.000000E+00 0.000000E+00
CUB_A13 ENTERED 0.000000E+00 0.000000E+00
CHI_A12 ENTERED 0.000000E+00 0.000000E+00
CBCC_A12 ENTERED 0.000000E+00 0.000000E+00
BCC_A2 ENTERED 0.000000E+00 0.000000E+00
LIQUID ENTERED 0.000000E+00 0.000000E+00
GAS ENTERED 0.000000E+00 0.000000E+00
*** STATUS FOR ALL SPECIES
CR ENTERED FE ENTERED NI ENTERED VA ENTERED
CR2 ENTERED FE2 ENTERED NI2 ENTERED
POLY: @@ Set conditions for a point inside the diagram
POLY: s-c x(cr)=0.2 x(ni)=0.4
POLY: s-c t=1673 p=1e5 n=1
POLY: l-c
X(CR)=0.2, X(NI)=0.4, T=1673, P=100000, N=1
DEGREES OF FREEDOM 0
POLY: c-e
Using global minimization procedure
Calculated 17097 grid points in 1 s
Found the set of lowest grid points in 0 s
Calculated POLY solution 1 s, total time 2 s
POLY: l-e
OUTPUT TO SCREEN OR FILE /SCREEN/: SCREEN
Options /VWCS/: VWCS
Output from POLY-3, equilibrium = 1, label A0 , database: FEDEMO
Conditions:
X(CR)=0.2, X(NI)=0.4, T=1673, P=100000, N=1
DEGREES OF FREEDOM 0
Temperature 1673.00 K ( 1399.85 C), Pressure 1.000000E+05
Number of moles of components 1.00000E+00, Mass in grams 5.62140E+01
Total Gibbs energy -1.08423E+05, Enthalpy 4.89973E+04, Volume 7.34210E-06
Component Moles W-Fraction Activity Potential Ref.stat
CR 2.0000E-01 1.8499E-01 7.8623E-04 -9.9434E+04 SER
FE 4.0000E-01 3.9739E-01 4.0953E-04 -1.0851E+05 SER
NI 4.0000E-01 4.1762E-01 3.0004E-04 -1.1283E+05 SER
FCC_A1 Status ENTERED Driving force 0.0000E+00
Moles 1.0000E+00, Mass 5.6214E+01, Volume fraction 1.0000E+00 Mass fractions:
NI 4.17618E-01 FE 3.97389E-01 CR 1.84993E-01
POLY: s-a-v
Axis number: /1/: 1
Condition /NONE/: x(ni)
Min value /0/: 0
Max value /1/: 1
Increment /.025/: .025
POLY: s-a-v 2
Condition /NONE/: x(cr)
Min value /0/: 0
Max value /1/: 1
Increment /.025/: .025
POLY: save tcex37 y
POLY:
POLY: map
Version S mapping is selected
Generating start equilibrium 1
Generating start equilibrium 2
Generating start equilibrium 3
Generating start equilibrium 4
Generating start equilibrium 5
Generating start equilibrium 6
Generating start equilibrium 7
Generating start equilibrium 8
Generating start equilibrium 9
Organizing start points
Using ADDED start equilibria
Generating start point 1
Generating start point 2
Generating start point 3
Generating start point 4
Generating start point 5
Generating start point 6
Generating start point 7
Generating start point 8
Generating start point 9
Generating start point 10
Working hard
Working hard
Generating start point 11
Generating start point 12
Generating start point 13
Generating start point 14
Generating start point 15
Generating start point 16
Phase region boundary 1 at: 9.201E-03 4.019E-02
** BCC_A2
FCC_A1
Calculated 14 equilibria
Phase region boundary 2 at: 9.201E-03 4.019E-02
** BCC_A2
FCC_A1
Calculated. 31 equilibria
Phase region boundary 3 at: 1.950E-01 3.373E-01
** LIQUID
** BCC_A2
FCC_A1
Phase region boundary 4 at: 2.267E-01 3.103E-01
** LIQUID
FCC_A1
Calculated 53 equilibria
Phase region boundary 5 at: 1.883E-01 3.539E-01
** LIQUID
BCC_A2
Calculated 49 equilibria
Phase region boundary 6 at: 1.950E-01 3.373E-01
** BCC_A2
FCC_A1
Calculated 51 equilibria
Phase region boundary 7 at: 3.334E-01 3.082E-01
** LIQUID
FCC_A1
Calculated. 10 equilibria
Terminating at known equilibrium
Phase region boundary 8 at: 3.334E-01 3.082E-01
** LIQUID
FCC_A1
Calculated 39 equilibria
Phase region boundary 9 at: 6.543E-01 3.046E-01
** LIQUID
FCC_A1
 Calculated. 35 equilibria
Terminating at known equilibrium
Phase region boundary 10 at: 6.543E-01 3.046E-01
** LIQUID
FCC_A1
Calculated 23 equilibria
Phase region boundary 11 at: 1.678E-01 3.000E-01
BCC_A2
** FCC_A1
Calculated 34 equilibria
Phase region boundary 12 at: 1.678E-01 3.000E-01
BCC_A2
** FCC_A1
Calculated. 4 equilibria
Terminating at known equilibrium
Phase region boundary 13 at: 3.086E-01 5.984E-01
** LIQUID
BCC_A2
Calculated. 21 equilibria
Terminating at known equilibrium
Phase region boundary 14 at: 3.086E-01 5.984E-01
** LIQUID
BCC_A2
Calculated 25 equilibria
Phase region boundary 15 at: 1.097E-02 4.525E-02
BCC_A2
** FCC_A1
Calculated 15 equilibria
Phase region boundary 16 at: 1.097E-02 4.525E-02
BCC_A2
** FCC_A1
Calculated. 31 equilibria
Terminating at known equilibrium
Phase region boundary 17 at: 3.342E-01 6.558E-01
LIQUID
** BCC_A2
Calculated. 26 equilibria
Terminating at known equilibrium
Phase region boundary 18 at: 3.342E-01 6.558E-01
LIQUID
** BCC_A2
Calculated 13 equilibria
Phase region boundary 19 at: 6.736E-01 3.160E-01
LIQUID
** FCC_A1
Calculated. 37 equilibria
Terminating at known equilibrium
Phase region boundary 20 at: 6.736E-01 3.160E-01
LIQUID
** FCC_A1
Calculated 18 equilibria
*** BUFFER SAVED ON FILE: c:\jenkins\workspace\dev_pipeline\generate_console_examples\examples\tcex37\tcex37.POLY3
CPU time for mapping 9 seconds
POLY: post
POLY-3 POSTPROCESSOR VERSION 3.2
Setting automatic diagram axes
POST: @@ Use default axis on the diagram
POST:
POST: set-title example 37a
POST:
POST: SET_EXP_FILE_FORMAT 5
POST: MAKE c:\jenkins\workspace\dev_pipeline\generate_console_examples/unite/distribution\macroResult.exp Y
POST: SET_EXP_FILE_FORMAT 10
POST:
POST: plot

POST:
POST:
POST:Hit RETURN to continue
POST: @@ By default a diagram is always square. set it triangular,
POST: @@ add tie-lines and set scaling on the axis
POST: s-d-t
TRIANGULAR DIAGRAM (Y OR N) /N/: y
POST: s-t-s
PLOTTING EVERY TIE-LINE NO /0/: 3
POST: s-sc
AXIS (X, Y OR Z) : x
AUTOMATIC SCALING (Y OR N) /N/: n
MIN VALUE : 0
MAX VALUE : 1
POST: s-s y n 0 1
POST: set-title example 37b
POST:
POST:
POST: SET_EXP_FILE_FORMAT 5
POST: MAKE c:\jenkins\workspace\dev_pipeline\generate_console_examples/unite/distribution\macroResult.exp Y
POST: SET_EXP_FILE_FORMAT 10
POST:
POST: plot

POST:
POST:
POST:Hit RETURN to continue
POST: @@ To identify the phases also set labels
POST: @@ To add text in phase regions use a dataplot file
POST: set-lab b
POST: set-title example 37c
POST:
POST:
POST: SET_EXP_FILE_FORMAT 5
POST: MAKE c:\jenkins\workspace\dev_pipeline\generate_console_examples/unite/distribution\macroResult.exp Y
POST: SET_EXP_FILE_FORMAT 10
POST:
POST: plot

POST:
POST: set-inter
POST:
tcex38

SYS:About

Thermo-Calc / DICTRA is software package for calculation of phase diagrams,

simulation of phase transformation kinetics and much more.

Copyright Foundation for Computational Thermodynamics,

Stockholm, Sweden

Software running on Windows 64-bit wordlength

Compiler: unknown compiler
License library version: 9.7.0.0036
Linked: Tue Oct 15 12:24:46 2024

SYS:SYS:MACRO
SYS: set-echo
SYS:
SYS: @@ Calculating the Morral *rose*
SYS:
SYS: @@ This example uses the Gibbs energy system
SYS: @@ (GES) module to calculate the Morral rose,
SYS: @@ which are miscibility gaps.
SYS:
SYS: set-log ex38,,,,
SYS: go g
... the command in full is GOTO_MODULE
GIBBS ENERGY SYSTEM
15:37:11,066 [Thread-0] INFO JavaWrapper: *** Invoking Gibbs Energy System v6 ***
GES6: reinitiate,,,,,
GES6:
GES6: @@ Enter a phase with just a ternary interaction parameter
GES6: e-e a b c
... the command in full is ENTER_ELEMENT
15:37:11,411 [Thread-0] INFO LicenseManager: Initializing user: [email protected]
15:37:11,421 [Thread-0] INFO LicenseController: Running License Spring in DEV environment.
15:37:12,512 [Thread-0] INFO LicenseManager: There is an activated standalone license for [email protected] for TC-
Application
THERMODYNAMIC DATABASE module
Database folder:
C:\jenkins\workspace\dev_pipeline\generate_console_examples\databases\data
Current database: Steels/Fe-Alloys v11.0

VA /- DEFINED
DICTRA_FCC_A1 REJECTED
GES6: a-e-d a fcc_a1 10,,,,,
... the command in full is AMEND_ELEMENT_DATA
GES6: a-e-d b fcc_a1 10,,,,,
... the command in full is AMEND_ELEMENT_DATA
GES6: a-e-d c fcc_a1 10,,,,,
... the command in full is AMEND_ELEMENT_DATA
GES6:
GES6:
GES6: e-ph fcc_a1,,1 A B C;,,,,,
... the command in full is ENTER_PHASE
GES6:
GES6:
GES6: e-par l(fcc_a1,a,b,c),,50000;,,,,
... the command in full is ENTER_PARAMETER
L(FCC_A1,A,B,C;0)
GES6: l-d
... the command in full is LIST_DATA
OUTPUT TO SCREEN OR FILE /SCREEN/: SCREEN
OPTIONS?:
Property type /ALL/: ALL
Element Stable Element Reference Mass H298-H0 S298
VA UNKNOWN 0.0000E+00 0.0000E+00 0.0000E+00
A FCC_A1 1.0000E+01 0.0000E+00 0.0000E+00
B FCC_A1 1.0000E+01 1.2220E+03 5.9000E+00
C FCC_A1 1.0000E+01 1.0540E+03 5.7400E+00
FCC_A1 (A,B,C)1.0

==== [A, B, C] ====

L(FCC_A1,A,B,C;0) 298.15 +50000; 6000 N
GES6:
GES6:
GES6: go p-3
... the command in full is GOTO_MODULE
15:37:13,285 [Thread-0] INFO StandaloneLicenseController: Checking out license for: Thermo-Calc

POLY version 3.32

POLY:
POLY: s-c t=600 p=1e5 n=1 x(b)=.3 x(c)=.1
... the command in full is SET_CONDITION
POLY: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Using global minimization procedure
15:37:13,706 [Thread-0] INFO Database: Preparing system for use: UNKNOWN_1729006631383
15:37:14,713 [Thread-0] INFO Phase: Preparing phase for use: FCC_A1
Calculated 1965 grid points in 5 s
Found the set of lowest grid points in 0 s
Creating a new composition set FCC_A1#2
Calculated POLY solution 0 s, total time 5 s
POLY: l-e
... the command in full is LIST_EQUILIBRIUM
OUTPUT TO SCREEN OR FILE /SCREEN/:
Options /VWCS/:
Output from POLY-3, equilibrium = 1, label A0 , database: User dat

Conditions:
T=600, P=100000, N=1, X(B)=0.3, X(C)=0.1
DEGREES OF FREEDOM 0

Temperature 600.00 K ( 326.85 C), Pressure 1.000000E+05

Number of moles of components 1.00000E+00, Mass in grams 1.00000E+01
Total Gibbs energy -3.58989E+03, Enthalpy 6.74567E+02, Volume 0.00000E+00

Component Moles W-Fraction Activity Potential Ref.stat

A 6.0000E-01 6.0000E-01 5.7356E-01 -2.7732E+03 SER
 B 3.0000E-01 3.0000E-01 3.8092E-01 -4.8149E+03 SER
C 1.0000E-01 1.0000E-01 3.8092E-01 -4.8149E+03 SER
FCC_A1#1 Status ENTERED Driving force 0.0000E+00
Moles 8.7781E-01, Mass 8.7781E+00, Volume fraction 0.0000E+00 Mass fractions:
A 6.00000E-01 B 3.32342E-01 C 6.76579E-02
FCC_A1#2 Status ENTERED Driving force 0.0000E+00
Moles 1.2219E-01, Mass 1.2219E+00, Volume fraction 0.0000E+00 Mass fractions:
A 6.00000E-01 C 3.32342E-01 B 6.76579E-02
POLY:Hit RETURN to continue
POLY:
POLY: s-a-v 1 x(b) 0 1 0.01
... the command in full is SET_AXIS_VARIABLE
POLY: s-a-v 2 x(c) 0 1 0.01
... the command in full is SET_AXIS_VARIABLE
POLY:
POLY: save tcex38 y
... the command in full is SAVE_WORKSPACES
POLY:
POLY: map
Version S mapping is selected
Generating start equilibrium 1
Generating start equilibrium 2
Generating start equilibrium 3
Generating start equilibrium 4
Generating start equilibrium 5
Generating start equilibrium 6
Generating start equilibrium 7
Generating start equilibrium 8
Generating start equilibrium 9
Organizing start points
Using ADDED start equilibria
Trying global minimization! 3
Generating start point 1
Generating start point 2
Trying global minimization! 3
Generating start point 3
Generating start point 4
Trying global minimization! 3
Generating start point 5
Generating start point 6
Trying global minimization! 3
Generating start point 7
Generating start point 8
Trying global minimization! 3
Generating start point 9
Generating start point 10
Working hard
Trying global minimization! 3
Generating start point 11
Generating start point 12
Phase region boundary 1 at: 2.333E-01 2.333E-01
FCC_A1#1
** FCC_A1#2
Calculated 31 equilibria
Phase region boundary 2 at: 2.333E-01 2.333E-01
FCC_A1#1
** FCC_A1#2
Creating a new composition set FCC_A1#3
Calculated 10 equilibria
Phase region boundary 3 at: 2.333E-01 2.333E-01
FCC_A1#1
** FCC_A1#2
Calculated. 5 equilibria
Phase region boundary 4 at: 2.699E-01 2.699E-01
FCC_A1#1
** FCC_A1#2
** FCC_A1#3
Phase region boundary 5 at: 4.603E-01 2.699E-01
FCC_A1#1
** FCC_A1#3
Calculated 47 equilibria
Phase region boundary 6 at: 2.699E-01 4.603E-01
FCC_A1#2
** FCC_A1#3
Calculated 45 equilibria
Phase region boundary 7 at: 2.699E-01 2.699E-01
FCC_A1#1
** FCC_A1#2
Calculated 36 equilibria
Phase region boundary 8 at: 6.633E-01 1.683E-01
FCC_A1#1
** FCC_A1#2
Calculated 26 equilibria
Phase region boundary 9 at: 6.633E-01 1.683E-01
FCC_A1#1
** FCC_A1#2
Calculated 33 equilibria
Phase region boundary 10 at: 6.633E-01 1.683E-01
FCC_A1#1
** FCC_A1#2
Calculated. 22 equilibria
Terminating at known equilibrium
Phase region boundary 11 at: 2.333E-01 2.333E-01
FCC_A1#1
** FCC_A1#2
Calculated 34 equilibria
Phase region boundary 12 at: 2.333E-01 2.333E-01
FCC_A1#1
 ** FCC_A1#2
Calculated 10 equilibria
Phase region boundary 13 at: 2.333E-01 2.333E-01
FCC_A1#1
** FCC_A1#2
Calculated. 5 equilibria
Terminating at known equilibrium
Phase region boundary 14 at: 1.683E-01 6.633E-01
FCC_A1#1
** FCC_A1#2
Calculated 32 equilibria
Phase region boundary 15 at: 1.683E-01 6.633E-01
FCC_A1#1
** FCC_A1#2
Calculated. 22 equilibria
Terminating at known equilibrium
Phase region boundary 16 at: 1.683E-01 6.633E-01
FCC_A1#1
** FCC_A1#2
Calculated 30 equilibria
Phase region boundary 17 at: 2.333E-01 5.333E-01
FCC_A1#1
** FCC_A1#2
Calculated 19 equilibria
Phase region boundary 18 at: 2.333E-01 5.333E-01
FCC_A1#1
** FCC_A1#2
Calculated. 9 equilibria
Terminating at known equilibrium
Phase region boundary 19 at: 2.333E-01 5.333E-01
FCC_A1#1
** FCC_A1#2
Calculated 43 equilibria
Phase region boundary 20 at: 6.633E-01 1.683E-01
FCC_A1#1
** FCC_A1#2
Calculated 26 equilibria
Phase region boundary 21 at: 6.633E-01 1.683E-01
FCC_A1#1
** FCC_A1#2
Calculated 33 equilibria
Phase region boundary 22 at: 6.633E-01 1.683E-01
FCC_A1#1
** FCC_A1#2
Calculated. 22 equilibria
Terminating at known equilibrium
*** BUFFER SAVED ON FILE: c:\jenkins\workspace\dev_pipeline\generate_console_examples\examples\tcex38\tcex38.POLY3
CPU time for mapping 4 seconds
POLY:
POLY: post
POLY-3 POSTPROCESSOR VERSION 3.2
Setting automatic diagram axes
POST:
POST: s-d-a x m-f b
... the command in full is SET_DIAGRAM_AXIS
POST: s-d-a y m-f c
... the command in full is SET_DIAGRAM_AXIS
POST: s-d-ty y,,,,
... the command in full is SET_DIAGRAM_TYPE
POST: s-s x n 0 1
... the command in full is SET_SCALING_STATUS
POST: s-s y n 0 1
... the command in full is SET_SCALING_STATUS
POST: s-t-s 10
... the command in full is SET_TIELINE_STATUS
POST: set-title example 38a
POST:
POST: SET_EXP_FILE_FORMAT 5
POST: MAKE c:\jenkins\workspace\dev_pipeline\generate_console_examples/unite/distribution\macroResult.exp Y
... the command in full is MAKE_EXPERIMENTAL_DATAFI
The composition set FCC_A1#3 created from the store file
POST: SET_EXP_FILE_FORMAT 10
POST:
POST: plot
... the command in full is PLOT_DIAGRAM
POST:
POST:Hit RETURN to continue
POST:
POST: back
POLY: read,,
... the command in full is READ_WORKSPACES
POLY:
POLY: @@ We will calculate at a higher temperature
POLY: @@ with a stable phase in the middle.
POLY: s-c t=696
... the command in full is SET_CONDITION
POLY: s-c x(b)=.44 x(c)=.28
... the command in full is SET_CONDITION
POLY: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Using global minimization procedure
Calculated 1965 grid points in 0 s
Found the set of lowest grid points in 0 s
Creating a new composition set FCC_A1#3
Calculated POLY solution 0 s, total time 0 s
POLY:
POLY: save tcex38b y
... the command in full is SAVE_WORKSPACES
POLY:
POLY:
POLY: map
Version S mapping is selected
Generating start equilibrium 1
Generating start equilibrium 2
Generating start equilibrium 3
Generating start equilibrium 4
Generating start equilibrium 5
Generating start equilibrium 6
Generating start equilibrium 7
Generating start equilibrium 8
Generating start equilibrium 9
Organizing start points
Using ADDED start equilibria
Working hard
Trying global minimization! 3
Generating start point 1
Generating start point 2
Trying global minimization! 3
Generating start point 3
Generating start point 4
Trying global minimization! 3
Generating start point 5
Generating start point 6
Phase region boundary 1 at: 2.683E-01 2.683E-01
FCC_A1#1
** FCC_A1#2
Calculated 34 equilibria
Phase region boundary 2 at: 2.683E-01 2.683E-01
FCC_A1#1
** FCC_A1#2
Calculated 6 equilibria
Phase region boundary 3 at: 2.683E-01 2.683E-01
FCC_A1#1
** FCC_A1#2
Calculated 6 equilibria
Phase region boundary 4 at: 2.683E-01 2.683E-01
FCC_A1#1
** FCC_A1#2
Calculated 6 equilibria
Phase region boundary 5 at: 2.683E-01 2.683E-01
FCC_A1#1
** FCC_A1#2
Calculated 6 equilibria
Phase region boundary 6 at: 2.683E-01 2.683E-01
FCC_A1#1
** FCC_A1#2
Calculated 6 equilibria
Phase region boundary 7 at: 2.683E-01 2.683E-01
FCC_A1#1
** FCC_A1#2
Calculated. 6 equilibria
Phase region boundary 8 at: 2.998E-01 2.998E-01
FCC_A1#1
** FCC_A1#2
** FCC_A1#3
Phase region boundary 9 at: 3.618E-01 2.650E-01
FCC_A1#1
** FCC_A1#3
Calculated 7 equilibria
Phase region boundary 10 at: 3.618E-01 2.650E-01
FCC_A1#1
** FCC_A1#3
Calculated. 5 equilibria
Phase region boundary 11 at: 3.732E-01 2.650E-01
FCC_A1#1
** FCC_A1#2
** FCC_A1#3
Phase region boundary 12 at: 4.004E-01 2.998E-01
FCC_A1#1
** FCC_A1#2
Calculated 77 equilibria
Phase region boundary 13 at: 3.732E-01 3.618E-01
** FCC_A1#2
FCC_A1#3
Calculated 4 equilibria
Phase region boundary 14 at: 3.732E-01 3.618E-01
** FCC_A1#2
FCC_A1#3
Calculated. 3 equilibria
Phase region boundary 15 at: 3.618E-01 3.732E-01
** FCC_A1#1
** FCC_A1#2
FCC_A1#3
Phase region boundary 16 at: 2.650E-01 3.732E-01
** FCC_A1#1
FCC_A1#3
Calculated 9 equilibria
Phase region boundary 17 at: 2.650E-01 3.732E-01
** FCC_A1#1
FCC_A1#3
Calculated. 7 equilibria
Terminating at known equilibrium
Phase region boundary 18 at: 2.998E-01 4.004E-01
** FCC_A1#1
FCC_A1#2
Calculated 58 equilibria
Phase region boundary 19 at: 2.998E-01 2.998E-01
FCC_A1#1
** FCC_A1#2
Calculated 30 equilibria
Phase region boundary 20 at: 2.683E-01 2.683E-01
FCC_A1#1
** FCC_A1#2
Calculated 35 equilibria
Phase region boundary 21 at: 2.683E-01 2.683E-01
FCC_A1#1
** FCC_A1#2
Calculated 6 equilibria
Phase region boundary 22 at: 2.683E-01 2.683E-01
FCC_A1#1
** FCC_A1#2
Calculated 6 equilibria
Phase region boundary 23 at: 2.683E-01 2.683E-01
FCC_A1#1
** FCC_A1#2
Calculated 6 equilibria
Phase region boundary 24 at: 2.683E-01 2.683E-01
FCC_A1#1
** FCC_A1#2
Calculated 6 equilibria
Phase region boundary 25 at: 2.683E-01 2.683E-01
FCC_A1#1
** FCC_A1#2
Calculated 6 equilibria
Phase region boundary 26 at: 2.683E-01 2.683E-01
FCC_A1#1
** FCC_A1#2
Calculated. 6 equilibria
Terminating at known equilibrium
Phase region boundary 27 at: 2.683E-01 4.633E-01
FCC_A1#1
** FCC_A1#2
Calculated 9 equilibria
Phase region boundary 28 at: 2.683E-01 4.633E-01
FCC_A1#1
** FCC_A1#2
Calculated 9 equilibria
Phase region boundary 29 at: 2.683E-01 4.633E-01
FCC_A1#1
** FCC_A1#2
Calculated 9 equilibria
 Phase region boundary 30 at: 2.683E-01 4.633E-01
FCC_A1#1
** FCC_A1#2
Calculated 9 equilibria
Phase region boundary 31 at: 2.683E-01 4.633E-01
FCC_A1#1
** FCC_A1#2
Calculated 9 equilibria
Phase region boundary 32 at: 2.683E-01 4.633E-01
FCC_A1#1
** FCC_A1#2
Calculated. 9 equilibria
Terminating at known equilibrium
Phase region boundary 33 at: 2.683E-01 4.633E-01
FCC_A1#1
** FCC_A1#2
Calculated 44 equilibria
*** BUFFER SAVED ON FILE: c:\jenkins\workspace\dev_pipeline\generate_console_examples\examples\tcex38\tcex38b.POLY3
CPU time for mapping 2 seconds
POLY:
POLY:
POLY: post
POLY-3 POSTPROCESSOR VERSION 3.2
Setting automatic diagram axes
POST:
POST:
POST: set-title example 38b
POST: s-d-ty y,,,,
... the command in full is SET_DIAGRAM_TYPE
POST: s-s x n 0 1
... the command in full is SET_SCALING_STATUS
POST: s-s y n 0 1
... the command in full is SET_SCALING_STATUS
POST:
POST:
POST: SET_EXP_FILE_FORMAT 5
POST: MAKE c:\jenkins\workspace\dev_pipeline\generate_console_examples/unite/distribution\macroResult.exp Y
... the command in full is MAKE_EXPERIMENTAL_DATAFI
POST: SET_EXP_FILE_FORMAT 10
POST:
POST: plot
... the command in full is PLOT_DIAGRAM

POST:
POST:Hit RETURN to continue
POST:
POST: back
POLY: @@ ============================================
POLY: @@ Now a quaternary.
POLY: @@
POLY: @@ Square rose by John Morral
POLY: @@
POLY: go g
... the command in full is GOTO_MODULE
GIBBS ENERGY SYSTEM
GES6: reinitiate,,,,,
GES6: e-e a b c d
... the command in full is ENTER_ELEMENT
GES6: a-e-d a liquid 10,,,,
... the command in full is AMEND_ELEMENT_DATA
GES6: a-e-d b liquid 10,,,,,
... the command in full is AMEND_ELEMENT_DATA
GES6: a-e-d c liquid 10,,,,,
... the command in full is AMEND_ELEMENT_DATA
GES6: a-e-d d liquid 10,,,,,
... the command in full is AMEND_ELEMENT_DATA
GES6: e-ph liquid
... the command in full is ENTER_PHASE
TYPE CODE:
NUMBER OF SUBLATTICES /1/: 1
NAME OF CONSTITUENT: A B C D
NAME OF CONSTITUENT:
WILL YOU ADD CONSTITUENTS LATER /NO/: NO
DO YOU WANT A LIST OF POSSIBLE PARAMETERS /NO/: NO
GES6: e-par g(liquid,a,b,c,d)
 ... the command in full is ENTER_PARAMETER
G(LIQUID,A,B,C,D;0)
LOW TEMPERATURE LIMIT /298.15/: 298.15
FUNCTION: 100000
&
HIGH TEMPERATURE LIMIT /6000/: 6000
ANY MORE RANGES /N/: N
GES6:
GES6: go p-3
... the command in full is GOTO_MODULE
POLY version 3.32
POLY: reinitiate,,,,,
... the command in full is REINITIATE_MODULE
POLY: s-c t=170 p=1e5 n=1 x(d)=.25 x(a)=.3 x(a)+x(c)=.5
... the command in full is SET_CONDITION
POLY: l-c
... the command in full is LIST_CONDITIONS
T=170, P=100000, N=1, X(D)=0.25, X(A)=0.3, X(A)+X(C)=0.5
DEGREES OF FREEDOM 0
POLY:
POLY: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Normal POLY minimization, not global
15:37:20,015 [Thread-0] INFO Database: Preparing system for use: UNKNOWN_1729006639839
15:37:20,580 [Thread-0] INFO Phase: Preparing phase for use: LIQUID
Testing POLY result by global minimization procedure
Calculated 1787 grid points in 0 s
Creating a new composition set LIQUID#2
32 ITS, CPU TIME USED 2 SECONDS
POLY: l-e
... the command in full is LIST_EQUILIBRIUM
OUTPUT TO SCREEN OR FILE /SCREEN/:
Options /VWCS/: VXCS
Output from POLY-3, equilibrium = 1, label A0 , database: User dat
Conditions:
T=170, P=100000, N=1, X(D)=0.25, X(A)=0.3, X(A)+X(C)=0.5
DEGREES OF FREEDOM 0
Temperature 170.00 K ( -103.15 C), Pressure 1.000000E+05
Number of moles of components 1.00000E+00, Mass in grams 1.00000E+01
Total Gibbs energy -1.58399E+03, Enthalpy 2.18612E+02, Volume 0.00000E+00
Component Moles M-Fraction Activity Potential Ref.stat
A 3.0000E-01 3.0000E-01 3.1587E-01 -1.6289E+03 SER
B 2.5000E-01 2.5000E-01 2.9182E-01 -1.7409E+03 SER
C 2.0000E-01 2.0000E-01 3.5423E-01 -1.4669E+03 SER
D 2.5000E-01 2.5000E-01 3.5423E-01 -1.4669E+03 SER
LIQUID#1 Status ENTERED Driving force 0.0000E+00
Moles 5.8530E-01, Mass 5.8530E+00, Volume fraction 0.0000E+00 Mole fractions:
D 3.71549E-01 A 3.00000E-01 B 2.50000E-01 C 7.84507E-02
LIQUID#2 Status ENTERED Driving force 0.0000E+00
Moles 4.1470E-01, Mass 4.1470E+00, Volume fraction 0.0000E+00 Mole fractions:
C 3.71549E-01 A 3.00000E-01 B 2.50000E-01 D 7.84507E-02
POLY: s-a-v 1 x(a)
... the command in full is SET_AXIS_VARIABLE
Min value /0/: 0
Max value /1/: .5
Increment /.0125/: .01
POLY: s-a-v 2 x(d)
... the command in full is SET_AXIS_VARIABLE
Min value /0/: 0
Max value /1/: .5
Increment /.0125/: .01
POLY:
POLY: add +1
... the command in full is ADD_INITIAL_EQUILIBRIUM
POLY:
POLY: save tcex38c y
... the command in full is SAVE_WORKSPACES
POLY: map
Version S mapping is selected
Organizing start points
Using ADDED start equilibria
Tie-lines not in the plane of calculation
Generating start point 1
Generating start point 2
Phase region boundary 1 at: 4.478E-01 2.500E-01
LIQUID#1
** LIQUID#2
Creating a new composition set LIQUID#3
Calculated 45 equilibria
Phase region boundary 2 at: 4.478E-01 2.500E-01
LIQUID#1
** LIQUID#2
Calculated. 41 equilibria
Phase region boundary 3 at: 2.500E-01 5.217E-02
LIQUID#1
** LIQUID#2
** LIQUID#3
Phase region boundary 4 at: 2.500E-01 5.217E-02
LIQUID#1
** LIQUID#2
LIQUID#3
Creating a new composition set LIQUID#4
Calculated 31 equilibria
Phase region boundary 5 at: 2.500E-01 5.217E-02
LIQUID#1
** LIQUID#2
LIQUID#3
Calculated. 15 equilibria
Phase region boundary 6 at: 1.816E-01 1.816E-01
 LIQUID#1
** LIQUID#2
LIQUID#3
** LIQUID#4
Phase region boundary 7 at: 3.184E-01 1.816E-01
LIQUID#1
LIQUID#2
** LIQUID#3
Calculated. 15 equilibria
Terminating at known equilibrium
Phase region boundary 8 at: 3.184E-01 1.816E-01
LIQUID#1
LIQUID#2
** LIQUID#4
Calculated. 14 equilibria
Phase region boundary 9 at: 4.478E-01 2.500E-01
** LIQUID#1
LIQUID#2
** LIQUID#4
Phase region boundary 10 at: 4.478E-01 2.500E-01
LIQUID#2
** LIQUID#4
Calculated. 43 equilibria
Phase region boundary 11 at: 2.500E-01 4.478E-01
LIQUID#2
** LIQUID#3
** LIQUID#4
Phase region boundary 12 at: 2.500E-01 4.478E-01
LIQUID#2
LIQUID#3
** LIQUID#4
Calculated 20 equilibria
Phase region boundary 13 at: 2.500E-01 4.478E-01
LIQUID#2
LIQUID#3
** LIQUID#4
Calculated. 15 equilibria
Terminating at known equilibrium
Phase region boundary 14 at: 2.500E-01 4.478E-01
LIQUID#2
** LIQUID#3
Calculated. 41 equilibria
Phase region boundary 15 at: 5.217E-02 2.500E-01
LIQUID#2
** LIQUID#3
** LIQUID#4
Phase region boundary 16 at: 5.217E-02 2.500E-01
LIQUID#2
** LIQUID#3
LIQUID#4
Calculated 20 equilibria
Phase region boundary 17 at: 5.217E-02 2.500E-01
LIQUID#2
** LIQUID#3
LIQUID#4
Calculated. 15 equilibria
Terminating at known equilibrium
Phase region boundary 18 at: 5.217E-02 2.500E-01
LIQUID#2
** LIQUID#4
Calculated. 41 equilibria
Terminating at known equilibrium
Phase region boundary 19 at: 5.217E-02 2.500E-01
LIQUID#2
LIQUID#3
** LIQUID#4
Calculated. 15 equilibria
Terminating at known equilibrium
Phase region boundary 20 at: 2.500E-01 4.478E-01
LIQUID#2
** LIQUID#3
LIQUID#4
Calculated 20 equilibria
Phase region boundary 21 at: 2.500E-01 4.478E-01
LIQUID#2
** LIQUID#3
LIQUID#4
Calculated. 15 equilibria
Terminating at known equilibrium
Phase region boundary 22 at: 4.478E-01 2.500E-01
** LIQUID#1
LIQUID#2
Calculated. 43 equilibria
Terminating at known equilibrium
Phase region boundary 23 at: 4.478E-01 2.500E-01
** LIQUID#1
LIQUID#2
LIQUID#4
Calculated. 15 equilibria
Terminating at known equilibrium
Phase region boundary 24 at: 4.478E-01 2.500E-01
LIQUID#1
** LIQUID#2
Calculated 6 equilibria
Phase region boundary 25 at: 4.478E-01 2.500E-01
LIQUID#1
** LIQUID#2
 Calculated 2 equilibria
Phase region boundary 26 at: 4.478E-01 2.500E-01
LIQUID#1
** LIQUID#2
Calculated 2 equilibria
Phase region boundary 27 at: 4.478E-01 2.500E-01
LIQUID#1
** LIQUID#2
Calculated 2 equilibria
Phase region boundary 28 at: 4.478E-01 2.500E-01
LIQUID#1
** LIQUID#2
Calculated 2 equilibria
Phase region boundary 29 at: 4.478E-01 2.500E-01
LIQUID#1
** LIQUID#2
Calculated 2 equilibria
Calculated 2 equilibria
*** BUFFER SAVED ON FILE: c:\jenkins\workspace\dev_pipeline\generate_console_examples\examples\tcex38\tcex38c.POLY3
CPU time for mapping 3 seconds
POLY: post
POLY-3 POSTPROCESSOR VERSION 3.2
Setting automatic diagram axes
POST:
POST:
POST: set-title example 38c
POST:
POST:
POST: SET_EXP_FILE_FORMAT 5
POST: MAKE c:\jenkins\workspace\dev_pipeline\generate_console_examples/unite/distribution\macroResult.exp Y
... the command in full is MAKE_EXPERIMENTAL_DATAFI
The composition set LIQUID#3 created from the store file
POST: SET_EXP_FILE_FORMAT 10
POST:
POST: plot
... the command in full is PLOT_DIAGRAM

POST:
POST: set-inter
... the command in full is SET_INTERACTIVE_MODE
POST:
tcex39

SYS:About

Thermo-Calc / DICTRA is software package for calculation of phase diagrams,

simulation of phase transformation kinetics and much more.

Copyright Foundation for Computational Thermodynamics,

Stockholm, Sweden

Software running on Windows 64-bit wordlength

Compiler: unknown compiler
License library version: 9.7.0.0036
Linked: Tue Oct 15 12:24:46 2024

SYS:SYS:MACRO
SYS: set-echo
SYS:
SYS: @@ Calculating reversible Carnot cycles of a heat engine
SYS:
SYS: @@ This example shows how to calculate the reversible
SYS: @@ Carnot cycle of a heat engine using one mole of an ideal
SYS: @@ gas with two fictitious species A and A2. The GES, POLY3
SYS: @@ and POST modules are used.
SYS:
SYS: @@ One application of the Second Law is to the efficiencies
SYS: @@ of heat engines, pumps and refrigerators. Whenever there
SYS: @@ is a difference of temperature, work can be produced -
SYS: @@ the principle of heat engines. The Gibbs energy also
SYS: @@ enables the prediction of the maximum work that a process
SYS: @@ may achieve. The goal of this example is to help relate
SYS: @@ the results to different thermodynamic quantities.
SYS:
SYS: set-log ex39,,,
SYS:
SYS: go g
... the command in full is GOTO_MODULE
GIBBS ENERGY SYSTEM
15:38:20,308 [Thread-0] INFO JavaWrapper: *** Invoking Gibbs Energy System v6 ***
GES6: rei,,,,,
... the command in full is REINITIATE
GES6: e-e a
... the command in full is ENTER_ELEMENT
15:38:20,610 [Thread-0] INFO LicenseManager: Initializing user: [email protected]
15:38:20,623 [Thread-0] INFO LicenseController: Running License Spring in DEV environment.
15:38:21,705 [Thread-0] INFO LicenseManager: There is an activated standalone license for [email protected] for TC-
Application
THERMODYNAMIC DATABASE module
Database folder:
C:\jenkins\workspace\dev_pipeline\generate_console_examples\databases\data
Current database: Steels/Fe-Alloys v11.0

VA /- DEFINED
DICTRA_FCC_A1 REJECTED
GES6: a-e-d a gas 10,,,,
... the command in full is AMEND_ELEMENT_DATA
GES6: e-sp A2 A2
... the command in full is ENTER_SPECIES
GES6: e-ph gas g 1 A A2; N N
... the command in full is ENTER_PHASE
GES6: @@ The Gibbs free energy for these species could be described
GES6: @@ by the general formula: Gm= a +bT + cTlnT + dT2 +...+ RTln(P)
GES6:
GES6: @@ To calculate the Carnot cycle you have to give some numerical
GES6: @@ values to the a, b, c, etc. constants of the Gm expression.
GES6: @@ It is important to understand that the coefficients cannot
GES6: @@ be chosen arbitrarily, for example c should be negative as
GES6: @@ the heat capacity at constant pressure, Cp = - T d2G/dT2
GES6: @@ and thus Cp=-c-2dT, must always be >0
GES6:
GES6: e-par g(gas,a) 298.15 6960-51*T-17*T*LN(T)+R*T*LN(1e-05*P);,,,,
... the command in full is ENTER_PARAMETER
G(GAS,A;0)-G(GAS,A;0)
GES6: e-par g(gas,a2) 298.15 130670-38*T-17*T*LN(T)+R*T*LN(1e-05*P);,,,,
... the command in full is ENTER_PARAMETER
G(GAS,A2;0)- 2 G(GAS,A;0)
GES6: l-d,,,,
... the command in full is LIST_DATA
Property type /ALL/:Hit RETURN to continue
Property type /ALL/:
Element Stable Element Reference Mass H298-H0 S298
VA UNKNOWN 0.0000E+00 0.0000E+00 0.0000E+00
A GAS 1.0000E+01 0.0000E+00 0.0000E+00

Species Stoichiometry
A2 A2

GAS:G (A,A2)1.0
- This phase is a gas

==== [A] ====

G(GAS,A2;0) 298.15 +130670-38*T-17*T*LN(T)
+R#*T*LN(1.0E-5*P); 6000 N
G(GAS,A;0) 298.15 +6960-51*T-17*T*LN(T)
+R#*T*LN(1.0E-5*P); 6000 N
GES6: @@ The Carnot cycle diagram gives the pressure and volume for
GES6: @@ the working media of a heat engine that operates between
GES6: @@ two temperatures T1 and T2, T1>T2.
GES6:
GES6: go p-3
... the command in full is GOTO_MODULE
15:38:22,505 [Thread-0] INFO StandaloneLicenseController: Checking out license for: Thermo-Calc

POLY version 3.32

POLY: @@ The Carnot cycle is calculated for T1=500 K (the
POLY: @@ temperature of the hot reservoir) and T2=400 K
POLY: @@ (the temperature of the cold reservoir)
POLY: ent var t1=500;
... the command in full is ENTER_SYMBOL
POLY: ent var t2=400;
... the command in full is ENTER_SYMBOL
POLY:
POLY: @@ A Carnot cycle consists of four reversible stages:
POLY:
POLY: @@ Stage 1. Isothermal expansion at T1; the entropy change
POLY: @@ of the system is Q1/T1, where Q1 is the heat taken from
POLY: @@ the hot reservoir.
POLY:
POLY: s-c t=t1 p=1e7 n=1
... the command in full is SET_CONDITION
POLY: c-e
... the command in full is COMPUTE_EQUILIBRIUM
15:38:22,853 [Thread-0] INFO Database: Preparing system for use: UNKNOWN_1729006700582
15:38:23,871 [Thread-0] INFO Phase: Preparing phase for use: GAS
Using global minimization procedure
Calculated 209 grid points in 1 s
POLY: l-e
... the command in full is LIST_EQUILIBRIUM
OUTPUT TO SCREEN OR FILE /SCREEN/:
Options /VWCS/: xn
Output from POLY-3, equilibrium = 1, label A0 , database: User dat
Conditions:
T=T1, P=10000000, N=1
DEGREES OF FREEDOM 0
Temperature 500.00 K ( 226.85 C), Pressure 1.000000E+07
Number of moles of components 1.00000E+00, Mass in grams 1.00000E+01
Total Gibbs energy -5.22193E+04, Enthalpy 1.54600E+04, Volume 4.15726E-04
Component Moles M-Fraction Activity Potential Ref.stat
A 1.0000E+00 1.0000E+00 3.5061E-06 -5.2219E+04 SER
GAS Status ENTERED Driving force 0.0000E+00
Moles 1.0000E+00, Mass 1.0000E+01, Volume fraction 1.0000E+00 Mole fractions:
A 1.00000E+00
Constitution:
A 1.00000E+00 A2 8.75433E-20
POLY:Hit RETURN to continue
POLY:
POLY: @@ Set volume to 1 m3
POLY: s-c v
... the command in full is SET_CONDITION
Value /4.157255E-04/: 1
POLY: s-c n
... the command in full is SET_CONDITION
Value /1/: none
POLY: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Normal POLY minimization, not global
Testing POLY result by global minimization procedure
Using already calculated grid
6 ITS, CPU TIME USED 0 SECONDS
POLY: l-e,,,,
... the command in full is LIST_EQUILIBRIUM
Output from POLY-3, equilibrium = 1, label A0 , database: User dat
Conditions:
T=T1, P=10000000, V=1
DEGREES OF FREEDOM 0
Temperature 500.00 K ( 226.85 C), Pressure 1.000000E+07
Number of moles of components 2.40543E+03, Mass in grams 2.40543E+04
Total Gibbs energy -1.25610E+08, Enthalpy 3.71880E+07, Volume 1.00000E+00
Component Moles M-Fraction Activity Potential Ref.stat
A 2.4054E+03 1.0000E+00 3.5061E-06 -5.2219E+04 SER
GAS Status ENTERED Driving force 0.0000E+00
Moles 2.4054E+03, Mass 2.4054E+04, Volume fraction 1.0000E+00 Mole fractions:
A 1.00000E+00
Constitution:
A 1.00000E+00 A2 8.75433E-20
POLY: s-c n
... the command in full is SET_CONDITION
Value /2405.433393/:
POLY: s-c p
... the command in full is SET_CONDITION
Value /10000000/: none
POLY: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Normal POLY minimization, not global
Testing POLY result by global minimization procedure
Using already calculated grid
6 ITS, CPU TIME USED 0 SECONDS
POLY: l-e,,,
... the command in full is LIST_EQUILIBRIUM
Output from POLY-3, equilibrium = 1, label A0 , database: User dat
Conditions:
T=T1, N=2405.433393, V=1
DEGREES OF FREEDOM 0
Temperature 500.00 K ( 226.85 C), Pressure 1.000000E+07
Number of moles of components 2.40543E+03, Mass in grams 2.40543E+04
Total Gibbs energy -1.25610E+08, Enthalpy 3.71880E+07, Volume 1.00000E+00
Component Moles M-Fraction Activity Potential Ref.stat
A 2.4054E+03 1.0000E+00 3.5061E-06 -5.2219E+04 SER
GAS Status ENTERED Driving force 0.0000E+00
Moles 2.4054E+03, Mass 2.4054E+04, Volume fraction 1.0000E+00 Mole fractions:
A 1.00000E+00
Constitution:
A 1.00000E+00 A2 8.75433E-20
POLY: enter var ha=h;
... the command in full is ENTER_SYMBOL
POLY: enter var sa=s;
... the command in full is ENTER_SYMBOL
POLY: s-c s
... the command in full is SET_CONDITION
Value /325596.1064/: sa
POLY: s-c v=none
 ... the command in full is SET_CONDITION
POLY: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Normal POLY minimization, not global
Testing POLY result by global minimization procedure
Using already calculated grid
6 ITS, CPU TIME USED 0 SECONDS
POLY: l-e,,,
... the command in full is LIST_EQUILIBRIUM
Output from POLY-3, equilibrium = 1, label A0 , database: User dat
Conditions:
T=T1, N=2405.433393, S=SA
DEGREES OF FREEDOM 0
Temperature 500.00 K ( 226.85 C), Pressure 1.000000E+07
Number of moles of components 2.40543E+03, Mass in grams 2.40543E+04
Total Gibbs energy -1.25610E+08, Enthalpy 3.71880E+07, Volume 1.00000E+00
Component Moles M-Fraction Activity Potential Ref.stat
A 2.4054E+03 1.0000E+00 3.5061E-06 -5.2219E+04 SER
GAS Status ENTERED Driving force 0.0000E+00
Moles 2.4054E+03, Mass 2.4054E+04, Volume fraction 1.0000E+00 Mole fractions:
A 1.00000E+00
Constitution:
A 1.00000E+00 A2 8.75433E-20
POLY:Hit RETURN to continue
POLY:
POLY: show t,p,v,g,n,h,s
... the command in full is SHOW_VALUE
T=500
P=1E7
V=1.
G=-1.2561005E8
N=2405.4334
H=3.7188E7
S=325596.11
POLY:Hit RETURN to continue
POLY:
POLY: ent var ga=g;
... the command in full is ENTER_SYMBOL
POLY: ent var pa=p;
... the command in full is ENTER_SYMBOL
POLY: ent var va=v;
... the command in full is ENTER_SYMBOL
POLY: @@
POLY: @@
POLY: save tcex39a y
... the command in full is SAVE_WORKSPACES
POLY: s-c t=500
... the command in full is SET_CONDITION
POLY: s-c s=204200
... the command in full is SET_CONDITION
POLY: s-a-v 1 s 204000 205000,,,
... the command in full is SET_AXIS_VARIABLE
POLY: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Normal POLY minimization, not global
Testing POLY result by global minimization procedure
Calculated 209 grid points in 0 s
17 ITS, CPU TIME USED 0 SECONDS
POLY: step normal
... the command in full is STEP_WITH_OPTIONS
No initial equilibrium, using default
Step will start from axis value 204200.
...OK
Phase Region from 204200. for:
GAS
Global test at 2.04400E+05 .... OK
Global test at 2.04650E+05 .... OK
Global test at 2.04900E+05 .... OK
Terminating at 205000.
Calculated 35 equilibria
Phase Region from 204200. for:
GAS
Global test at 2.04000E+05 .... OK
Terminating at 204000.
Calculated 11 equilibria
*** Buffer saved on file: c:\jenkins\workspace\dev_pipeline\generate_console_examples\examples\tcex39\tcex39a.POLY3
POLY:
POLY: @@ Stage 2. Adiabatic expansion. No heat leaves the system,
POLY: @@ so the change in its entropy is zero. In the course of
POLY: @@ this expansion the temperature falls from T1 to T2, the
POLY: @@ temperature of cold reservoir.
POLY:
POLY: s-c s=205000
... the command in full is SET_CONDITION
POLY: s-c t=450
... the command in full is SET_CONDITION
POLY: s-a-v 1 t 400 500,,,,
... the command in full is SET_AXIS_VARIABLE
POLY: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Normal POLY minimization, not global
Testing POLY result by global minimization procedure
Calculated 209 grid points in 0 s
12 ITS, CPU TIME USED 0 SECONDS
POLY: step norm
... the command in full is STEP_WITH_OPTIONS
No initial equilibrium, using default
Step will start from axis value 450.000
...OK
Phase Region from 450.000 for:
GAS
Global test at 4.70000E+02 .... OK
Global test at 4.95000E+02 .... OK
Terminating at 500.000
Calculated 23 equilibria
Phase Region from 450.000 for:
 GAS
Global test at 4.30000E+02 .... OK
Global test at 4.05000E+02 .... OK
Terminating at 400.000
Calculated 23 equilibria
*** Buffer saved on file: c:\jenkins\workspace\dev_pipeline\generate_console_examples\examples\tcex39\tcex39a.POLY3
POLY:
POLY: @@ Stage 3. Isothermal compresion at T2. The heat Q2 is
POLY: @@ released to the cold reservoir, so the change in
POLY: @@ entropy of the system is -Q2/T2.
POLY:
POLY: s-c t=400
... the command in full is SET_CONDITION
POLY: s-c s=204200
... the command in full is SET_CONDITION
POLY: s-a-v 1 s 204000 205000,,,
... the command in full is SET_AXIS_VARIABLE
POLY: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Normal POLY minimization, not global
Testing POLY result by global minimization procedure
Calculated 209 grid points in 0 s
8 ITS, CPU TIME USED 0 SECONDS
POLY: step norm
... the command in full is STEP_WITH_OPTIONS
No initial equilibrium, using default
Step will start from axis value 204200.
...OK
Phase Region from 204200. for:
GAS
Global test at 2.04400E+05 .... OK
Global test at 2.04650E+05 .... OK
Global test at 2.04900E+05 .... OK
Terminating at 205000.
Calculated 35 equilibria
Phase Region from 204200. for:
GAS
Global test at 2.04000E+05 .... OK
Terminating at 204000.
Calculated 11 equilibria
*** Buffer saved on file: c:\jenkins\workspace\dev_pipeline\generate_console_examples\examples\tcex39\tcex39a.POLY3
POLY:
POLY: @@ Stage 4. Adiabatic compression. No heat enters the system,
POLY: @@ so the change in entropy is zero. The temperature rises
POLY: @@ from T2 to T1.
POLY:
POLY: s-c s=204000
... the command in full is SET_CONDITION
POLY: s-c t=450
... the command in full is SET_CONDITION
POLY: s-a-v 1 t 400 500,,,
... the command in full is SET_AXIS_VARIABLE
POLY: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Normal POLY minimization, not global
Testing POLY result by global minimization procedure
Calculated 209 grid points in 0 s
10 ITS, CPU TIME USED 0 SECONDS
POLY: step norm
... the command in full is STEP_WITH_OPTIONS
No initial equilibrium, using default
Step will start from axis value 450.000
...OK
Phase Region from 450.000 for:
GAS
Global test at 4.70000E+02 .... OK
Global test at 4.95000E+02 .... OK
Terminating at 500.000
Calculated 23 equilibria
Phase Region from 450.000 for:
GAS
Global test at 4.30000E+02 .... OK
Global test at 4.05000E+02 .... OK
Terminating at 400.000
Calculated 23 equilibria
*** Buffer saved on file: c:\jenkins\workspace\dev_pipeline\generate_console_examples\examples\tcex39\tcex39a.POLY3
POLY:
POLY: post
POLY-3 POSTPROCESSOR VERSION 3.2
Setting automatic diagram axes
POST:
POST: s-d-a x v
... the command in full is SET_DIAGRAM_AXIS
POST: s-d-a y p
... the command in full is SET_DIAGRAM_AXIS
POST: set-title example 39a
POST:
POST: SET_EXP_FILE_FORMAT 5
POST: MAKE c:\jenkins\workspace\dev_pipeline\generate_console_examples/unite/distribution\macroResult.exp Y
... the command in full is MAKE_EXPERIMENTAL_DATAFI
POST: SET_EXP_FILE_FORMAT 10
POST:
POST: plot
... the command in full is PLOT_DIAGRAM
POST:
POST:Hit RETURN to continue
POST:
POST: @@ The efficiency E of an engine which uses a Carnot
POST: @@ cycle is:
POST: @@ E=work performed/heat absorbed = W/Q1
POST: @@ If you plot the entropy versus temperature, you can
POST: @@ calculate the work performed just by calculating the
POST: @@ area of the surface depicted by the two squares and
POST: @@ by making the difference between them.
POST:
POST: s-d-a x s
... the command in full is SET_DIAGRAM_AXIS
POST: s-d-a y t
... the command in full is SET_DIAGRAM_AXIS
POST: s-s y n 0 600
... the command in full is SET_SCALING_STATUS
POST: s-s x n 203500 205500
... the command in full is SET_SCALING_STATUS
POST: set-title example 39b
POST:
POST: SET_EXP_FILE_FORMAT 5
POST: MAKE c:\jenkins\workspace\dev_pipeline\generate_console_examples/unite/distribution\macroResult.exp Y
... the command in full is MAKE_EXPERIMENTAL_DATAFI
POST: SET_EXP_FILE_FORMAT 10
POST:
POST: plot
... the command in full is PLOT_DIAGRAM

POST:
POST:Hit RETURN to continue
POST:
POST: @@ The influence of the value of the temperature T1 (the
POST: @@ temperature of the hot reservoir) on the efficency of the
POST: @@ Carnot cycle is important. Therefore we will make another
POST: @@ calculation for T1=800 K and compare with the one for
POST: @@ T1=500 K (example 39a and b). T2=400 K in both cases.
POST:
POST: ba
... the command in full is BACK
POLY: read,,,
... the command in full is READ_WORKSPACES
POLY: l-c
... the command in full is LIST_CONDITIONS
T=T1, N=2405.433393, S=SA
DEGREES OF FREEDOM 0
POLY: s-c s=none
... the command in full is SET_CONDITION
POLY: s-c t=800 p=1e7 n=1
... the command in full is SET_CONDITION
POLY: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Using global minimization procedure
Calculated 209 grid points in 0 s
POLY: l-e
... the command in full is LIST_EQUILIBRIUM
OUTPUT TO SCREEN OR FILE /SCREEN/:
Options /VXNS/: xn
Output from POLY-3, equilibrium = 1, label A0 , database: User dat
Conditions:
T=800, P=10000000, N=1
DEGREES OF FREEDOM 0
Temperature 800.00 K ( 526.85 C), Pressure 1.000000E+07
Number of moles of components 1.00000E+00, Mass in grams 1.00000E+01
Total Gibbs energy -9.41189E+04, Enthalpy 2.05600E+04, Volume 6.65161E-04
Component Moles M-Fraction Activity Potential Ref.stat
A 1.0000E+00 1.0000E+00 7.1585E-07 -9.4119E+04 SER
GAS Status ENTERED Driving force 0.0000E+00
Moles 1.0000E+00, Mass 1.0000E+01, Volume fraction 1.0000E+00 Mole fractions:
A 1.00000E+00
Constitution:
A 1.00000E+00 A2 1.27812E-15
POLY: @@ Set volume to 1 m3
POLY: s-c v
... the command in full is SET_CONDITION
Value /6.651608E-04/: 1
POLY: s-c n
... the command in full is SET_CONDITION
Value /1/: none
POLY: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Normal POLY minimization, not global
Testing POLY result by global minimization procedure
Using already calculated grid
7 ITS, CPU TIME USED 0 SECONDS
POLY: s-c n
... the command in full is SET_CONDITION
Value /1503.395871/:
POLY: s-c p
... the command in full is SET_CONDITION
Value /10000000/: none
POLY: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Normal POLY minimization, not global
Testing POLY result by global minimization procedure
Using already calculated grid
6 ITS, CPU TIME USED 0 SECONDS
POLY: enter var ha=h;
... the command in full is ENTER_SYMBOL
POLY: enter var sa=s;
... the command in full is ENTER_SYMBOL
POLY: s-c s
... the command in full is SET_CONDITION
Value /215509.7923/: sa
POLY: s-c v=none
... the command in full is SET_CONDITION
POLY: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Normal POLY minimization, not global
Testing POLY result by global minimization procedure
Using already calculated grid
6 ITS, CPU TIME USED 0 SECONDS
POLY: show t,p,v,g,n,h,s
... the command in full is SHOW_VALUE
T=800
P=1E7
V=1.
G=-1.4149801E8
N=1503.3959
H=3.0909819E7
S=215509.79
POLY:Hit RETURN to continue
POLY:
POLY: save tcex39b y
... the command in full is SAVE_WORKSPACES
POLY: s-c s=272000
... the command in full is SET_CONDITION
POLY: s-a-v 1 s 270200 276200,,,
... the command in full is SET_AXIS_VARIABLE
POLY: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Normal POLY minimization, not global
Testing POLY result by global minimization procedure
Calculated 209 grid points in 0 s
53 ITS, CPU TIME USED 0 SECONDS
POLY: step normal
... the command in full is STEP_WITH_OPTIONS
No initial equilibrium, using default
Step will start from axis value 272000.
...OK
Phase Region from 272000. for:
GAS
Global test at 2.73200E+05 .... OK
Global test at 2.74700E+05 .... OK
Global test at 2.76200E+05 .... OK
Terminating at 276200.
Calculated 31 equilibria
Phase Region from 272000. for:
GAS
Global test at 2.70800E+05 .... OK
Terminating at 270200.
Calculated 15 equilibria
*** Buffer saved on file: c:\jenkins\workspace\dev_pipeline\generate_console_examples\examples\tcex39\tcex39b.POLY3
POLY: s-c s=276200
... the command in full is SET_CONDITION
POLY: s-c t=750
 ... the command in full is SET_CONDITION
POLY: s-a-v 1 t 400 800,,,,
... the command in full is SET_AXIS_VARIABLE
POLY: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Normal POLY minimization, not global
Testing POLY result by global minimization procedure
Calculated 209 grid points in 0 s
13 ITS, CPU TIME USED 0 SECONDS
POLY: step norm
... the command in full is STEP_WITH_OPTIONS
No initial equilibrium, using default
Step will start from axis value 750.000
...OK
Phase Region from 750.000 for:
GAS
Terminating at 800.000
Calculated 8 equilibria
Phase Region from 750.000 for:
GAS
Global test at 6.70000E+02 .... OK
Global test at 5.70000E+02 .... OK
Global test at 4.70000E+02 .... OK
Terminating at 400.000
Calculated 38 equilibria
*** Buffer saved on file: c:\jenkins\workspace\dev_pipeline\generate_console_examples\examples\tcex39\tcex39b.POLY3
POLY: s-c t=400
... the command in full is SET_CONDITION
POLY: s-c s=270250
... the command in full is SET_CONDITION
POLY: s-a-v 1 s 270200 276200,,,
... the command in full is SET_AXIS_VARIABLE
POLY: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Normal POLY minimization, not global
Testing POLY result by global minimization procedure
Calculated 209 grid points in 0 s
9 ITS, CPU TIME USED 0 SECONDS
POLY: step norm
... the command in full is STEP_WITH_OPTIONS
No initial equilibrium, using default
Step will start from axis value 270250.
...OK
Phase Region from 270250. for:
GAS
Global test at 2.71450E+05 .... OK
Global test at 2.72950E+05 .... OK
Global test at 2.74450E+05 .... OK
Global test at 2.75950E+05 .... OK
Terminating at 276200.
Calculated 43 equilibria
Phase Region from 270250. for:
GAS
Terminating at 270200.
Calculated 4 equilibria
*** Buffer saved on file: c:\jenkins\workspace\dev_pipeline\generate_console_examples\examples\tcex39\tcex39b.POLY3
POLY: s-c s=270200
... the command in full is SET_CONDITION
POLY: s-c t=750
... the command in full is SET_CONDITION
POLY: s-a-v 1 t 400 800,,,
... the command in full is SET_AXIS_VARIABLE
POLY: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Normal POLY minimization, not global
Testing POLY result by global minimization procedure
Calculated 209 grid points in 0 s
24 ITS, CPU TIME USED 0 SECONDS
POLY: step norm
... the command in full is STEP_WITH_OPTIONS
No initial equilibrium, using default
Step will start from axis value 750.000
...OK
Phase Region from 750.000 for:
GAS
Terminating at 800.000
Calculated 8 equilibria
Phase Region from 750.000 for:
GAS
Global test at 6.70000E+02 .... OK
Global test at 5.70000E+02 .... OK
Global test at 4.70000E+02 .... OK
Terminating at 400.000
Calculated 38 equilibria
*** Buffer saved on file: c:\jenkins\workspace\dev_pipeline\generate_console_examples\examples\tcex39\tcex39b.POLY3
POLY:
POLY: post
POLY-3 POSTPROCESSOR VERSION 3.2
Setting automatic diagram axes
POST:
POST: s-d-a x v
... the command in full is SET_DIAGRAM_AXIS
POST: s-d-a y p
... the command in full is SET_DIAGRAM_AXIS
POST: set-title example 39c
POST:
POST: SET_EXP_FILE_FORMAT 5
POST: MAKE c:\jenkins\workspace\dev_pipeline\generate_console_examples/unite/distribution\macroResult.exp Y
... the command in full is MAKE_EXPERIMENTAL_DATAFI
POST: SET_EXP_FILE_FORMAT 10
POST:
POST: plot
... the command in full is PLOT_DIAGRAM
POST:
POST:Hit RETURN to continue
POST:
POST: s-d-a x s
... the command in full is SET_DIAGRAM_AXIS
POST: s-d-a y t
... the command in full is SET_DIAGRAM_AXIS
POST: s-s x n 269000 276100
... the command in full is SET_SCALING_STATUS
POST: s-s y n 0 1000
... the command in full is SET_SCALING_STATUS
POST: set-title example 39d
POST:
POST: SET_EXP_FILE_FORMAT 5
POST: MAKE c:\jenkins\workspace\dev_pipeline\generate_console_examples/unite/distribution\macroResult.exp Y
... the command in full is MAKE_EXPERIMENTAL_DATAFI
POST: SET_EXP_FILE_FORMAT 10
POST:
POST: plot
... the command in full is PLOT_DIAGRAM

POST:
POST:Hit RETURN to continue
POST:
POST: @@ The efficiency for high value of T1 temperature is almost
POST: @@ double compared with that one for low value of T1
POST: @@ temperature (compare plot examples 39b with example 39d).
POST:
POST: @@ Now we will calculate the Carnot cycle for some real systems.
POST: @@ The most well known engine is the steam engine.
POST:
POST: @@ The Carnot cycle for steam engine
POST:
POST: ba
... the command in full is BACK
POLY: go da
... the command in full is GOTO_MODULE
TDB_TCFE11: rej sys
... the command in full is REJECT
VA /- DEFINED
DICTRA_FCC_A1 REJECTED
REINITIATING GES .....
TDB_TCFE11: sw subdemo
... the command in full is SWITCH_DATABASE
Current database: Substance Demo Database v1.0
VA /- DEFINED
TDB_SUBDEMO: def-sp h2o1
... the command in full is DEFINE_SPECIES
 H2O1 DEFINED
TDB_SUBDEMO: l-sys
... the command in full is LIST_SYSTEM
ELEMENTS, SPECIES, PHASES OR CONSTITUENTS: /CONSTITUENT/: CONSTITUENTS
GAS:G :H2O1:
H2O1_L :H2O1:
TDB_SUBDEMO: get
... the command in full is GET_DATA
REINITIATING GES .....
ELEMENTS .....
SPECIES ......
PHASES .......
PARAMETERS ...
FUNCTIONS ....
Use the command LIST_REFERENCES to see the list of references for assessed data
-OK-
TDB_SUBDEMO: go p-3
... the command in full is GOTO_MODULE
POLY version 3.32
POLY: l-st
... the command in full is LIST_STATUS
Option /CPS/: CPS
*** STATUS FOR ALL COMPONENTS
COMPONENT STATUS REF. STATE T(K) P(Pa)
VA ENTERED SER
H ENTERED SER
O ENTERED SER
*** STATUS FOR ALL PHASES
PHASE STATUS DRIVING FORCE MOLES
H2O1_L ENTERED 0.000000E+00 0.000000E+00
GAS ENTERED 0.000000E+00 0.000000E+00
*** STATUS FOR ALL SPECIES
H ENTERED H2O1 ENTERED O ENTERED VA ENTERED
POLY: c-st p h2o_l=sus
... the command in full is CHANGE_STATUS
POLY: l-st
... the command in full is LIST_STATUS
Option /CPS/: CPS
*** STATUS FOR ALL COMPONENTS
COMPONENT STATUS REF. STATE T(K) P(Pa)
VA ENTERED SER
H ENTERED SER
O ENTERED SER
*** STATUS FOR ALL PHASES
PHASE STATUS DRIVING FORCE MOLES
GAS ENTERED 0.000000E+00 0.000000E+00
SUSPENDED PHASES:
H2O1_L
*** STATUS FOR ALL SPECIES
H ENTERED H2O1 ENTERED O ENTERED VA ENTERED
POLY: @@ The Carnot cycle will be calculated for T1=350 K and T2=450 K
POLY:
POLY: s-c t=380 p=1e5 n=100 ac(o)=1
... the command in full is SET_CONDITION
POLY: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Normal POLY minimization, not global
Testing POLY result by global minimization procedure
Calculated 1 grid points in 0 s
6 ITS, CPU TIME USED 1 SECONDS
POLY: l-e
... the command in full is LIST_EQUILIBRIUM
OUTPUT TO SCREEN OR FILE /SCREEN/:
Options /VXNS/: xn
Output from POLY-3, equilibrium = 1, label A0 , database: SUBDEMO
Conditions:
T=380, P=100000, N=100, AC(O)=1
DEGREES OF FREEDOM 0
Temperature 380.00 K ( 106.85 C), Pressure 1.000000E+05
Number of moles of components 1.00000E+02, Mass in grams 6.00493E+02
Total Gibbs energy -1.04643E+07, Enthalpy -7.96861E+06, Volume 1.05317E+00
Component Moles M-Fraction Activity Potential Ref.stat
H 6.6667E+01 6.6667E-01 2.6556E-22 -1.5697E+05 SER
O 3.3333E+01 3.3333E-01 1.0000E+00 0.0000E+00 SER
GAS Status ENTERED Driving force 0.0000E+00
Moles 1.0000E+02, Mass 6.0049E+02, Volume fraction 1.0000E+00 Mole fractions:
H 6.66667E-01 O 3.33333E-01
Constitution:
H2O1 1.00000E+00
POLY: s-c p=none
... the command in full is SET_CONDITION
POLY: s-c s
... the command in full is SET_CONDITION
Value /6567.729231/: 6100
POLY: s-c t=350
... the command in full is SET_CONDITION
POLY: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Normal POLY minimization, not global
Testing POLY result by global minimization procedure
Calculated 1 grid points in 0 s
11 ITS, CPU TIME USED 0 SECONDS
POLY: l-e,,,,
... the command in full is LIST_EQUILIBRIUM
Output from POLY-3, equilibrium = 1, label A0 , database: SUBDEMO
Conditions:
T=350, N=100, AC(O)=1, S=6100
DEGREES OF FREEDOM 0
Temperature 350.00 K ( 76.85 C), Pressure 3.863619E+05
Number of moles of components 1.00000E+02, Mass in grams 6.00493E+02
Total Gibbs energy -1.01376E+07, Enthalpy -8.00259E+06, Volume 2.51067E-01
Component Moles M-Fraction Activity Potential Ref.stat
H 6.6667E+01 6.6667E-01 2.0244E-23 -1.5206E+05 SER
O 3.3333E+01 3.3333E-01 1.0000E+00 0.0000E+00 SER
 GAS Status ENTERED Driving force 0.0000E+00
Moles 1.0000E+02, Mass 6.0049E+02, Volume fraction 1.0000E+00 Mole fractions:
H 6.66667E-01 O 3.33333E-01
Constitution:
H2O1 1.00000E+00
POLY: @@ step in S with t=350
POLY: s-a-v 1 s 6000 7000,,,,
... the command in full is SET_AXIS_VARIABLE
POLY: save tcex39c y
... the command in full is SAVE_WORKSPACES
POLY: step normal
... the command in full is STEP_WITH_OPTIONS
No initial equilibrium, using default
Step will start from axis value 6100.00
...OK
Phase Region from 6100.00 for:
GAS
Global test at 6.30000E+03 .... OK
Global test at 6.55000E+03 .... OK
Global test at 6.80000E+03 .... OK
Terminating at 7000.00
Calculated 39 equilibria
Phase Region from 6100.00 for:
GAS
Terminating at 6000.00
Calculated 7 equilibria
*** Buffer saved on file: c:\jenkins\workspace\dev_pipeline\generate_console_examples\examples\tcex39\tcex39c.POLY3
POLY:
POLY:
POLY: read,,,,
... the command in full is READ_WORKSPACES
POLY: s-c s=6000
... the command in full is SET_CONDITION
POLY: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Normal POLY minimization, not global
Testing POLY result by global minimization procedure
Calculated 1 grid points in 0 s
8 ITS, CPU TIME USED 0 SECONDS
POLY: @@ step in T with S=6000
POLY: s-a-v 1 t 350 450,,,
... the command in full is SET_AXIS_VARIABLE
POLY: step normal
... the command in full is STEP_WITH_OPTIONS
No initial equilibrium, using default
Step will start from axis value 350.000
...OK
Phase Region from 350.000 for:
GAS
Global test at 3.70000E+02 .... OK
Global test at 3.95000E+02 .... OK
Global test at 4.20000E+02 .... OK
Global test at 4.45000E+02 .... OK
Terminating at 450.000
Calculated 43 equilibria
*** Buffer saved on file: c:\jenkins\workspace\dev_pipeline\generate_console_examples\examples\tcex39\tcex39c.POLY3
POLY:
POLY: read,,,,
... the command in full is READ_WORKSPACES
POLY: s-c t=450
... the command in full is SET_CONDITION
POLY: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Normal POLY minimization, not global
Testing POLY result by global minimization procedure
Calculated 1 grid points in 0 s
9 ITS, CPU TIME USED 1 SECONDS
POLY: @@ Step in S with t=450
POLY: s-a-v 1 s 6000 7000,,,,
... the command in full is SET_AXIS_VARIABLE
POLY: step norm
... the command in full is STEP_WITH_OPTIONS
No initial equilibrium, using default
Step will start from axis value 6100.00
...OK
Phase Region from 6100.00 for:
GAS
Global test at 6.30000E+03 .... OK
Global test at 6.55000E+03 .... OK
Global test at 6.80000E+03 .... OK
Terminating at 7000.00
Calculated 39 equilibria
Phase Region from 6100.00 for:
GAS
Terminating at 6000.00
Calculated 7 equilibria
*** Buffer saved on file: c:\jenkins\workspace\dev_pipeline\generate_console_examples\examples\tcex39\tcex39c.POLY3
POLY:
POLY: s-c s=7000
... the command in full is SET_CONDITION
POLY: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Normal POLY minimization, not global
Testing POLY result by global minimization procedure
Calculated 1 grid points in 0 s
41 ITS, CPU TIME USED 0 SECONDS
POLY: @@ Step in T with S=7000
POLY: s-a-v 1 t 350 450,,,
... the command in full is SET_AXIS_VARIABLE
POLY: step norm
... the command in full is STEP_WITH_OPTIONS
No initial equilibrium, using default
Step will start from axis value 450.000
...OK
Phase Region from 450.000 for:
GAS
Global test at 4.30000E+02 .... OK
Global test at 4.05000E+02 .... OK
 Global test at 3.80000E+02 .... OK
Global test at 3.55000E+02 .... OK
Terminating at 350.000
Calculated 43 equilibria
*** Buffer saved on file: c:\jenkins\workspace\dev_pipeline\generate_console_examples\examples\tcex39\tcex39c.POLY3
POLY:
POLY: post
POLY-3 POSTPROCESSOR VERSION 3.2
Setting automatic diagram axes
POST: s-p-f ##1,,,,,,,,
... the command in full is SET_PLOT_FORMAT
CURRENT DEVICE: TC-UNITE Driver
POST:
POST: s-d-a x v
... the command in full is SET_DIAGRAM_AXIS
POST: s-d-a y p
... the command in full is SET_DIAGRAM_AXIS
POST: set-title example 39e
POST:
POST: SET_EXP_FILE_FORMAT 5
POST: MAKE c:\jenkins\workspace\dev_pipeline\generate_console_examples/unite/distribution\macroResult.exp Y
... the command in full is MAKE_EXPERIMENTAL_DATAFI
POST: SET_EXP_FILE_FORMAT 10
POST:
POST: plot
... the command in full is PLOT_DIAGRAM

POST:
POST:Hit RETURN to continue
POST:
POST: s-a-ty y log
... the command in full is SET_AXIS_TYPE
POST: s-lab b
... the command in full is SET_LABEL_CURVE_OPTION
POST: set-title example 39f
POST:
POST: SET_EXP_FILE_FORMAT 5
POST: MAKE c:\jenkins\workspace\dev_pipeline\generate_console_examples/unite/distribution\macroResult.exp Y
... the command in full is MAKE_EXPERIMENTAL_DATAFI
POST: SET_EXP_FILE_FORMAT 10
POST:
POST: plot
... the command in full is PLOT_DIAGRAM

POST:
POST:Hit RETURN to continue
POST:
POST: @@ It is a bit difficult to distinguish from the calculated
POST: @@ diagram, example 39e, where the adiabatic expansion and
POST: @@ compresion start. Therefore it is good to plot temperature
POST: @@ on the same diagram.
POST:
POST: s-d-a z t
... the command in full is SET_DIAGRAM_AXIS
POST: s-lab none
... the command in full is SET_LABEL_CURVE_OPTION
POST: set-title example 39g
POST:
POST: SET_EXP_FILE_FORMAT 5
POST: MAKE c:\jenkins\workspace\dev_pipeline\generate_console_examples/unite/distribution\macroResult.exp Y
... the command in full is MAKE_EXPERIMENTAL_DATAFI
POST: SET_EXP_FILE_FORMAT 10
POST:
POST: plot
... the command in full is PLOT_DIAGRAM

POST:
POST:Hit RETURN to continue
POST:
POST: @@ With Thermo-Calc you can also calculate the Carnot cycle
POST: @@ for real systems and include phase transformations.
POST:
POST: @@ Trying a Carnot cycle for water - it shows the case with
POST: @@ H2O_liquid to gas phase transformation. In the calculations
POST: @@ the volume of the liquid water is ignored.
POST:
POST: ba
... the command in full is BACK
POLY: go da
... the command in full is GOTO_MODULE
TDB_SUBDEMO: rej sys
... the command in full is REJECT
VA /- DEFINED
REINITIATING GES .....
TDB_SUBDEMO: sw subdemo
... the command in full is SWITCH_DATABASE
TDB_SUBDEMO: def-sp h2o1
... the command in full is DEFINE_SPECIES
H2O1 DEFINED
TDB_SUBDEMO: l-sys
... the command in full is LIST_SYSTEM
ELEMENTS, SPECIES, PHASES OR CONSTITUENTS: /CONSTITUENTS/: CONSTITUENTS
GAS:G :H2O1:
H2O1_L :H2O1:
TDB_SUBDEMO: get
... the command in full is GET_DATA
REINITIATING GES .....
ELEMENTS .....
SPECIES ......
PHASES .......
PARAMETERS ...
FUNCTIONS ....
Use the command LIST_REFERENCES to see the list of references for assessed data
-OK-
TDB_SUBDEMO: @@ patch
TDB_SUBDEMO: go g-e-s
... the command in full is GOTO_MODULE
GIBBS ENERGY SYSTEM
GES6: li-st,,,,,
... the command in full is LIST_STATUS
GAS CONSTANT IN USER ENERGY UNITS: 8.31451000E+00
1 BAR IN USER PRESSURE UNITS: 1.00000000E+05
CURRENT VALUE OF TEMPERATURE (KELVIN): 298.15
CURRENT VALUE OF PRESSURE (PASCAL): 1.00000000E+05
CURRENT NUMBER OF ELEMENT 4
ELEMENT STABLE ELEMENT REFERENCE MASS H298-H0 S298
-1 /- ELECTRON_GAS 0.0000E+00 0.0000E+00 0.0000E+00 80000000
0 VA VACUUM 0.0000E+00 0.0000E+00 0.0000E+00 80000000
1 H 1/2_MOLE_H2(GAS) 1.0079E+00 4.2340E+03 6.5285E+01 08000000
2 O 1/2_MOLE_O2(GAS) 1.5999E+01 4.3410E+03 1.0252E+02 08000000
CURRENT NUMBER OF PHASE 2
PHASE STATUS SUBLATTICES
1 GAS 88200000 1
2 H2O1_L 82200000 1
 CURRENT NUMBER OF SPECIES 4
SPECIES STOICHIOMETRY
1 H 80800000 H
2 H2O1 00000000 H2O1
3 O 80800000 O
4 VA 81800000 VA
GES6: @@ patch
GES6: go p-3
... the command in full is GOTO_MODULE
POLY version 3.32
POLY: l-st
... the command in full is LIST_STATUS
Option /CPS/: CPS
*** STATUS FOR ALL COMPONENTS
COMPONENT STATUS REF. STATE T(K) P(Pa)
VA ENTERED SER
H ENTERED SER
O ENTERED SER
*** STATUS FOR ALL PHASES
PHASE STATUS DRIVING FORCE MOLES
H2O1_L ENTERED 0.000000E+00 0.000000E+00
GAS ENTERED 0.000000E+00 0.000000E+00
*** STATUS FOR ALL SPECIES
H ENTERED H2O1 ENTERED O ENTERED VA ENTERED
POLY: c-st p h2o_l=e 0
... the command in full is CHANGE_STATUS
POLY: l-st
... the command in full is LIST_STATUS
Option /CPS/: CPS
*** STATUS FOR ALL COMPONENTS
COMPONENT STATUS REF. STATE T(K) P(Pa)
VA ENTERED SER
H ENTERED SER
O ENTERED SER
*** STATUS FOR ALL PHASES
PHASE STATUS DRIVING FORCE MOLES
H2O1_L ENTERED 0.000000E+00 0.000000E+00
GAS ENTERED 0.000000E+00 0.000000E+00
*** STATUS FOR ALL SPECIES
H ENTERED H2O1 ENTERED O ENTERED VA ENTERED
POLY: s-c t=380 p=1e5 n=100 ac(o)=1
... the command in full is SET_CONDITION
POLY: l-c
... the command in full is LIST_CONDITIONS
T=380, P=100000, N=100, AC(O)=1
DEGREES OF FREEDOM 0
POLY: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Normal POLY minimization, not global
Testing POLY result by global minimization procedure
Calculated 2 grid points in 0 s
6 ITS, CPU TIME USED 1 SECONDS
POLY: l-e
... the command in full is LIST_EQUILIBRIUM
OUTPUT TO SCREEN OR FILE /SCREEN/:
Options /VXNS/: xn
Output from POLY-3, equilibrium = 1, label A0 , database: SUBDEMO
Conditions:
T=380, P=100000, N=100, AC(O)=1
DEGREES OF FREEDOM 0
Temperature 380.00 K ( 106.85 C), Pressure 1.000000E+05
Number of moles of components 1.00000E+02, Mass in grams 6.00493E+02
Total Gibbs energy -1.04643E+07, Enthalpy -7.96861E+06, Volume 1.05317E+00
Component Moles M-Fraction Activity Potential Ref.stat
H 6.6667E+01 6.6667E-01 2.6556E-22 -1.5697E+05 SER
O 3.3333E+01 3.3333E-01 1.0000E+00 0.0000E+00 SER
GAS Status ENTERED Driving force 0.0000E+00
Moles 1.0000E+02, Mass 6.0049E+02, Volume fraction 1.0000E+00 Mole fractions:
H 6.66667E-01 O 3.33333E-01
Constitution:
H2O1 1.00000E+00
POLY: s-c p=none
... the command in full is SET_CONDITION
POLY: s-c s
... the command in full is SET_CONDITION
Value /6567.729231/: 6100
POLY: s-c t=350
... the command in full is SET_CONDITION
POLY: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Normal POLY minimization, not global
Testing POLY result by global minimization procedure
Calculated 2 grid points in 0 s
36 ITS, CPU TIME USED 0 SECONDS
POLY: l-e,,,,
... the command in full is LIST_EQUILIBRIUM
Output from POLY-3, equilibrium = 1, label A0 , database: SUBDEMO
Conditions:
T=350, N=100, AC(O)=1, S=6100
DEGREES OF FREEDOM 0
Temperature 350.00 K ( 76.85 C), Pressure 4.130269E+04
Number of moles of components 1.00000E+02, Mass in grams 6.00493E+02
Total Gibbs energy -1.03545E+07, Enthalpy -8.21947E+06, Volume 1.98337E+00
Component Moles M-Fraction Activity Potential Ref.stat
H 6.6667E+01 6.6667E-01 6.6188E-24 -1.5532E+05 SER
O 3.3333E+01 3.3333E-01 1.0000E+00 0.0000E+00 SER
GAS Status ENTERED Driving force 0.0000E+00
Moles 8.4450E+01, Mass 5.0711E+02, Volume fraction 1.0000E+00 Mole fractions:
H 6.66667E-01 O 3.33333E-01
Constitution:
H2O1 1.00000E+00
H2O1_L Status ENTERED Driving force 0.0000E+00
 Moles 1.5550E+01, Mass 9.3379E+01, Volume fraction 0.0000E+00 Mole fractions:
H 6.66667E-01 O 3.33333E-01
Constitution:
H2O1 1.00000E+00
POLY: @@ step in S with t=350
POLY: s-a-v 1 s 6000 7000,,,,
... the command in full is SET_AXIS_VARIABLE
POLY: save tcex39d y
... the command in full is SAVE_WORKSPACES
POLY: step normal
... the command in full is STEP_WITH_OPTIONS
No initial equilibrium, using default
Step will start from axis value 6100.00
...OK
Phase Region from 6100.00 for:
GAS
H2O1_L
Global test at 6.30000E+03 .... OK
Global test at 6.55000E+03 .... OK
Global check of removing phase at 6.71967E+03
Calculated 27 equilibria
Phase Region from 6719.67 for:
GAS
Global test at 6.90000E+03 .... OK
Terminating at 7000.00
Calculated 15 equilibria
Phase Region from 6100.00 for:
GAS
H2O1_L
Terminating at 6000.00
Calculated 7 equilibria
*** Buffer saved on file: c:\jenkins\workspace\dev_pipeline\generate_console_examples\examples\tcex39\tcex39d.POLY3
POLY:
POLY: read,,,,
... the command in full is READ_WORKSPACES
POLY: s-c s=6000
... the command in full is SET_CONDITION
POLY: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Normal POLY minimization, not global
Testing POLY result by global minimization procedure
Calculated 2 grid points in 0 s
6 ITS, CPU TIME USED 0 SECONDS
POLY: @@ step in T with S=6000
POLY: s-a-v 1 t 350 450,,,
... the command in full is SET_AXIS_VARIABLE
POLY: step normal
... the command in full is STEP_WITH_OPTIONS
No initial equilibrium, using default
Step will start from axis value 350.000
...OK
Phase Region from 350.000 for:
GAS
H2O1_L
Global test at 3.70000E+02 .... OK
Global test at 3.95000E+02 .... OK
Global test at 4.20000E+02 .... OK
Global test at 4.45000E+02 .... OK
Terminating at 450.000
Calculated 43 equilibria
*** Buffer saved on file: c:\jenkins\workspace\dev_pipeline\generate_console_examples\examples\tcex39\tcex39d.POLY3
POLY:
POLY: read,,,,
... the command in full is READ_WORKSPACES
POLY: s-c t=450
... the command in full is SET_CONDITION
POLY: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Normal POLY minimization, not global
Testing POLY result by global minimization procedure
Calculated 2 grid points in 0 s
12 ITS, CPU TIME USED 0 SECONDS
POLY: @@ Step in S with t=450
POLY: @@
POLY: s-a-v 1 s 6000 7000,,,,
... the command in full is SET_AXIS_VARIABLE
POLY: step norm
... the command in full is STEP_WITH_OPTIONS
No initial equilibrium, using default
Step will start from axis value 6100.00
...OK
Phase Region from 6100.00 for:
GAS
H2O1_L
Global check of removing phase at 6.16203E+03
Calculated 5 equilibria
Phase Region from 6162.03 for:
GAS
Global test at 6.35000E+03 .... OK
Global test at 6.60000E+03 .... OK
Global test at 6.85000E+03 .... OK
Terminating at 7000.00
Calculated 37 equilibria
Phase Region from 6100.00 for:
GAS
H2O1_L
Terminating at 6000.00
Calculated 7 equilibria
*** Buffer saved on file: c:\jenkins\workspace\dev_pipeline\generate_console_examples\examples\tcex39\tcex39d.POLY3
POLY:
POLY: s-c s=7000
... the command in full is SET_CONDITION
POLY: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Normal POLY minimization, not global
Testing POLY result by global minimization procedure
Calculated 2 grid points in 0 s
40 ITS, CPU TIME USED 0 SECONDS
POLY: @@ Step in T with S=7000
POLY: s-a-v 1 t 350 450,,,
... the command in full is SET_AXIS_VARIABLE
POLY: step norm
... the command in full is STEP_WITH_OPTIONS
No initial equilibrium, using default
Step will start from axis value 450.000
...OK
Phase Region from 450.000 for:
GAS
Global test at 4.30000E+02 .... OK
Global test at 4.05000E+02 .... OK
Global test at 3.80000E+02 .... OK
Global test at 3.55000E+02 .... OK
Terminating at 350.000
Calculated 43 equilibria
*** Buffer saved on file: c:\jenkins\workspace\dev_pipeline\generate_console_examples\examples\tcex39\tcex39d.POLY3
POLY:
POLY: post
POLY-3 POSTPROCESSOR VERSION 3.2
Setting automatic diagram axes
POST: @@ The cycle shows the constant pressure at phase transformation.
POST: s-p-f ##1,,,,,,,,,
... the command in full is SET_PLOT_FORMAT
CURRENT DEVICE: TC-UNITE Driver
POST:
POST: @@ To get a better understanding of this process it is possible
POST: @@ to plot the cycle using any set of thermodynamic state
POST: @@ variables. From the pressure-volume-temperature diagram,
POST: @@ example 39g, youcan see the temperature variation on the
POST: @@ two adiabatical stages of the Carnot cycle.
POST: @@ The cycle shows the constant pressure at phase
POST: @@ transformation.
POST:
POST: s-d-a x v
... the command in full is SET_DIAGRAM_AXIS
POST: s-d-a y p
... the command in full is SET_DIAGRAM_AXIS
POST: set-title example 39h
POST:
POST: SET_EXP_FILE_FORMAT 5
POST: MAKE c:\jenkins\workspace\dev_pipeline\generate_console_examples/unite/distribution\macroResult.exp Y
... the command in full is MAKE_EXPERIMENTAL_DATAFI
POST: SET_EXP_FILE_FORMAT 10
POST:
POST: plot
... the command in full is PLOT_DIAGRAM

POST:
POST:Hit RETURN to continue
POST:
POST: s-a-ty y log
... the command in full is SET_AXIS_TYPE
POST: s-lab b
... the command in full is SET_LABEL_CURVE_OPTION
POST: s-tit example 39i
... the command in full is SET_TITLE
POST:
POST: SET_EXP_FILE_FORMAT 5
POST: MAKE c:\jenkins\workspace\dev_pipeline\generate_console_examples/unite/distribution\macroResult.exp Y
... the command in full is MAKE_EXPERIMENTAL_DATAFI
POST: SET_EXP_FILE_FORMAT 10
POST:
POST: plot
... the command in full is PLOT_DIAGRAM
POST:
POST:Hit RETURN to continue
POST:
POST: s-d-a z t
... the command in full is SET_DIAGRAM_AXIS
POST: s-lab none
... the command in full is SET_LABEL_CURVE_OPTION
POST: set-title example 39j
POST:
POST: SET_EXP_FILE_FORMAT 5
POST: MAKE c:\jenkins\workspace\dev_pipeline\generate_console_examples/unite/distribution\macroResult.exp Y
... the command in full is MAKE_EXPERIMENTAL_DATAFI
POST: SET_EXP_FILE_FORMAT 10
POST:
POST: plot
... the command in full is PLOT_DIAGRAM

POST:
POST:Hit RETURN to continue
POST:
POST: @@ Another interesting aspect is it plots the amount of phases
POST: @@ versus volume. You can get information about both the kind
POST: @@ and amount of phases that fill up a certain volume.
POST:
POST: s-d-a z none
... the command in full is SET_DIAGRAM_AXIS
POST: s-d-a y np(*),,,
... the command in full is SET_DIAGRAM_AXIS
POST: s-a-ty y,,,
... the command in full is SET_AXIS_TYPE
POST: s-lab b
... the command in full is SET_LABEL_CURVE_OPTION
POST: set-title example 39k
POST:
POST: SET_EXP_FILE_FORMAT 5
POST: MAKE c:\jenkins\workspace\dev_pipeline\generate_console_examples/unite/distribution\macroResult.exp Y
... the command in full is MAKE_EXPERIMENTAL_DATAFI
POST: SET_EXP_FILE_FORMAT 10
POST:
POST: plot
... the command in full is PLOT_DIAGRAM
POST:
POST:Hit RETURN to continue
POST:
POST: @@ The next plot shows the amount of phases versus pressure. It
POST: @@ gives important information on the phase transformation
POST: @@ pressure and on the ratio between the two phases in
POST: @@ equilibrium at a certain pressure.
POST:
POST: s-d-a x p
... the command in full is SET_DIAGRAM_AXIS
POST: set-title example 39l
POST:
POST: SET_EXP_FILE_FORMAT 5
POST: MAKE c:\jenkins\workspace\dev_pipeline\generate_console_examples/unite/distribution\macroResult.exp Y
... the command in full is MAKE_EXPERIMENTAL_DATAFI
POST: SET_EXP_FILE_FORMAT 10
POST:
POST: plot
... the command in full is PLOT_DIAGRAM

POST:
POST:Hit RETURN to continue
POST:
POST: @@ By ploting the amount of phases versus temperature,
POST: @@ example 39k, it is possible to know the phase transformation
POST: @@ temperature and the ratio between the two phases in
POST: @@ equilibrium at a certain temperature.
POST:
POST: s-d-a x t
... the command in full is SET_DIAGRAM_AXIS
POST: set-title example 39m
POST:
POST: SET_EXP_FILE_FORMAT 5
POST: MAKE c:\jenkins\workspace\dev_pipeline\generate_console_examples/unite/distribution\macroResult.exp Y
... the command in full is MAKE_EXPERIMENTAL_DATAFI
POST: SET_EXP_FILE_FORMAT 10
POST:
POST: plot
... the command in full is PLOT_DIAGRAM
POST:
POST:Hit RETURN to continue
POST:
POST: @@ The enthalpy and Gibbs energy for the Carnot cycle could
POST: @@ also be ploted using the same calculation but a different
POST: @@ set for diagram axis. Note the important drop of the
POST: @@ enthalpy at the phase transformation point, example 39L.
POST:
POST: s-lab none
... the command in full is SET_LABEL_CURVE_OPTION
POST: s-d-a x v
... the command in full is SET_DIAGRAM_AXIS
POST: s-d-a y h
... the command in full is SET_DIAGRAM_AXIS
POST: s-d-a z t
... the command in full is SET_DIAGRAM_AXIS
POST: set-title example 39n
POST:
POST: SET_EXP_FILE_FORMAT 5
POST: MAKE c:\jenkins\workspace\dev_pipeline\generate_console_examples/unite/distribution\macroResult.exp Y
... the command in full is MAKE_EXPERIMENTAL_DATAFI
POST: SET_EXP_FILE_FORMAT 10
POST:
POST: plot
... the command in full is PLOT_DIAGRAM

POST:
POST:Hit RETURN to continue
POST:
POST: s-d-a x v
... the command in full is SET_DIAGRAM_AXIS
POST: s-d-a y g
... the command in full is SET_DIAGRAM_AXIS
POST: set-title example 39o
POST:
POST: SET_EXP_FILE_FORMAT 5
POST: MAKE c:\jenkins\workspace\dev_pipeline\generate_console_examples/unite/distribution\macroResult.exp Y
... the command in full is MAKE_EXPERIMENTAL_DATAFI
POST: SET_EXP_FILE_FORMAT 10
POST:
POST: plot
... the command in full is PLOT_DIAGRAM
POST:
POST:Hit RETURN to continue
POST:
POST: set-inter
... the command in full is SET_INTERACTIVE_MODE
POST:
tcex40-TCEX40

SYS:About

Thermo-Calc / DICTRA is software package for calculation of phase diagrams,

simulation of phase transformation kinetics and much more.

Copyright Foundation for Computational Thermodynamics,

Stockholm, Sweden

Software running on Windows 64-bit wordlength

Compiler: unknown compiler
License library version: 9.7.0.0036
Linked: Tue Oct 15 12:24:46 2024

SYS:SYS:MACRO
SYS: @@ Working with the POURBAIX module.
SYS: go sys
SYS: set-echo
SYS:
SYS: set-log TCEX40.LOG
Heading: Part 1 - Pourbaix Diagram Calculations with the advanced POURBAIX module
SYS: set-ges 5
... the command in full is SET_GES_VERSION
SYS:
SYS: @@ Part 1 - Pourbaix Diagram Calculations with the advanced POURBAIX module
SYS:
SYS:
SYS: @@ Delete both for Windows and Linux to be able to run macro twice without stumbling on existing EXP file
SYS:
SYS: @@ TCEX40: Thermo-Calc (Console Mode) Standard Example No 40
SYS: @@ ==========================================================
SYS: @@ Copyright: Thermo-Calc Software AB, Stockholm, Sweden
SYS: @@ Developer: Dr. Pingfang Shi, Thermo-Calc Software AB
SYS: @@ Date: 2014-05-18 (revision)
SYS: @@ Text updated July 2021 (AJW)
SYS:
SYS: @@ ==========================================================
SYS: @@ Example description:
SYS: @@ ==========================================================
SYS: @@ TCEX40 is the first in a series of examples to demonstrate
SYS: @@ the POURBAIX module calculations and plotting.
SYS: @@ - Uses Option 1: Start a new Pourbaix diagram calculation
SYS: @@ - Part 1 of a 5 part example.
SYS: @@ - Note that example 40D is deprecated as of version 2022a.
SYS: @@ - Uses the TCS Public Aqueous Solution Database (PAQ2);
SYS: @@ - For the Fe-H2O-NaCl heterogeneous interaction system
SYS:
SYS: @@ The example automatically calculates and plots a Pourbaix
SYS: @@ diagram for 0.001 m Fe in a 0.1 m NaCl aqueous solution at
SYS: @@ 25 C and 1 bar. Other diagrams, along various phase
SYS: @@ boundaries for the same interactions resulting from the
SYS: @@ same Pourbaix module calculation, are also plotted.
SYS:
SYS: @@ ==========================================================
SYS: @@ Notes about the examples and the PAQ2 database:
SYS: @@ ==========================================================
SYS: @@ The so-called Pourbaix diagram is actually a phase diagram
SYS: @@ with independently-varied electropotential (Eh) and
SYS: @@ acidity (pH),for an heterogeneous interaction system at a
SYS: @@ certain bulk composition (that is by default always set as
SYS: @@ 1 kg of water solving a specified amount of metals and
SYS: @@ other solutes), under defined temperature and pressure
SYS: @@ conditions.
SYS:
SYS: @@ This example uses Option 1 followed by a choice of a
SYS: @@ single database, i.e., retrieving data from the PAQ2
SYS: @@ database. For this and other Thermo-Calc simulations,
SYS: @@ it can also be done with the TDB-GES-POLY-POST routine,
SYS: @@ which is used in example TCEX53.
SYS:
SYS: @@ The PAQ2 database is specially designed for Pourbaix
SYS: @@ diagram calculations (i.e., Eh-pH plots). It contains an
SYS: @@ AQUEOUS solution phase and REF_ELECTRODE phase (as a
SYS: @@ reference for electron in aqueous electrolyte systems),
SYS: @@ as well as some data for various solid phases (solution
SYS: @@ or stoichiometric) and a gaseous mixture phase.
SYS:
SYS: @@ A POLY3 file (POURBAIX.POLY3) is automatically saved at the
SYS: @@ end of the calculation. The POURBAIX.POLY3 file can be used
SYS: @@ with the other options and examples:
SYS: @@ Option 2: to plot other property diagrams of the calculated
SYS: @@ interaction system. See TCEX40B.
SYS: @@ Option 3: to make another Pourbaix calculation of the same
SYS: @@ chemical system but under different P-T-X
SYS: @@ conditions. See TCEX40C.
SYS:
SYS: @@ ** If you use the POLY3 file with the other examples it is
SYS: @@ important to make copies and rename these (for example
SYS: @@ TCEX40A.POLY3, TCEX40B.POLY3, etc.). This must be done
SYS: @@ outside of the Thermo-Calc software and after the TCEX40
SYS: @@ calculation and plotting is complete. This is so that the
SYS: @@ required POLY3 file structure is not lost.
SYS:
SYS: @@ ** A more advanced version of 40 and 40A can be found in
SYS: @@ TCEX40E, which also uses Option 1 but with multiple
SYS: @@ databases. However, licenses are required for three
SYS: @@ commercial Thermo-Calc databases. See the online help
SYS: @@ and the 40E macro text.
SYS: @@ ------------------------------------------------------------
SYS:
SYS: @@... Now, let's start using the advanced POURBAIX module:
SYS: @@
SYS: go pour
... the command in full is GOTO_MODULE
15:39:29,864 [Thread-0] INFO LicenseManager: Initializing user: [email protected]
15:39:29,876 [Thread-0] INFO LicenseController: Running License Spring in DEV environment.
15:39:30,982 [Thread-0] INFO LicenseManager: There is an activated standalone license for [email protected] for TC-
Application
15:39:30,983 [Thread-0] INFO StandaloneLicenseController: Checking out license for: Thermo-Calc
WELCOME TO THE POURBAIX MODULE
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
for Quick Calculations of Pourbaix Diagrams
===========================================
Pingfang Shi and Bo Sundman
Thermo-Calc Software AB
Norra Stationsgatan 93
SE-113 47 Stockholm, Sweden
(Version 7.0, Mar. 2014)
Need any instruction on the POURBAIX module? /N/: ?

IMPORTANT NOTES for Calculating a POURBAIX Diagram:

------------------------------------------------------------
1) The so-called Pourbaix diagram is actually a calculated
equilibrium phase diagram mapped and plotted with the
independently-varied electropotential (Eh, as defined
with regard to the standard hydrogen electrode as its
reference) and acidity (pH), that represents all the
equilibrated phase boundaries among aqueous solution,
gaseous mixture, and various primary and secondary
solids (modelled as either complex solution or simple
stoichiometric phases) in a certain multicomponent
heterogeneous interaction system, under a defined T-P
condition and a specific initial bulk composition
(which is, by default, always set as 1 kg of water
dissolving a specified amount of metals/alloys and
other acids/alkalines/salts).
2) One must have at least a database containing an AQUEOUS
solution phase (with thermodynamic data for water and
various aqueous solutes), that shall be selected from
TCAQ (PAQ) or AQS (PAQS) [which use the SIT Model or
the Complete Revised HKF Model, respectively] within
the Thermo-Calc database spectrum, or be chosen from
an appropriate USER-specified database (it must be in
the Thermo-Calc TDB format).
3) Due to the restrictions of aqueous solution model used
within Thermo-Calc, such a database must be designed
in the same format as in the default TCAQ (PAQ) or
AQS (PAQS) for AQUEOUS solution phase. Among others,
one should keep in mind the following regulations:
* The ELECTRON is defined as an special element (ZE)
and as the only constituent in its reference phase
REFERENCE_ELECTRODE (for determining the electro-
potential that is defined as Eh with the standard
hydrogen electrode as the reference), but it is
not defined as an aqueous species;
* The vacancy (VA) is unnecessary for AQUEOUS solution
phase and it should be avoided in the definition of
phase-constituents in the AQUEOUS phase;
* The AQUEOUS solution phase should always be defined
as a constitutional solution phase, implying that
all the aqueous solution species must be included
in a single site, rather than in two or multiple
sublattices.
4) Beside the AQUEOUS solution phase, there shall exist a
GAS mixture phase containing at least H2O1, O2 and H2;
and for multicomponent systems, normally there shall
also contain some solid (stoichiometric or solution)
phases. Of course, if desired, you could also choose
to calculate and generate a Pourbaix diagram without
considering the GAS mixture phase entirely; however,
such a plot is not really a complete Pourbaix diagram,
due to the fact that thermodynamically-stable phase
boundaries between the AQUEOUS solution phase and GAS
mixture phase will then not be calculated at all!
5) All the required thermodynamic data for calculations of
Pourbaix diagrams or other diagrams must be retrieved
either from one (Single) database which consists of
an AQUEOUS solution phase, a GASeous mixture phase,
a REF_ELECTRODE phase, and some SOLID phases (being
solutions and/or stoichiometric compounds; for primary
metals/alloys and for secondary products formed from
heterogeneous chemical/electrochemical interactions,
or from several (Multiple) databases that respectively
contain various solutions/compounds (as listed above).
Such databases suitable for calculations of aqueous-
bearing heterogeneous interaction systems can be those
default-prompted ones [i.e., in the Single-Database
case, the PAQ or PAQS; and in the Multiple-Database
case, the TCAQ or AQS as primarily-switched database,
plus the SSUBx as firstly-appended one and the SSOLx
as secondly-appended one if it is necessary; even more
databases can be appended). Of course, you could also
choose to append required data from other appropriate
databases (such as TCFE, TCSLD, TCNI/TTNi, TCAL/TTAl,
TCMG/TTMg, TTZr, TCMP, SLAG, etc.) for GASeous mixture
phase and for varous solid solution and stoichiometric
compound phases. Furthermore, an experienced user can
also utilize his/her own USER-specified databases in
various cases.
6) The current advanced POURBAIX-Module has been designed
and developed in an efficient and effective way that
it only requires the user to just answer some simple
and necessary questions, rather than to go through
basic modules (i.e., TDB, GES5, POLY3 and POST) and
type the ordinary command-lines. Beside the default
plotted Pourbaix diagram, it also allows the user to
easily and quickly plot many different properties of
the system, stable phases and aqueous species, varied
along the calculated phase boundaries for the same
defined heterogeneous interaction system. Moreover,
it permits the user to directly change some plotting
settings and manipulate all kinds of plotted diagrams.
7) The current advanced POURBAIX-Module has been extended
so that it is additionally able to directly perform a
normal STEPPING calculation (varied with a specified
independent variable) and to easily generate various
types of property diagrams, for the same heterogeneous
interaction system that has been defined in a previous
POURBAIX or TDB-GES5-PLOY3-POST calculation.
------------------------------------------------------------
Enforce a PAUSE after plotting when running a MACRO? /N/: ?

Whenever running a Thermo-Calc MACRO (TCM) file, you may

prefer to have a PAUSE after a specific diagram has been
plotted on SCREEN, for the multiple purposes of efficiently
and easily manipulating the plotted diagram directly on the
traditional TC-Graph window or Java-based TC-UNITE window,
such as:
* Printing it (of EMF/PS format) on connected printer(s);
* Converting it (of EMF format) to (PDF) graphical files;
* Saving it as an EMF graphical file;
* Dumping it as a PNG or BMP graphical file;
* Setting background colour for the current diagram
and for all the sequential plots;
* Setting default font/size for all the sequential plots;
* Changing plotting Layers for all the sequential plots.
If no PAUSE is enforced, the POURBAIX Module will be going
through all the sequential command-lines (answers) in the
same POURBAIX session or till the SET_INTERACTIVE_MODE line
in the MACRO file has been reached.
----------------------------------------------------------
** By Y(y), a PAUSE is always enforced after each diagram;
** By N(n), no PAUSE will be enforced at any point at all.
----------------------------------------------------------
Please then press <RETURN> at the PAUSE for continuation!
Enforce a PAUSE after plotting when running a MACRO? /N/: y

----------------------------------------------------------
| |
| 1. Start a completely new POURBAIX diagram calculation |
| 2. Open an old file & plot other property diagrams |
| 3. Open an old file & make another POURBAIX calculation |
| 4. Open an old file & make another STEPPING calculation |
| |
----------------------------------------------------------
Select option /1/: ?

One of the four options (1/2/3/4) should be entered here:

1 -- Make a completely new POURBAIX diagram calculation
and automatically plot a pH-Eh diagram.
i.e., define a new chemical system;
specify the T-P-X conditions;
calculate the initial equilibria;
perform the pH-Eh mapping calculation;
plot pH-Eh & various property diagrams.
2 -- Open an existing POLY3 file created by POURBAIX Module
(from a previous POURBAIX calculation Option 1 or 3
or a previous STEPPING calculation Option 4),
and just selectively plot other property diagrams.
i.e., open the old GES and POLY3 workspaces;
plot pH-Eh or various property diagrams.
3 -- Open an existing POLY3 file created by POURBAIX Module
and make another POURBAIX diagram calculation.
i.e., open the old GES and POLY3 workspaces;
adopt the defined chemical system;
modify the T-P-X conditions;
calculate the initial equilibria;
perform the pH-Eh mapping calculation;
plot pH-Eh & various property diagrams.
4 -- Open an existing POLY3 file created by POURBAIX Module
(from a previous POURBAIX calculation Option 1 or 3
or a previous STEPPING calculation Option 4),
and make a normal STEPPING calculation.
i.e., open the old GES and POLY3 workspaces;
adopt the defined chemical system;
specify one of the T-P-X conditions
as the stepping variable;
calculate the initial equilibria;
perform the stepping calculation;
plot various property diagrams.
Select option /1/: 1

1 -- Make a completely new POURBAIX diagram calculation

and automatically plot a pH-Eh diagram.
i.e., define a new chemical system;
specify the T-P-X conditions;
calculate the initial equilibria;
perform the pH-Eh mapping calculation;
plot pH-Eh & various property diagrams.
Consider the GAS phase in calculating a Pourbaix diagram? /Y/: ?

You may optionally choose to ignore the GAS mixture phase

on a calculated/plotted Pourbaix diagram. However, such a
plot is actually not a complete Pourbaix diagram, due to
that the thermodynamically-stable phase boundaries between
the AQUEOUS solution phase and GAS mixture phase will not
be calculated at all.
----------------------------------------------------------
** By Y(y), GAS mixture phase shall be always considered;
** By N(n), GAS mixture phase will be completely ignored.
----------------------------------------------------------
Consider the GAS phase in calculating a Pourbaix diagram? /Y/: Y

Use single database? /Y/: Y

Combined Database: /PAQ2/: PAQ2
THERMODYNAMIC DATABASE module
Database folder:
C:\jenkins\workspace\dev_pipeline\generate_console_examples\databases\data
Current database: Public Aqueous Solution (SIT) v2.5
H O ZE
VA DEFINED
 LIQUID:L REJECTED
GRAPHITE DIAMOND_A4 FC_ORTHORHOMBIC
MONOCLINIC REJECTED
CBCC_A12 CUB_A13 CHI_A12
FE4N FECN_CHI REJECTED
CEMENTITE M23C6 M7C3
M5C2 M3C2 KSI_CARBIDE
PI REJECTED
FE3C NI3C CR3C2
CR7C3 CR23C6 REJECTED
COCO3 FECO3 NAHCO3
NA2CO3_S1 NA2CO3_S2 NICO3
CRC6O6 REJECTED
CO3N CRN CR2N
FE2N NI3N REJECTED
NANO2_S1 NANO2_S2 NANO3
REJECTED
COCL2 CRCL2 CRCL3
FECL2 FECL3 NICL2
REJECTED
FECLO NACLO4_S1 NACLO4_S2
REJECTED

DEFINE A CHEMICAL SYSTEM AND ITS INITIAL BULK COMPOSITION:

=============================================================
Normally a POURBAIX diagram and related equilibrium property
in a heterogeneous interaction system are calculated under a
certain bulk composition which is usually 1 kg of water with
defined amounts of dissolving solute substances. The solutes
may either be completely dissolved into the aqueous solution,
or be partially dissolved and simultaneously form some solid
phases.
CHEMICAL SYSTEM (ELEMENTS):
Default defined elements (solvent H2O): H & O
and specially assigned ZE(electron) & VA(vacancy).
Prompt specified elements (solutes ELEM):
Fe Ni Co Cr C N S Na Cl
INITIAL BULK COMPOSITION:
Default defined composition (solvent): 1.0 kg of H2O
Prompt specified composition (solutes): x mole of ELEM
-------------------------------------------------------------
Notes: For accepting a default value, just RETURN at prompt;
For changing to a specific value, enter it at prompt.
=============================================================
IMPORTANT NOTE for Entering Solutes in Chemical Formulas:
First element letter in UPPER case, and second lower case!
such as NaCl CO2 CoCl3 Fe0.93S NaSO4-1 H2SO4
-------------------------------------------------------------
Mass of Water (weight) = 1 kg
First solute: Fe
Molality of Fe [mol/kg] /.001/: .001
Second solute: NaCl .1
Next solute:

-----------------------------------------------------------
Defined chemical system and initial bulk composition:
Note: Solutes have been split up into chemical elements
and their mole numbers. If confirmed, the POURBAIX
Module will, in further steps, count the initial
bulk composition in terms of chemical elements.
-----------------------------------------------------------
H2O 1.00000000 kg
ZE (specially assigned)
FE 0.1000000000E-02 mole
CL 0.1000000000E+00 mole
NA 0.1000000000E+00 mole
Confirm defined system and initial bulk composition? /Y/: Y

RETRIEVE THERMODYNAMIC DATA FROM THE DATABASE: PAQ2

H O ZE
VA DEFINED
LIQUID:L REJECTED
GRAPHITE DIAMOND_A4 FC_ORTHORHOMBIC
MONOCLINIC REJECTED
CBCC_A12 CUB_A13 CHI_A12
FE4N FECN_CHI REJECTED
CEMENTITE M23C6 M7C3
M5C2 M3C2 KSI_CARBIDE
PI REJECTED
FE3C NI3C CR3C2
CR7C3 CR23C6 REJECTED
COCO3 FECO3 NAHCO3
NA2CO3_S1 NA2CO3_S2 NICO3
CRC6O6 REJECTED
CO3N CRN CR2N
FE2N NI3N REJECTED
NANO2_S1 NANO2_S2 NANO3
REJECTED
COCL2 CRCL2 CRCL3
FECL2 FECL3 NICL2
REJECTED
FECLO NACLO4_S1 NACLO4_S2
REJECTED
REINITIATING GES .....
FE DEFINED
CL DEFINED
NA DEFINED
/- DEFINED

This database has following phases for the defined system

AQUEOUS:A REF_ELECTRODE GAS:G
FCC_A1 BCC_A2 HCP_A3
HALITE WUSTITE MAGNETITE
HEMATITE FE2O3_GAMMA FEO2H2
FEO3H3 FEOOH FE2O2O2H2
NAO2 NA2O_S1 NA2O_S2
NA2O_S3 NA2O2_S1 NA2O2_S2
 NAOH_S1 NAOH_S2 NA2FEO2
Reject phase(s) /NONE/: HCP_A3
HCP_A3 REJECTED
Reject phase(s) /NONE/: NONE
Restore phase(s): /NONE/: NONE

........................................................
The following phases are retained in this system:
AQUEOUS:A REF_ELECTRODE GAS:G
FCC_A1 BCC_A2 HALITE
WUSTITE MAGNETITE HEMATITE
FE2O3_GAMMA FEO2H2 FEO3H3
FEOOH FE2O2O2H2 NAO2
NA2O_S1 NA2O_S2 NA2O_S3
NA2O2_S1 NA2O2_S2 NAOH_S1
NAOH_S2 NA2FEO2
........................................................
OK? /Y/: Y
ELEMENTS .....
SPECIES ......
PHASES .......
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
PARAMETERS ...
FUNCTIONS ....
Use the command LIST_REFERENCES to see the list of references for assessed data
-OK-
Should any phase have a miscibility gap check? /N/: N

...... Reinitializing POLY3 workspaces ......

Enforce Global Minimization Technique in calculations? /N/: N

Save all functions, variables and tables in POLY3 file? /Y/: Y

Set numerical limits? /N/: N

SET CALCULATING PARAMETERS:

List of Default and Pre-defined Calculation Conditions:
--------------------------------------------------------------
Units: T in K, P in Pascal, B(H2O) in gram, N(ELEM) in mole
--------------------------------------------------------------
T=298.15, P=100000, B(H2O)=1000, N(H+1)=0, N(ZE)=0, N(CL)=0.1, N(FE)=1E-3,
N(NA)=0.1
DEGREES OF FREEDOM 0
Confirm defined conditions? /Y/: Y

Calculating start points; please be patient!

LIST THE FIRST DEFAULT STARTING EQUILIBRIUM POINT:

Output from POLY-3, equilibrium = 1, label A0 , database: PAQ2
Conditions:
T=298.15, P=100000, B(H2O)=1000, N(CL)=0.1, N(FE)=1E-3, N(NA)=0.1,
LNACR(H+1)=-16.11809565, MUR(ZE)=100
DEGREES OF FREEDOM 0
Temperature 298.15 K ( 25.00 C), Pressure 1.000000E+05
Number of moles of components 5.57094E+01, Mass in grams 1.00590E+03
Total Gibbs energy -1.70696E+07, Enthalpy -1.59069E+07, Volume 0.00000E+00
Component Moles M-Fraction Activity Potential Ref.stat
CL 1.0000E-01 1.7950E-03 1.4499E-30 -1.7032E+05 SER
FE 1.0000E-03 1.7950E-05 4.6321E-26 -1.4461E+05 SER
H+1 -3.0000E-03 -5.3851E-05 1.0000E-07 -3.9956E+04 SER
NA 1.0000E-01 1.7950E-03 1.7205E-50 -2.8406E+05 SER
H2O 5.5508E+01 9.9639E-01 9.9593E-01 -1.0110E+01 AQUEOUS
ZE 3.0000E-03 5.3851E-05 1.0412E+00 1.0000E+02 REF_ELEC
AQUEOUS Status ENTERED Driving force 0.0000E+00
Moles 5.5707E+01, Mass 1.0058E+03, Volume fraction 0.0000E+00 Mole fractions:
H2O 9.96410E-01 NA 1.79511E-03 FE 1.08146E-11
CL 1.79511E-03 ZE 2.03382E-11 H+1 -1.36468E-11
Constitution: SiteFraction Molality Activity log10Act
H2O 9.96410E-01 5.55084E+01 9.96012E-01 -0.0017
CL-1 1.79511E-03 1.00003E-01 7.76756E-02 -1.1097
NA+1 1.79511E-03 1.00003E-01 7.76756E-02 -1.1097
OH-1 2.31689E-09 1.29070E-07 1.00218E-07 -6.9991
H+1 2.30788E-09 1.28568E-07 1.00000E-07 -7.0000
FE+2 6.21477E-12 3.46215E-10 1.26203E-10 -9.8989
FEOH+1 4.59380E-12 2.55913E-10 1.99003E-10 -9.7011
O3 1.00000E-15 0.00000E+00 2.6033E-113 -112.5845
H2O2 1.00000E-15 0.00000E+00 3.63324E-46 -45.4397
HCLO 1.00000E-15 0.00000E+00 3.55905E-45 -44.4487
H2 1.00000E-15 0.00000E+00 5.46000E-18 -17.2628
HCLO2 1.00000E-15 0.00000E+00 1.38939E-87 -86.8572
FEOH+2 1.00000E-15 0.00000E+00 9.27035E-19 -18.0329
HO2-1 1.00000E-15 0.00000E+00 7.68880E-51 -50.1141
FEO3H3-1 1.00000E-15 0.00000E+00 1.69673E-51 -50.7704
FECL+2 1.00000E-15 0.00000E+00 3.39801E-23 -22.4688
FE2O2H2+4 1.00000E-15 0.00000E+00 3.71405E-35 -34.4302
FE+3 1.00000E-15 0.00000E+00 1.53892E-23 -22.8128
O2 1.00000E-15 0.00000E+00 2.54948E-58 -57.5935
CLO4-1 1.00000E-15 0.00000E+00 8.8489E-133 -132.0531
CLO3-1 1.00000E-15 0.00000E+00 1.5694E-105 -104.8043
CLO2-1 1.00000E-15 0.00000E+00 1.45414E-82 -81.8374
CLO2 1.00000E-15 0.00000E+00 1.6417E-100 -99.7847
CLO-1 1.00000E-15 0.00000E+00 7.71560E-46 -45.1126
CL2 1.00000E-15 0.00000E+00 5.82418E-50 -49.2348
Solution Properties: pH = 7.0000 Eh = 0.0010 V I = 0.1000
 pe = 0.0175 Ah = 0.1000 kJ m* = 0.2000
Aw = 0.9960 Os = 1.1089 pKw = 13.9973
At1= 1.0000E-15 At2= 1.2907E-07 (equiv_mol/kg_H2O)
HEMATITE Status ENTERED Driving force 0.0000E+00
Moles 2.5000E-03, Mass 7.9846E-02, Volume fraction 0.0000E+00 Mole fractions:
ZE 1.20000E+00 FE 4.00000E-01 NA 0.00000E+00
H2O 6.00000E-01 CL 0.00000E+00 H+1 -1.20000E+00
Constitution:
FE2O3 1.00000E+00
LIST THE DEFINED SYMBOLS:
DEFINED CONSTANTS
TSLIMIT0=99, AH2O=55.508435, WH2O=1.80152E-2, RNL=2.3025851, R=8.31451,
RNF=96485.309
DEFINED FUNCTIONS AND VARIABLES%
TC%=T-273.15
PBAR%=P*1E-05
PKB%=P*1E-08
RT%=R*T
EH=MUR(ZE)/RNF
PH=- LOG10(ACR(H+1,AQUEOUS)*AH2O )
YH2O=Y(AQUEOUS,H2O)
ACRH2O=ACR(H2O,AQUEOUS)
RCH2O=ACR(H2O,AQUEOUS)
MLH2O=AH2O
ACTW=ACRH2O
OSMC=-YH2O/ (1-YH2O )* LOG(ACRH2O )
TMI= (1-YH2O )*AH2O/YH2O
AHZE=MUR(ZE)/1000
PEZE=MUR(ZE)/ (RNL*RT )
AI1=ACR(CL-1,AQUEOUS)*AH2O
RC1=ACR(CL-1,AQUEOUS)*YH2O/Y(AQUEOUS,CL-1)
ML1=Y(AQUEOUS,CL-1)*AH2O/YH2O
AI2=ACR(CL2,AQUEOUS)*AH2O
RC2=ACR(CL2,AQUEOUS)*YH2O/Y(AQUEOUS,CL2)
ML2=Y(AQUEOUS,CL2)*AH2O/YH2O
AI3=ACR(CLO-1,AQUEOUS)*AH2O
RC3=ACR(CLO-1,AQUEOUS)*YH2O/Y(AQUEOUS,CLO-1)
ML3=Y(AQUEOUS,CLO-1)*AH2O/YH2O
AI4=ACR(CLO2,AQUEOUS)*AH2O
RC4=ACR(CLO2,AQUEOUS)*YH2O/Y(AQUEOUS,CLO2)
ML4=Y(AQUEOUS,CLO2)*AH2O/YH2O
AI5=ACR(CLO2-1,AQUEOUS)*AH2O
RC5=ACR(CLO2-1,AQUEOUS)*YH2O/Y(AQUEOUS,CLO2-1)
ML5=Y(AQUEOUS,CLO2-1)*AH2O/YH2O
AI6=ACR(CLO3-1,AQUEOUS)*AH2O
RC6=ACR(CLO3-1,AQUEOUS)*YH2O/Y(AQUEOUS,CLO3-1)
ML6=Y(AQUEOUS,CLO3-1)*AH2O/YH2O
AI7=ACR(CLO4-1,AQUEOUS)*AH2O
RC7=ACR(CLO4-1,AQUEOUS)*YH2O/Y(AQUEOUS,CLO4-1)
ML7=Y(AQUEOUS,CLO4-1)*AH2O/YH2O
AI8=ACR(FE+2,AQUEOUS)*AH2O
RC8=ACR(FE+2,AQUEOUS)*YH2O/Y(AQUEOUS,FE+2)
ML8=Y(AQUEOUS,FE+2)*AH2O/YH2O
AI9=ACR(FE+3,AQUEOUS)*AH2O
RC9=ACR(FE+3,AQUEOUS)*YH2O/Y(AQUEOUS,FE+3)
ML9=Y(AQUEOUS,FE+3)*AH2O/YH2O
AI10=ACR(FE2O2H2+4,AQUEOUS)*AH2O
RC10=ACR(FE2O2H2+4,AQUEOUS)*YH2O/Y(AQUEOUS,FE2O2H2+4)
ML10=Y(AQUEOUS,FE2O2H2+4)*AH2O/YH2O
AI11=ACR(FECL+2,AQUEOUS)*AH2O
RC11=ACR(FECL+2,AQUEOUS)*YH2O/Y(AQUEOUS,FECL+2)
ML11=Y(AQUEOUS,FECL+2)*AH2O/YH2O
AI12=ACR(FEO3H3-1,AQUEOUS)*AH2O
RC12=ACR(FEO3H3-1,AQUEOUS)*YH2O/Y(AQUEOUS,FEO3H3-1)
ML12=Y(AQUEOUS,FEO3H3-1)*AH2O/YH2O
AI13=ACR(FEOH+1,AQUEOUS)*AH2O
RC13=ACR(FEOH+1,AQUEOUS)*YH2O/Y(AQUEOUS,FEOH+1)
ML13=Y(AQUEOUS,FEOH+1)*AH2O/YH2O
AI14=ACR(FEOH+2,AQUEOUS)*AH2O
RC14=ACR(FEOH+2,AQUEOUS)*YH2O/Y(AQUEOUS,FEOH+2)
ML14=Y(AQUEOUS,FEOH+2)*AH2O/YH2O
AI15=ACR(H+1,AQUEOUS)*AH2O
RC15=ACR(H+1,AQUEOUS)*YH2O/Y(AQUEOUS,H+1)
ML15=Y(AQUEOUS,H+1)*AH2O/YH2O
AI16=ACR(H2,AQUEOUS)*AH2O
RC16=ACR(H2,AQUEOUS)*YH2O/Y(AQUEOUS,H2)
ML16=Y(AQUEOUS,H2)*AH2O/YH2O
AI17=ACR(H2O,AQUEOUS)
RC17=ACR(H2O,AQUEOUS)/Y(AQUEOUS,H2O)
ML17=Y(AQUEOUS,H2O)*AH2O/YH2O
AI18=ACR(H2O2,AQUEOUS)*AH2O
RC18=ACR(H2O2,AQUEOUS)*YH2O/Y(AQUEOUS,H2O2)
ML18=Y(AQUEOUS,H2O2)*AH2O/YH2O
AI19=ACR(HCLO,AQUEOUS)*AH2O
RC19=ACR(HCLO,AQUEOUS)*YH2O/Y(AQUEOUS,HCLO)
ML19=Y(AQUEOUS,HCLO)*AH2O/YH2O
AI20=ACR(HCLO2,AQUEOUS)*AH2O
RC20=ACR(HCLO2,AQUEOUS)*YH2O/Y(AQUEOUS,HCLO2)
ML20=Y(AQUEOUS,HCLO2)*AH2O/YH2O
AI21=ACR(HO2-1,AQUEOUS)*AH2O
RC21=ACR(HO2-1,AQUEOUS)*YH2O/Y(AQUEOUS,HO2-1)
ML21=Y(AQUEOUS,HO2-1)*AH2O/YH2O
AI22=ACR(NA+1,AQUEOUS)*AH2O
RC22=ACR(NA+1,AQUEOUS)*YH2O/Y(AQUEOUS,NA+1)
ML22=Y(AQUEOUS,NA+1)*AH2O/YH2O
AI23=ACR(O2,AQUEOUS)*AH2O
RC23=ACR(O2,AQUEOUS)*YH2O/Y(AQUEOUS,O2)
ML23=Y(AQUEOUS,O2)*AH2O/YH2O
AI24=ACR(O3,AQUEOUS)*AH2O
RC24=ACR(O3,AQUEOUS)*YH2O/Y(AQUEOUS,O3)
ML24=Y(AQUEOUS,O3)*AH2O/YH2O
AI25=ACR(OH-1,AQUEOUS)*AH2O
RC25=ACR(OH-1,AQUEOUS)*YH2O/Y(AQUEOUS,OH-1)
ML25=Y(AQUEOUS,OH-1)*AH2O/YH2O
IS1=.5*ML1+.5*ML3+.5*ML5
IS2=.5*ML6+.5*ML7+.5*ML8*2**2
IS3=.5*ML9*3**2+.5*ML10*4**2+.5*ML11*2**2
IS4=.5*ML12+.5*ML13+.5*ML14*2**2
IS5=.5*ML15+.5*ML21+.5*ML22
ISTR=1*IS1+1*IS2+1*IS3+1*IS4+1*IS5
RLOGH= LOG10(ACR(H+1,AQUEOUS)*AH2O )
RLOGOH= LOG10(ACR(OH-1,AQUEOUS)*AH2O )
RLOGH2O= LOG10(ACRH2O )
DEFINED TABLES
 GPT=T, P, PH, EH, ISTR
SFT=Y(AQUEOUS,CL-1), Y(AQUEOUS,CL2), Y(AQUEOUS,CLO-1), Y(AQUEOUS,CLO2),
Y(AQUEOUS,CLO2-1), Y(AQUEOUS,CLO3-1), Y(AQUEOUS,CLO4-1),
Y(AQUEOUS,FE+2), Y(AQUEOUS,FE+3), Y(AQUEOUS,FE2O2H2+4),
Y(AQUEOUS,FECL+2), Y(AQUEOUS,FEO3H3-1), Y(AQUEOUS,FEOH+1),
Y(AQUEOUS,FEOH+2), Y(AQUEOUS,H+1), Y(AQUEOUS,H2), Y(AQUEOUS,H2O),
Y(AQUEOUS,H2O2), Y(AQUEOUS,HCLO), Y(AQUEOUS,HCLO2), Y(AQUEOUS,HO2-1),
Y(AQUEOUS,NA+1), Y(AQUEOUS,O2), Y(AQUEOUS,O3), Y(AQUEOUS,OH-1), PH, EH
AYT=AC(CL-1,AQUEOUS), AC(CL2,AQUEOUS), AC(CLO-1,AQUEOUS),
AC(CLO2,AQUEOUS), AC(CLO2-1,AQUEOUS), AC(CLO3-1,AQUEOUS),
AC(CLO4-1,AQUEOUS), AC(FE+2,AQUEOUS), AC(FE+3,AQUEOUS),
AC(FE2O2H2+4,AQUEOUS), AC(FECL+2,AQUEOUS), AC(FEO3H3-1,AQUEOUS),
AC(FEOH+1,AQUEOUS), AC(FEOH+2,AQUEOUS), AC(H+1,AQUEOUS),
AC(H2,AQUEOUS), AC(H2O,AQUEOUS), AC(H2O2,AQUEOUS), AC(HCLO,AQUEOUS),
AC(HCLO2,AQUEOUS), AC(HO2-1,AQUEOUS), AC(NA+1,AQUEOUS), AC(O2,AQUEOUS),
AC(O3,AQUEOUS), AC(OH-1,AQUEOUS), PH, EH
ART=ACR(CL-1,AQUEOUS), ACR(CL2,AQUEOUS), ACR(CLO-1,AQUEOUS),
ACR(CLO2,AQUEOUS), ACR(CLO2-1,AQUEOUS), ACR(CLO3-1,AQUEOUS),
ACR(CLO4-1,AQUEOUS), ACR(FE+2,AQUEOUS), ACR(FE+3,AQUEOUS),
ACR(FE2O2H2+4,AQUEOUS), ACR(FECL+2,AQUEOUS), ACR(FEO3H3-1,AQUEOUS),
ACR(FEOH+1,AQUEOUS), ACR(FEOH+2,AQUEOUS), ACR(H+1,AQUEOUS),
ACR(H2,AQUEOUS), ACR(H2O,AQUEOUS), ACR(H2O2,AQUEOUS),
ACR(HCLO,AQUEOUS), ACR(HCLO2,AQUEOUS), ACR(HO2-1,AQUEOUS),
ACR(NA+1,AQUEOUS), ACR(O2,AQUEOUS), ACR(O3,AQUEOUS), ACR(OH-1,AQUEOUS),
PH, EH
AIT=AI1, AI2, AI3, AI4, AI5, AI6, AI7, AI8, AI9, AI10, AI11, AI12, AI13,
AI14, AI15, AI16, AI17, AI18, AI19, AI20, AI21, AI22, AI23, AI24, AI25,
PH, EH
RCT=RC1, RC2, RC3, RC4, RC5, RC6, RC7, RC8, RC9, RC10, RC11, RC12, RC13,
RC14, RC15, RC16, RC17, RC18, RC19, RC20, RC21, RC22, RC23, RC24, RC25,
PH, EH
MLT=ML1, ML2, ML3, ML4, ML5, ML6, ML7, ML8, ML9, ML10, ML11, ML12, ML13,
ML14, ML15, ML16, ML18, ML19, ML20, ML21, ML22, ML23, ML24, ML25, ISTR,
PH, EH
IMPORTANT FACTS:
The default definitions of the Eh and pH quantities in the
advanced POURBAIX-Module (and in the ordinary TDB-GES-POLY
calculation routines) should ALWAYS be as below:
Eh = MUR(ZE)/RNF
pH = -log10[AI(H+1,AQUEOUS)]
= -log10[ACR(H+1,AQUEOUS)*AH2O]
where RNF is the Faraday constant (96485.309 C/mol),
and AH2O is the molecular weight of H2O (55.508435 g).
MUR(ZE) is the electrochemical potential (ECP; in the
unit of J/mol; w.r.t. the standard hydrogen electrode).
ACR(H+1,AQUEOUS) is the site-fraction-based activity of
the H+1 aqueous species in AQUEOUS solution phase, but
AI(H+1,AQUEOUS) [that equals ACR(H+1,AQUEOUS)*AH2O] is
the molality-based activity of the H+1 aqueous species
that should be used for defining the pH quantity.
Within an aqueous-bearing heterogeneous interaction system,
the fundamental system-components must be H2O, H+1 and ZE,
which are corresponding to the basic elements O & H and
the hypothetical electron (ZE) in the aqueous solution
phase. For the additional chemical elements in the system,
their corresponding system-components shall be defined as
in their element forms (such as Fe, Cr, Mn, Ni, Na, Cl, S)
or (for some) in their molecular forms (e.g., NaCl, H2S).
The reference state for the H2O component must always be
defined as the solvent species H2O in the AQUEOUS solution
phase under the current temperature (*) and 100000 Pascal
(i.e., 1 bar). The reference states for the H+1 and ZE
components are by default set as their SER.
Various conventional properties of aqueous solute species I
are converted in the following manners:
ML = Y(AQUEOUS,I)*AH2O/YH2O
RC = ACR(I,AQUEOUS)*YH2O/Y(AQUEOUS,I)
AI = RC*ML
= ACR(I,AQUEOUS)*AH2O
where YH2O [i.e., Y(AQUEOUS,H2O)] and Y(AQUEOUS,I) are
the site-fractions of solvent H2O and solute species I.
LIST THE DEFINED AXIS-VARIABLES:
Axis No 1: LNACR(H+1) Min: -34.532608Max: 2.3025851 Inc: 0.8
Axis No 2: MUR(ZE) Min: -150000 Max: 200000 Inc: 7718.85
NOTE: The default settings (listed above) for two mapping
variables [in terms of lnACR(H+1) and MUR(ZE), and
their minimum/maximum values and increment steps]
are covering the following pH-Eh ranges/steps:
pH: 0.00 -> 14.00, at a step of 0.35
Eh: -1.55 -> 2.07, at a step of 0.08 [V]
The maximum pH limit has been calculated precisely
and determined automatically by the POURBAIX-Module,
as a function of the temperature-pressure conditions
and initial bulk compositions of the current defined
interaction system.
Accept the default settings for two mapping variables? /Y/: Y

LIST ALL THE INITIAL EQUILIBRIA FOR MAPPING:

No 1 +2> T=298.15, P=100000, B(H2O)=1000., N(CL)=0.1, N(FE)=1E-3, N(NA)=0.1,
LNACR(H+1)=-16.118096, MUR(ZE)=100.
No 2 -2> T=298.15, P=100000, B(H2O)=1000., N(CL)=0.1, N(FE)=1E-3, N(NA)=0.1,
LNACR(H+1)=-16.118096, MUR(ZE)=100.
No 3 +1> T=298.15, P=100000, B(H2O)=1000., N(CL)=0.1, N(FE)=1E-3, N(NA)=0.1,
LNACR(H+1)=-16.118096, MUR(ZE)=100.
No 4 -1> T=298.15, P=100000, B(H2O)=1000., N(CL)=0.1, N(FE)=1E-3, N(NA)=0.1,
LNACR(H+1)=-16.118096, MUR(ZE)=100.
No 5 +2> T=298.15, P=100000, B(H2O)=1000., N(CL)=0.1, N(FE)=1E-3, N(NA)=0.1,
LNACR(H+1)=-16.118096, MUR(ZE)=-28400
No 6 -2> T=298.15, P=100000, B(H2O)=1000., N(CL)=0.1, N(FE)=1E-3, N(NA)=0.1,
LNACR(H+1)=-16.118096, MUR(ZE)=-28400
No 7 +1> T=298.15, P=100000, B(H2O)=1000., N(CL)=0.1, N(FE)=1E-3, N(NA)=0.1,
LNACR(H+1)=-16.118096, MUR(ZE)=-28400
No 8 -1> T=298.15, P=100000, B(H2O)=1000., N(CL)=0.1, N(FE)=1E-3, N(NA)=0.1,
LNACR(H+1)=-16.118096, MUR(ZE)=-28400
No 9 +2> T=298.15, P=100000, B(H2O)=1000., N(CL)=0.1, N(FE)=1E-3, N(NA)=0.1,
LNACR(H+1)=-9.2103404, MUR(ZE)=-13000
 No 10 -2> T=298.15, P=100000, B(H2O)=1000., N(CL)=0.1, N(FE)=1E-3, N(NA)=0.1,
LNACR(H+1)=-9.2103404, MUR(ZE)=-13000
No 11 +1> T=298.15, P=100000, B(H2O)=1000., N(CL)=0.1, N(FE)=1E-3, N(NA)=0.1,
LNACR(H+1)=-9.2103404, MUR(ZE)=-13000
No 12 -1> T=298.15, P=100000, B(H2O)=1000., N(CL)=0.1, N(FE)=1E-3, N(NA)=0.1,
LNACR(H+1)=-9.2103404, MUR(ZE)=-13000
No 13 +2> T=298.15, P=100000, B(H2O)=1000., N(CL)=0.1, N(FE)=1E-3, N(NA)=0.1,
LNACR(H+1)=-9.2103404, MUR(ZE)=86837
No 14 -2> T=298.15, P=100000, B(H2O)=1000., N(CL)=0.1, N(FE)=1E-3, N(NA)=0.1,
LNACR(H+1)=-9.2103404, MUR(ZE)=86837
No 15 +1> T=298.15, P=100000, B(H2O)=1000., N(CL)=0.1, N(FE)=1E-3, N(NA)=0.1,
LNACR(H+1)=-9.2103404, MUR(ZE)=86837
No 16 -1> T=298.15, P=100000, B(H2O)=1000., N(CL)=0.1, N(FE)=1E-3, N(NA)=0.1,
LNACR(H+1)=-9.2103404, MUR(ZE)=86837
No 17 +2> T=298.15, P=100000, B(H2O)=1000., N(CL)=0.1, N(FE)=1E-3, N(NA)=0.1,
LNACR(H+1)=-16.118096, MUR(ZE)=66000.
No 18 -2> T=298.15, P=100000, B(H2O)=1000., N(CL)=0.1, N(FE)=1E-3, N(NA)=0.1,
LNACR(H+1)=-16.118096, MUR(ZE)=66000.
No 19 +1> T=298.15, P=100000, B(H2O)=1000., N(CL)=0.1, N(FE)=1E-3, N(NA)=0.1,
LNACR(H+1)=-16.118096, MUR(ZE)=66000.
No 20 -1> T=298.15, P=100000, B(H2O)=1000., N(CL)=0.1, N(FE)=1E-3, N(NA)=0.1,
LNACR(H+1)=-16.118096, MUR(ZE)=66000.

MAP THE POURBAIX DIAGRAM:

Version S mapping is selected
Organizing start points
Using ADDED start equilibria
Tie-lines not in the plane of calculation
Generating start point 1
Generating start point 2
Generating start point 3
Generating start point 4
Generating start point 5
Generating start point 6
Generating start point 7
Generating start point 8
Generating start point 9
Generating start point 10
Working hard
Generating start point 11
Generating start point 12
Generating start point 13
Generating start point 14
Generating start point 15
Generating start point 16
Generating start point 17
Generating start point 18
Generating start point 19
Generating start point 20
Working hard
Generating start point 21
Generating start point 22
Generating start point 23
Generating start point 24
Generating start point 25
Generating start point 26
Generating start point 27
Generating start point 28
Generating start point 29
Generating start point 30
Working hard
Generating start point 31
Generating start point 32
Generating start point 33
Generating start point 34
Generating start point 35
Generating start point 36
Generating start point 37
Generating start point 38
Generating start point 39
Generating start point 40
Working hard
Generating start point 41
Generating start point 42
Generating start point 43
Generating start point 44
Phase region boundary 1 at: -1.612E+01 7.817E+04
** GAS
AQUEOUS
HEMATITE
Calculated.. 26 equilibria
Terminating at axis limit.
Phase region boundary 2 at: -3.453E+01 3.296E+04
** GAS
AQUEOUS
HEMATITE
Calculated. 43 equilibria
Phase region boundary 3 at: -1.975E+00 1.132E+05
** GAS
AQUEOUS
** HEMATITE
Phase region boundary 4 at: -1.975E+00 1.132E+05
** GAS
AQUEOUS
Calculated.. 9 equilibria
Terminating at axis limit.
Phase region boundary 5 at: -1.975E+00 1.132E+05
AQUEOUS
** HEMATITE
Calculated. 30 equilibria
Phase region boundary 6 at: -1.420E+01 -2.225E+04
AQUEOUS
** HEMATITE
** MAGNETITE
Phase region boundary 7 at: -1.420E+01 -2.225E+04
 AQUEOUS
** HEMATITE
MAGNETITE
Calculated.. 30 equilibria
Terminating at axis limit.
Phase region boundary 8 at: -1.420E+01 -2.225E+04
AQUEOUS
** MAGNETITE
Calculated. 4 equilibria
Phase region boundary 9 at: -1.625E+01 -4.067E+04
** GAS
AQUEOUS
** MAGNETITE
Phase region boundary 10 at: -1.625E+01 -4.067E+04
GAS
AQUEOUS
** MAGNETITE
Calculated 34 equilibria
Phase region boundary 11 at: -1.625E+01 -4.067E+04
** GAS
AQUEOUS
Calculated.. 28 equilibria
Terminating at axis limit.
Phase region boundary 12 at: -1.625E+01 -4.067E+04
** GAS
AQUEOUS
MAGNETITE
Calculated.. 27 equilibria
Terminating at axis limit.
Phase region boundary 13 at: -1.420E+01 -2.225E+04
AQUEOUS
HEMATITE
** MAGNETITE
Calculated.. 30 equilibria
Terminating at known equilibrium
Terminating at axis limit.
Phase region boundary 14 at: -1.975E+00 1.132E+05
GAS
AQUEOUS
** HEMATITE
Calculated 11 equilibria
Phase region boundary 15 at: -1.612E+01 7.817E+04
** GAS
AQUEOUS
HEMATITE
Calculated. 19 equilibria
Terminating at known equilibrium
Phase region boundary 16 at: -1.612E+01 -2.701E+04
AQUEOUS
HEMATITE
** MAGNETITE
Calculated.. 26 equilibria
Terminating at known equilibrium
Terminating at axis limit.
Phase region boundary 17 at: -1.612E+01 -2.701E+04
AQUEOUS
HEMATITE
** MAGNETITE
Calculated. 4 equilibria
Terminating at known equilibrium
Phase region boundary 18 at: -1.116E+01 1.000E+02
AQUEOUS
** HEMATITE
Calculated. 7 equilibria
Terminating at known equilibrium
Phase region boundary 19 at: -1.116E+01 1.000E+02
AQUEOUS
** HEMATITE
Calculated. 24 equilibria
Terminating at known equilibrium
Phase region boundary 20 at: -1.612E+01 -2.701E+04
AQUEOUS
** HEMATITE
MAGNETITE
Calculated.. 26 equilibria
Terminating at known equilibrium
Terminating at axis limit.
Phase region boundary 21 at: -1.612E+01 -2.701E+04
AQUEOUS
** HEMATITE
MAGNETITE
Calculated. 4 equilibria
Terminating at known equilibrium
Phase region boundary 22 at: -1.612E+01 -3.959E+04
AQUEOUS
** MAGNETITE
Calculated. 2 equilibria
Terminating at known equilibrium
Phase region boundary 23 at: -1.612E+01 -3.959E+04
AQUEOUS
** MAGNETITE
Calculated. 4 equilibria
Terminating at known equilibrium
Phase region boundary 24 at: -1.485E+01 -2.840E+04
AQUEOUS
** MAGNETITE
Calculated. 3 equilibria
Terminating at known equilibrium
Phase region boundary 25 at: -1.485E+01 -2.840E+04
AQUEOUS
** MAGNETITE
Calculated. 2 equilibria
Terminating at known equilibrium
Phase region boundary 26 at: -1.668E+01 -2.840E+04
AQUEOUS
** HEMATITE
MAGNETITE
Calculated.. 26 equilibria
Terminating at known equilibrium
Terminating at axis limit.
Phase region boundary 27 at: -1.668E+01 -2.840E+04
AQUEOUS
** HEMATITE
MAGNETITE
Calculated. 5 equilibria
Terminating at known equilibrium
Phase region boundary 28 at: -9.172E+00 9.539E+04
** GAS
AQUEOUS
HEMATITE
Calculated.. 35 equilibria
Terminating at known equilibrium
Terminating at axis limit.
Phase region boundary 29 at: -9.172E+00 9.539E+04
** GAS
AQUEOUS
HEMATITE
Calculated. 11 equilibria
Terminating at known equilibrium
Phase region boundary 30 at: -9.210E+00 9.529E+04
** GAS
AQUEOUS
HEMATITE
Calculated.. 35 equilibria
Terminating at known equilibrium
Terminating at axis limit.
Phase region boundary 31 at: -9.210E+00 9.529E+04
** GAS
AQUEOUS
HEMATITE
Calculated. 11 equilibria
Terminating at known equilibrium
Phase region boundary 32 at: -9.210E+00 1.461E+04
AQUEOUS
** HEMATITE
Calculated. 8 equilibria
Terminating at known equilibrium
Phase region boundary 33 at: -9.210E+00 1.461E+04
AQUEOUS
** HEMATITE
Calculated. 25 equilibria
Terminating at known equilibrium
Phase region boundary 34 at: -9.210E+00 -2.323E+04
** GAS
AQUEOUS
Calculated. 10 equilibria
Terminating at known equilibrium
Phase region boundary 35 at: -9.210E+00 -2.323E+04
** GAS
AQUEOUS
Calculated.. 18 equilibria
Terminating at known equilibrium
Terminating at axis limit.
Phase region boundary 36 at: -5.086E+00 -1.300E+04
** GAS
AQUEOUS
Calculated. 16 equilibria
Terminating at known equilibrium
Phase region boundary 37 at: -5.086E+00 -1.300E+04
** GAS
AQUEOUS
Calculated.. 13 equilibria
Terminating at known equilibrium
Terminating at axis limit.
Phase region boundary 38 at: -1.293E+01 -1.300E+04
AQUEOUS
** HEMATITE
Calculated. 3 equilibria
Terminating at known equilibrium
Phase region boundary 39 at: -1.293E+01 -1.300E+04
AQUEOUS
** HEMATITE
Calculated. 27 equilibria
Terminating at known equilibrium
Phase region boundary 40 at: -9.210E+00 9.529E+04
** GAS
AQUEOUS
HEMATITE
Calculated.. 35 equilibria
Terminating at known equilibrium
Terminating at axis limit.
Phase region boundary 41 at: -9.210E+00 9.529E+04
** GAS
AQUEOUS
HEMATITE
Calculated. 11 equilibria
Terminating at known equilibrium
Phase region boundary 42 at: -9.210E+00 -2.323E+04
** GAS
AQUEOUS
Calculated. 10 equilibria
Terminating at known equilibrium
Phase region boundary 43 at: -9.210E+00 -2.323E+04
** GAS
AQUEOUS
Calculated.. 18 equilibria
Terminating at known equilibrium
Terminating at axis limit.
Phase region boundary 44 at: -9.210E+00 1.461E+04
AQUEOUS
** HEMATITE
Calculated. 8 equilibria
Terminating at known equilibrium
Phase region boundary 45 at: -9.210E+00 1.461E+04
AQUEOUS
** HEMATITE
Calculated. 23 equilibria
Terminating at known equilibrium
Phase region boundary 46 at: -1.975E+00 8.684E+04
AQUEOUS
** HEMATITE
Calculated. 26 equilibria
Terminating at known equilibrium
Phase region boundary 47 at: -1.975E+00 8.684E+04
AQUEOUS
** HEMATITE
Calculated. 5 equilibria
Terminating at known equilibrium
Phase region boundary 48 at: -1.262E+01 8.684E+04
** GAS
AQUEOUS
HEMATITE
Calculated.. 31 equilibria
Terminating at known equilibrium
Terminating at axis limit.
Phase region boundary 49 at: -1.262E+01 8.684E+04
** GAS
AQUEOUS
HEMATITE
Calculated. 15 equilibria
Terminating at known equilibrium
Phase region boundary 50 at: -1.612E+01 7.817E+04
** GAS
AQUEOUS
HEMATITE
Calculated.. 26 equilibria
Terminating at known equilibrium
Terminating at axis limit.
Phase region boundary 51 at: -1.612E+01 7.817E+04
** GAS
AQUEOUS
HEMATITE
Calculated. 19 equilibria
Terminating at known equilibrium
Phase region boundary 52 at: -1.612E+01 -2.701E+04
AQUEOUS
HEMATITE
** MAGNETITE
Calculated.. 26 equilibria
Terminating at known equilibrium
Terminating at axis limit.
Phase region boundary 53 at: -1.612E+01 -2.701E+04
AQUEOUS
HEMATITE
** MAGNETITE
Calculated. 4 equilibria
Terminating at known equilibrium
Phase region boundary 54 at: -2.438E+00 6.600E+04
AQUEOUS
** HEMATITE
Calculated. 24 equilibria
Terminating at known equilibrium
Phase region boundary 55 at: -2.438E+00 6.600E+04
AQUEOUS
** HEMATITE
Calculated. 9 equilibria
Terminating at known equilibrium
Phase region boundary 56 at: -2.103E+01 6.600E+04
** GAS
AQUEOUS
HEMATITE
Calculated.. 20 equilibria
Terminating at known equilibrium
Terminating at axis limit.
Phase region boundary 57 at: -2.103E+01 6.600E+04
** GAS
AQUEOUS
HEMATITE
Calculated. 26 equilibria
Terminating at known equilibrium
*** BUFFER SAVED ON FILE: c:\jenkins\workspace\dev_pipeline\generate_console_examples\examples\tcex40\POURBAIX.POLY3
CPU time for mapping 119 seconds
POSTPROCESSOR VERSION 3.2
Setting automatic diagram axes
CURRENT DEVICE: TC-UNITE Driver
 Plotting the diagram; please be patient!

Hit RETURN to continue

Any missing phase boundary you could possibly think of? /N/: N

Change the pH/Eh steps for smoother curves? /N/: N

Zoom in? /N/: y

Change scaling of X-axis? /N/: N
Change scaling of Y-axis? /N/: y
Minimum /-1.2/: -1.0
Maximum /1.5/: 1.5
COMMAND NOT SUPPORTED IN THIS PLOT DRIVER
COMMAND NOT SUPPORTED IN THIS PLOT DRIVER
CURRENT DEVICE: TC-UNITE Driver
Plotting the diagram; please be patient!

Hit RETURN to continue

Another zoom? /N/: N

Change Curve-Label Option for the diagram? /N/: N

Add Label-Texts onto the Pourbaix diagram? /N/: N

Change the Subtitle of the diagram? /N/: N

Change Axis-Texts? /N/: N

Further Refine the diagram in POST Module? /N/: n

Hard copy of the diagram? /N/: n

Save X-Y coordinates of curve on text file? /N/: y

File name /POURBAIX/: TCEX40-1.EXP
FILE EXISTS, OVERWRITE (Y OR N) /N/: y

Modify the diagram? /N/: y

Zoom in? /N/: n

Change Curve-Label Option for the diagram? /N/: N

Add Label-Texts onto the Pourbaix diagram? /N/: y

At what pH-Eh point add the label text?

X-pH /1.2/: 1.2
Y-Eh /.25/: 0.25
 Automatic phase labels? /N/: N
Text? /Aqs/: Aqs
Text size: /.36/: 0.5

Another Label Text to be added? /N/: y

At what pH-Eh point add the label text?

X-pH /2.599732093/: 8
Y-Eh /.5/: 0.25
Automatic phase labels? /N/: N
Text? /Aqs/: Aqs+Hm
Text size: /.36/: 0.5

Another Label Text to be added? /N/: y

At what pH-Eh point add the label text?

X-pH /9.399732093/: 8
Y-Eh /.5/: -0.3
Automatic phase labels? /N/: N
Text? /Aqs/: Aqs+Mt
Text size: /.36/: 0.5

Another Label Text to be added? /N/: y

At what pH-Eh point add the label text?

X-pH /9.399732093/: 6
Y-Eh /-.05/: 1.1
Automatic phase labels? /N/: N
Text? /Aqs/: Gas (O2-dominant)
Text size: /.36/: 0.5

Another Label Text to be added? /N/: y

At what pH-Eh point add the label text?

X-pH /7.399732093/: 6
Y-Eh /1.35/: -0.8
Automatic phase labels? /N/: N
Text? /Aqs/: Gas (H2-dominant)
Text size: /.36/: 0.5

Another Label Text to be added? /N/: N

Hit RETURN to continue

Modify Label-Texts on the Pourbaix diagram? /N/: y

These labels are defined
No 1 at 1.20000E+00 2.50000E-01 : Aqs
No 2 at 8.00000E+00 2.50000E-01 : Aqs+Hm
No 3 at 8.00000E+00-3.00000E-01 : Aqs+Mt
No 4 at 6.00000E+00 1.10000E+00 : Gas (O2-dominant)
No 5 at 6.00000E+00-8.00000E-01 : Gas (H2-dominant)
Which label to modify? /5/: 3
New X coordinate /8/: 8
New Y coordinate /-.3/: -0.45
New text /Aqs+Mt/: Aqs+Mt

Another Label Text to be modified? /N/: N

Hit RETURN to continue

Modify Label-Curve-Option on the Pourbaix diagram? /N/: y

Curve-Label Option? /E/: ?
THE OPTIONS MEANS:
A LIST STABLE PHASES ALONG LINE
B AS A BUT CURVES WITH SAME FIX PHASE HAVE SAME NUMBER
C LIST AXIS QUANTITIES
D AS C BUT CURVES WITH SAME QUANTITIES HAVE SAME NUMBER
E AS B WITH CHANGING COLORS
F AS D WITH CHANGING COLORS
N NO LABELS
CURVE LABEL OPTION (A, B, C, D, E, F OR N) /E/: n

Hit RETURN to continue

Another Curve-Label Option? /N/: N

Add Label-Texts onto the Pourbaix diagram? /N/: N

Modify Label-Texts on the Pourbaix diagram? /N/: N

Modify Label-Curve-Option on the Pourbaix diagram? /N/: N

Change the Subtitle of the diagram? /N/: N

Change Axis-Texts? /N/: N

Further Refine the diagram in POST Module? /N/: N

Hard copy of the diagram? /N/: N

Save X-Y coordinates of curve on text file? /N/: N

Modify the diagram? /N/: N

Any more diagram? /N/: y

Loading workspaces from the POLY3 file: POURBAIX

The loaded POLY3 file is of POURBAIX-MAPPING Calculation.
The current system consists of 6 elements:
CL FE H NA O ZE
List of Default and Pre-defined Calculation Conditions:
--------------------------------------------------------------
Units: T in K, P in Pascal, B(H2O) in gram, N(ELEM) in mole
--------------------------------------------------------------
 T=298.15, P=100000, B(H2O)=1000., N(CL)=0.1, N(FE)=1.000000016E-3, N(NA)=0.1,
LNACR(H+1)=-16.11809565, MUR(ZE)=66000.
FIXED PHASES
GAS=0
DEGREES OF FREEDOM -1
SET PLOTTING PARAMETERS:
------------------------------------------------------------
I I
I The following properties are available to be selected I
I as axis variables for making other diagrams from the I
I same calculation: I
I I
I pH --- Acidity I
I Eh --- Electronic Potential [V] I
I Ah --- Electronic Affinity [kJ] I
I pe --- Electronic Activity [log10ACRe] I
I IS --- Ionic Strength I
I TM --- Total Concentration I
I Aw --- Activity of Water I
I Oc --- Osmotic Coefficient I
I MF(AQsp) --- Mole Fractions of aqueous species I
I ML(AQsp) --- Molalities of aqueous species I
I AI(AQsp) --- Activities of aqueous species I
I RC(AQsp) --- Activity Coefficients of Aq Species I
I I
I where "AQsp" is the name of a specific aqueous species, I
I and "*" can be used as a wild sign for all "AQsp"; I
I It is unnecessary to give a complete aqueous species I
I names; however, the entered AQsp name must be unique. I
I If neither "AQsp" nor "*" is given here, all species I
I will be searched. I
I I
I__________________________________________________________I

List of all the AQsp (aqueous species) in the defined system:

================================================================
CL-1 CL2 CLO-1 CLO2 CLO2-1
CLO3-1 CLO4-1 FE+2 FE+3 FE2O2H2+4
FECL+2 FEO3H3-1 FEOH+1 FEOH+2 H+1
H2 H2O H2O2 HCLO HCLO2
HO2-1 NA+1 O2 O3 OH-1
----------------------------------------------------------------
X-axis Variable: /PH/: ph
Y-axis Variable: /EH/: ml(fe+2)
CURRENT DEVICE: TC-UNITE Driver
Plotting the diagram; please be patient!

Hit RETURN to continue

Change axis type? /N/: N

Zoom in? /N/: y

Change scaling of X-axis? /N/: y
Minimum /0/: 0
Maximum /13.99557858/: 14
Change scaling of Y-axis? /N/: y
Minimum /1E-40/: 1e-12
Maximum /1/: 1e-2
COMMAND NOT SUPPORTED IN THIS PLOT DRIVER
COMMAND NOT SUPPORTED IN THIS PLOT DRIVER
CURRENT DEVICE: TC-UNITE Driver
Plotting the diagram; please be patient!
Hit RETURN to continue

Another zoom? /N/: N

Change Curve-Label Option for the diagram? /N/: n

Add label texts onto the specified diagram? /N/: n

Change the subtitle of the diagram? /N/: n

Change axis text? /N/: n

Further refine the diagram in POST module? /N/: n

Hard copy of the diagram? /N/: n

Save X-Y coordinates of curve on text file? /N/: n

Modify the diagram? /N/: n

Any more diagram? /N/: y

Loading workspaces from the POLY3 file: POURBAIX

The loaded POLY3 file is of POURBAIX-MAPPING Calculation.
The current system consists of 6 elements:
CL FE H NA O ZE
List of Default and Pre-defined Calculation Conditions:
--------------------------------------------------------------
Units: T in K, P in Pascal, B(H2O) in gram, N(ELEM) in mole
--------------------------------------------------------------
T=298.15, P=100000, B(H2O)=1000., N(CL)=0.1, N(FE)=1.000000016E-3, N(NA)=0.1,
LNACR(H+1)=-16.11809565, MUR(ZE)=66000.
FIXED PHASES
GAS=0
DEGREES OF FREEDOM -1
SET PLOTTING PARAMETERS:
------------------------------------------------------------
I I
I The following properties are available to be selected I
I as axis variables for making other diagrams from the I
I same calculation: I
I I
I pH --- Acidity I
I Eh --- Electronic Potential [V] I
I Ah --- Electronic Affinity [kJ] I
I pe --- Electronic Activity [log10ACRe] I
I IS --- Ionic Strength I
I TM --- Total Concentration I
I Aw --- Activity of Water I
I Oc --- Osmotic Coefficient I
I MF(AQsp) --- Mole Fractions of aqueous species I
I ML(AQsp) --- Molalities of aqueous species I
I AI(AQsp) --- Activities of aqueous species I
I RC(AQsp) --- Activity Coefficients of Aq Species I
I I
I where "AQsp" is the name of a specific aqueous species, I
I and "*" can be used as a wild sign for all "AQsp"; I
I It is unnecessary to give a complete aqueous species I
I names; however, the entered AQsp name must be unique. I
I If neither "AQsp" nor "*" is given here, all species I
I will be searched. I
I I
I__________________________________________________________I

List of all the AQsp (aqueous species) in the defined system:

================================================================
CL-1 CL2 CLO-1 CLO2 CLO2-1
CLO3-1 CLO4-1 FE+2 FE+3 FE2O2H2+4
FECL+2 FEO3H3-1 FEOH+1 FEOH+2 H+1
H2 H2O H2O2 HCLO HCLO2
HO2-1 NA+1 O2 O3 OH-1
----------------------------------------------------------------
X-axis Variable: /PH/: eh
 Y-axis Variable: /ML/: tm
CURRENT DEVICE: TC-UNITE Driver
Plotting the diagram; please be patient!

Hit RETURN to continue

Change axis type? /N/: N

Zoom in? /N/: y

Change scaling of X-axis? /N/: y
Minimum /-1.2/: -1.0
Maximum /1.5/: 1.5
Change scaling of Y-axis? /N/: y
Minimum /1E-08/: 0.1
Maximum /100/: 1
COMMAND NOT SUPPORTED IN THIS PLOT DRIVER
COMMAND NOT SUPPORTED IN THIS PLOT DRIVER
CURRENT DEVICE: TC-UNITE Driver
Plotting the diagram; please be patient!

Hit RETURN to continue

Another zoom? /N/: N

Change Curve-Label Option for the diagram? /N/: N

Add label texts onto the specified diagram? /N/: N

Change the subtitle of the diagram? /N/: N

Change axis text? /N/: N

Further refine the diagram in POST module? /N/: N

Hard copy of the diagram? /N/: N

Save X-Y coordinates of curve on text file? /N/: N

Modify the diagram? /N/: N

Any more diagram? /N/: N

15:45:01,528 [Thread-0] INFO StandaloneLicenseController: Releasing license for: Thermo-Calc

SYS:
SYS: @@... Up to this point, the POURBAIX module run is complete.
SYS:
SYS: SET_INTERACTIVE
... the command in full is SET_INTERACTIVE_MODE
SYS:
tcex41

SYS:About

Thermo-Calc / DICTRA is software package for calculation of phase diagrams,

simulation of phase transformation kinetics and much more.

Copyright Foundation for Computational Thermodynamics,

Stockholm, Sweden

Software running on Windows 64-bit wordlength

Compiler: unknown compiler
License library version: 9.7.0.0036
Linked: Tue Oct 15 12:24:46 2024

SYS:SYS:MACRO
SYS: set-echo
SYS:
SYS: @@ Calculation of a solubility product
SYS:
SYS: @@ Note that a TCFE database license is required
SYS: @@ to run the example.
SYS:
SYS: set-log ex41,,,
SYS: go p-3
... the command in full is GOTO_MODULE
15:45:58,453 [Thread-0] INFO LicenseManager: Initializing user: [email protected]
15:45:58,466 [Thread-0] INFO LicenseController: Running License Spring in DEV environment.
15:45:59,616 [Thread-0] INFO LicenseManager: There is an activated standalone license for [email protected] for TC-
Application
15:45:59,616 [Thread-0] INFO StandaloneLicenseController: Checking out license for: Thermo-Calc

POLY version 3.32

POLY: def-mat
... the command in full is DEFINE_MATERIAL
THERMODYNAMIC DATABASE module
Database folder:
C:\jenkins\workspace\dev_pipeline\generate_console_examples\databases\data
Current database: Steels/Fe-Alloys v11.0

VA /- DEFINED
DICTRA_FCC_A1 REJECTED
Database /TCFE11/: tcfe11
Major element or alloy: fe
Composition input in mass (weight percent? /Y/:
1st alloying element: c .19
2nd alloying element: mn 1.16
Next alloying element: si .2
Next alloying element: cr .72
Next alloying element: ni .2
Next alloying element: mo .08
Next alloying element: cu .26
Next alloying element: al .027
Next alloying element: n .0089
Next alloying element:
Temperature (C /1000/: 1056
VA /- DEFINED
DICTRA_FCC_A1 REJECTED
REINITIATING GES .....
... the command in full is DEFINE_ELEMENTS
FE DEFINED
... the command in full is DEFINE_ELEMENTS
C DEFINED
... the command in full is DEFINE_ELEMENTS
MN DEFINED
... the command in full is DEFINE_ELEMENTS
SI DEFINED
... the command in full is DEFINE_ELEMENTS
CR DEFINED
... the command in full is DEFINE_ELEMENTS
NI DEFINED
... the command in full is DEFINE_ELEMENTS
MO DEFINED
... the command in full is DEFINE_ELEMENTS
CU DEFINED
... the command in full is DEFINE_ELEMENTS
AL DEFINED
... the command in full is DEFINE_ELEMENTS
N DEFINED

This database has following phases for the defined system

GAS:G LIQUID:L BCC_A2
A2_BCC BCC_B2 FCC_A1
A1_FCC FCC_L12 HCP_A3
CBCC_A12 CUB_A13 DIAMOND_A4
GRAPHITE_A9 CEMENTITE_D011 M23C6_D84
M7C3_D101 M6C_E93 M5C2
M3C2_D510 MC_ETA MC_SHP
KSI_CARBIDE Z_PHASE FE4N_LP1
PI_A13 SIGMA_D8B HIGH_SIGMA
MU_D85 P_PHASE R_PHASE
CHI_A12 C14_LAVES C15_LAVES
M3SI MN9SI2 MN11SI19
MN6SI G_PHASE ETA_M5SIN
CR3SI_A15 FESI2_H FESI2_L
MSI_B20 M5SI3_D88 NBNI3_D0A
NI3TI_D024 CU6Y MOSI2_C11B
MO5SI3_D8M AL8MN5_D810 NB5SI3_D8L
MSI2_C40 M11SI8 M6SI5
KAPPA_E21 AL4C3_D71 FE8SI2C
SIC_B3 MN5SIC CRZN17
FEZN13 CUZN_EPSILON NIZN_B2
NIZN_L10 NI2ZN11_D82 AL2FE
AL5FE4 AL5FE2 AL13FE4
AL7CR AL2CR3 ALN_B4
SI3N4 MN3N2 MN6N5
MNP_B31 M2P_C22 M4SI1_G3
NI31SI12 CO2SI_C37 M2SI_TETA
NISI_B31 NI3SI2 CR5SI3_D8M
Reject phase(s) /NONE/: NONE
Restore phase(s): /NONE/: NONE

........................................................
The following phases are retained in this system:
GAS:G LIQUID:L BCC_A2
A2_BCC BCC_B2 FCC_A1
A1_FCC FCC_L12 HCP_A3
CBCC_A12 CUB_A13 DIAMOND_A4
GRAPHITE_A9 CEMENTITE_D011 M23C6_D84
M7C3_D101 M6C_E93 M5C2
M3C2_D510 MC_ETA MC_SHP
KSI_CARBIDE Z_PHASE FE4N_LP1
PI_A13 SIGMA_D8B HIGH_SIGMA
MU_D85 P_PHASE R_PHASE
CHI_A12 C14_LAVES C15_LAVES
M3SI MN9SI2 MN11SI19
MN6SI G_PHASE ETA_M5SIN
CR3SI_A15 FESI2_H FESI2_L
MSI_B20 M5SI3_D88 NBNI3_D0A
NI3TI_D024 CU6Y MOSI2_C11B
MO5SI3_D8M AL8MN5_D810 NB5SI3_D8L
MSI2_C40 M11SI8 M6SI5
KAPPA_E21 AL4C3_D71 FE8SI2C
SIC_B3 MN5SIC CRZN17
FEZN13 CUZN_EPSILON NIZN_B2
NIZN_L10 NI2ZN11_D82 AL2FE
AL5FE4 AL5FE2 AL13FE4
AL7CR AL2CR3 ALN_B4
SI3N4 MN3N2 MN6N5
MNP_B31 M2P_C22 M4SI1_G3
NI31SI12 CO2SI_C37 M2SI_TETA
NISI_B31 NI3SI2 CR5SI3_D8M
........................................................
OK? /Y/: Y
15:46:01,544 [Thread-0] INFO JavaWrapper: *** Invoking Gibbs Energy System v6 ***
ELEMENTS .....
SPECIES ......
PHASES .......
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
Creating a new composition set FCC_A1#2
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
Creating a new composition set HCP_A3#2
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
PARAMETERS ...
FUNCTIONS ....
Use the command LIST_REFERENCES to see the list of references for assessed data
-OK-
Should any phase have a miscibility gap check? /N/: N
Using global minimization procedure
Calculated 60421 grid points in 11 s
Found the set of lowest grid points in 0 s
Calculated POLY solution 4 s, total time 15 s
POLY:
POLY: l-e,,,
... the command in full is LIST_EQUILIBRIUM
Output from POLY-3, equilibrium = 1, label A0 , database: TCFE11
Conditions:
T=1329.15, W(C)=1.9E-3, W(MN)=1.16E-2, W(SI)=2E-3, W(CR)=7.2E-3, W(NI)=2E-3,
W(MO)=8E-4, W(CU)=2.6E-3, W(AL)=2.7E-4, W(N)=8.9E-5, P=100000, N=1
DEGREES OF FREEDOM 0
Temperature 1329.15 K ( 1056.00 C), Pressure 1.000000E+05
Number of moles of components 1.00000E+00, Mass in grams 5.53245E+01
Total Gibbs energy -6.89246E+04, Enthalpy 3.91344E+04, Volume 7.33623E-06
Component Moles W-Fraction Activity Potential Ref.stat
AL 5.5361E-04 2.7000E-04 1.6366E-09 -2.2357E+05 SER
C 8.7517E-03 1.9000E-03 8.6866E-03 -5.2449E+04 SER
CR 7.6609E-03 7.2000E-03 7.7406E-05 -1.0462E+05 SER
CU 2.2636E-03 2.6000E-03 1.0186E-04 -1.0158E+05 SER
FE 9.6245E-01 9.7154E-01 2.2977E-03 -6.7145E+04 SER
MN 1.1682E-02 1.1600E-02 1.1151E-05 -1.2603E+05 SER
MO 4.6133E-04 8.0000E-04 1.0256E-05 -1.2695E+05 SER
N 3.5153E-04 8.9000E-05 5.1866E-07 -1.5993E+05 SER
NI 1.8853E-03 2.0000E-03 2.6599E-06 -1.4187E+05 SER
SI 3.9398E-03 2.0000E-03 5.0540E-09 -2.1111E+05 SER
FCC_A1#1 Status ENTERED Driving force 0.0000E+00
Moles 9.9975E-01, Mass 5.5319E+01, Volume fraction 9.9978E-01 Mass fractions:
FE 9.71631E-01 CR 7.20067E-03 SI 2.00019E-03 C 1.90018E-03 AL 2.09122E-04
MN 1.16011E-02 CU 2.60024E-03 NI 2.00019E-03 MO 8.00074E-04 N 5.73920E-05
ALN_B4 Status ENTERED Driving force 0.0000E+00
Moles 2.4973E-04, Mass 5.1181E-03, Volume fraction 2.1734E-04 Mass fractions:
AL 6.58274E-01 SI 0.00000E+00 MO 0.00000E+00 FE 0.00000E+00 CR 0.00000E+00
N 3.41726E-01 NI 0.00000E+00 MN 0.00000E+00 CU 0.00000E+00 C 0.00000E+00
POLY:Hit RETURN to continue
POLY:
POLY: def-dia
... the command in full is DEFINE_DIAGRAM
Same elements as before? /Y/: Y
For binary or ternary diagrams you may prefer the special modules
You must specify a value for all compositions and the temperature even
if you want to use it as axis.
Mass (weight) percent of AL /.027/: .027
Mass (weight) percent of C /.19/: .19
Mass (weight) percent of CR /.72/: .72
Mass (weight) percent of CU /.26/: .26
Mass (weight) percent of MN /1.16/: 1.16
Mass (weight) percent of MO /.08/: .08
Mass (weight) percent of N /.0089/: .0089
Mass (weight) percent of NI /.2/: .2
Mass (weight) percent of SI /.2/: .2
Temperature (C) /1056/: 1056
Using global minimization procedure
Using already calculated grid
Found the set of lowest grid points in 0 s
Calculated POLY solution 2 s, total time 2 s
You must now set an independent axis for your diagram
as one of the following conditions:
Condition 1 is temperature (Celsius)
Condition 2 is mass percent of C
Condition 3 is mass percent of MN
Condition 4 is mass percent of SI
Condition 5 is mass percent of CR
Condition 6 is mass percent of NI
Condition 7 is mass percent of MO
Condition 8 is mass percent of CU
Condition 9 is mass percent of AL
Condition 10 is mass percent of N
Give the number of the condition to vary /1/: 1
Minimum value (C) /800/: 650
Maximum value (C) /1800/: 1200

The second axis can be another of the conditions above and you will then
calculate a phase diagram.
Or you may want to plot how some other quantities depend on the selected
condition and you will then calculate a "property" diagram.
In addition to the conditions above you may use these selected
dependent quantities on the vertical axis:
Dependent 11 is mass fraction of all phases
Dependent 12 is composition of a phase
Dependent 13 is the fraction of a component in all phases
(In the post processor you may select many other quantities)
Give the number of the quantity on second axis /11/: 11 tcex41
No initial equilibrium, using default
Step will start from axis value 1329.15
...OK
Phase Region from 1329.15 for:
ALN_B4
FCC_A1#1
Global check of removing phase at 1.38213E+03
Calculated 8 equilibria
Phase Region from 1382.13 for:
FCC_A1#1
Global test at 1.45915E+03 .... OK
Terminating at 1473.15
Calculated 13 equilibria
Phase Region from 1329.15 for:
ALN_B4
FCC_A1#1
Global test at 1.24915E+03 .... OK
Global test at 1.14915E+03 .... OK
Global check of adding phase at 1.07187E+03
Calculated 28 equilibria
Phase Region from 1071.87 for:
ALN_B4
BCC_A2
FCC_A1#1
Global test at 9.99150E+02 .... OK
Global check of adding phase at 9.95086E+02
Calculated 11 equilibria
Phase Region from 995.086 for:
ALN_B4
BCC_A2
CEMENTITE_D011
FCC_A1#1
Global check of removing phase at 9.68450E+02
Calculated 6 equilibria
Phase Region from 968.450 for:
ALN_B4
BCC_A2
CEMENTITE_D011
Terminating at 923.150
Calculated 8 equilibria
*** Buffer saved on file: c:\jenkins\workspace\dev_pipeline\generate_console_examples\examples\tcex41\tcex41.POLY3
POSTPROCESSOR VERSION 3.2
Setting automatic diagram axes
... the command in full is REINITIATE_PLOT_SETTINGS
POSTPROCESSOR VERSION 3.2
Setting automatic diagram axes
... the command in full is SET_AUTOMATIC_DIAGRAM_A
Setting automatic diagram axes
... the command in full is PLOT_DIAGRAM
POST:
POST:Hit RETURN to continue
POST:
POST: s-d-a x w(fcc_a1,al)
... the command in full is SET_DIAGRAM_AXIS
POST: s-d-a y w(fcc_a1,n)
... the command in full is SET_DIAGRAM_AXIS
POST:
POST: s-d-a z t
... the command in full is SET_DIAGRAM_AXIS
POST:
POST:
POST: set-title example 41a
POST:
POST: SET_EXP_FILE_FORMAT 5
POST: MAKE c:\jenkins\workspace\dev_pipeline\generate_console_examples/unite/distribution\macroResult.exp Y
... the command in full is MAKE_EXPERIMENTAL_DATAFI
POST: SET_EXP_FILE_FORMAT 10
POST:
POST: plot
... the command in full is PLOT_DIAGRAM

POST:
POST:
POST:Hit RETURN to continue
POST: @@ Now let's go back to POLY3 and enter a function
POST: @@ corresponding to the solubillity product
POST:
POST: back
POLY: enter fun
... the command in full is ENTER_SYMBOL
Name: sp
Function: log(w(fcc_a1,al)*w(fcc_a1,n));
POLY:
POLY: @@ Now go back to POST and plot the entered function
POLY: post
POST:
POST: s-d-a y sp
... the command in full is SET_DIAGRAM_AXIS
POST: s-lab b
... the command in full is SET_LABEL_CURVE_OPTION
POST: s-a-t-s y n solubility product
... the command in full is SET_AXIS_TEXT_STATUS
POST:
POST: set-title example 41b
POST:
POST: sel-plot new
... the command in full is SELECT_PLOT
POST:
POST:
POST: SET_EXP_FILE_FORMAT 5
POST: MAKE c:\jenkins\workspace\dev_pipeline\generate_console_examples/unite/distribution\macroResult.exp Y
... the command in full is MAKE_EXPERIMENTAL_DATAFI
POST: SET_EXP_FILE_FORMAT 10
POST:
POST: plot
... the command in full is PLOT_DIAGRAM

POST:
POST:
POST: set-inter
... the command in full is SET_INTERACTIVE_MODE
POST:
tcex42

SYS:About

Thermo-Calc / DICTRA is software package for calculation of phase diagrams,

simulation of phase transformation kinetics and much more.

Copyright Foundation for Computational Thermodynamics,

Stockholm, Sweden

Software running on Windows 64-bit wordlength

Compiler: unknown compiler
License library version: 9.7.0.0036
Linked: Tue Oct 15 12:24:46 2024

SYS:SYS:MACRO
SYS: set-echo
SYS:
SYS: @@ Paraequilibrium calculation - Formation of Para-pearlite - Isopleth
SYS:
SYS: @@ This example uses an Fe-Mn-C system at 2.5%Mn Mass u-fraction to
SYS: @@ show a paraequilibrium calculation where there is formation of
SYS: @@ para-pearlite. It is an isopleth calculation and shows the
SYS: @@ Step_with_Options command using the Paraequilibrium option.
SYS: @@ Note that a TCFE database license is required to run
SYS: @@ the example.
SYS:
SYS: set-log ex42,,,
SYS: go da
... the command in full is GOTO_MODULE
15:47:44,025 [Thread-0] INFO LicenseManager: Initializing user: [email protected]
15:47:44,039 [Thread-0] INFO LicenseController: Running License Spring in DEV environment.
15:47:45,151 [Thread-0] INFO LicenseManager: There is an activated standalone license for [email protected] for TC-
Application
THERMODYNAMIC DATABASE module
Database folder:
C:\jenkins\workspace\dev_pipeline\generate_console_examples\databases\data
Current database: Steels/Fe-Alloys v11.0

VA /- DEFINED
DICTRA_FCC_A1 REJECTED
TDB_TCFE11: sw tcfe11
... the command in full is SWITCH_DATABASE
TDB_TCFE11: d-sys fe c mn
... the command in full is DEFINE_SYSTEM
FE C MN
DEFINED
TDB_TCFE11: rej ph gra m5c2 diamond_fcc_a4
... the command in full is REJECT
*** ERROR DIAMOND_FCC_A4 INPUT IGNORED
GRAPHITE_A9 M5C2 REJECTED
TDB_TCFE11: get
... the command in full is GET_DATA
15:47:46,737 [Thread-0] INFO JavaWrapper: *** Invoking Gibbs Energy System v6 ***
REINITIATING GES .....
ELEMENTS .....
SPECIES ......
PHASES .......
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
PARAMETERS ...
FUNCTIONS ....

Use the command LIST_REFERENCES to see the list of references for assessed data
-OK-
TDB_TCFE11: go p-3
... the command in full is GOTO_MODULE
15:47:51,522 [Thread-0] INFO StandaloneLicenseController: Checking out license for: Thermo-Calc

POLY version 3.32

POLY:
POLY: @@ To work with u-fractions, just set the status of component C to SPECIAL
POLY:
POLY: c-s com c
... the command in full is CHANGE_STATUS
Status: /ENTERED/: special
POLY: l-st
... the command in full is LIST_STATUS
Option /CPS/:
*** STATUS FOR ALL COMPONENTS
COMPONENT STATUS REF. STATE T(K) P(Pa)
VA ENTERED SER
C SPECIAL SER
FE ENTERED SER
MN ENTERED SER
*** STATUS FOR ALL PHASES
PHASE STATUS DRIVING FORCE MOLES
NBNI3_D0A ENTERED 0.000000E+00 0.000000E+00
M7C3_D101 ENTERED 0.000000E+00 0.000000E+00
M23C6_D84 ENTERED 0.000000E+00 0.000000E+00
KSI_CARBIDE ENTERED 0.000000E+00 0.000000E+00
HCP_A3 ENTERED 0.000000E+00 0.000000E+00
G_PHASE ENTERED 0.000000E+00 0.000000E+00
FE4N_LP1 ENTERED 0.000000E+00 0.000000E+00
FCC_L12 ENTERED 0.000000E+00 0.000000E+00
FCC_A1 ENTERED 0.000000E+00 0.000000E+00
DIAMOND_A4 ENTERED 0.000000E+00 0.000000E+00
CUZN_EPSILON ENTERED 0.000000E+00 0.000000E+00
CUB_A13 ENTERED 0.000000E+00 0.000000E+00
CEMENTITE_D011 ENTERED 0.000000E+00 0.000000E+00
 CBCC_A12 ENTERED 0.000000E+00 0.000000E+00
C15_LAVES ENTERED 0.000000E+00 0.000000E+00
C14_LAVES ENTERED 0.000000E+00 0.000000E+00
BCC_B2 ENTERED 0.000000E+00 0.000000E+00
BCC_A2 ENTERED 0.000000E+00 0.000000E+00
AL5FE4 ENTERED 0.000000E+00 0.000000E+00
LIQUID ENTERED 0.000000E+00 0.000000E+00
GAS ENTERED 0.000000E+00 0.000000E+00
*** STATUS FOR ALL SPECIES
C ENTERED C4 ENTERED FE ENTERED FE+4 ENTERED MN+3 ENTERED
C2 ENTERED C5 ENTERED FE+2 ENTERED MN ENTERED MN+4 ENTERED
C3 ENTERED C60 ENTERED FE+3 ENTERED MN+2 ENTERED VA ENTERED
POLY:
POLY:Hit RETURN to continue
POLY: s-c t=900 p=1e5 n=1 w(c)=0.002 w(mn)=0.025
... the command in full is SET_CONDITION
POLY: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Using global minimization procedure
Calculated 23045 grid points in 4 s
Found the set of lowest grid points in 0 s
Calculated POLY solution 1 s, total time 5 s
POLY: l-e
... the command in full is LIST_EQUILIBRIUM
OUTPUT TO SCREEN OR FILE /SCREEN/:
Options /VWCS/: VWCS
Output from POLY-3, equilibrium = 1, label A0 , database: TCFE11
Conditions:
T=900, P=100000, N=1, W(C)=2E-3, W(MN)=2.5E-2
DEGREES OF FREEDOM 0
Temperature 900.00 K ( 626.85 C), Pressure 1.000000E+05
Number of moles of components 1.00000E+00, Mass in grams 5.54204E+01
Total Gibbs energy -3.64344E+04, Enthalpy 2.02443E+04, Volume 7.24781E-06
Component Moles W-Fraction Activity Potential Ref.stat
C 9.2099E-03 2.0000E-03 1.6686E-01 -1.3399E+04 SER
FE 9.6562E-01 9.7500E-01 8.1714E-03 -3.5972E+04 SER
MN 2.5169E-02 2.5000E-02 2.3252E-04 -6.2607E+04 SER
BCC_A2 Status ENTERED Driving force 0.0000E+00
Moles 9.6367E-01, Mass 5.3797E+01, Volume fraction 9.6992E-01 Mass fractions:
FE 9.81934E-01 MN 1.80378E-02 C 2.86448E-05
CEMENTITE_D011 Status ENTERED Driving force 0.0000E+00
Moles 3.6326E-02, Mass 1.6238E+00, Volume fraction 3.0085E-02 Mass fractions:
FE 6.78866E-01 MN 2.53958E-01 C 6.71754E-02
POLY: s-a-v 1 w(c) 0 0.02
... the command in full is SET_AXIS_VARIABLE
Increment /5E-04/: 2.5E-04
POLY: s-a-v 2 t 800 1200 10
... the command in full is SET_AXIS_VARIABLE
POLY: sa tcex42a y
... the command in full is SAVE_WORKSPACES
POLY: map
Version S mapping is selected
Generating start equilibrium 1
Generating start equilibrium 2
Generating start equilibrium 3
Generating start equilibrium 4
Generating start equilibrium 5
Generating start equilibrium 6
Generating start equilibrium 7
Generating start equilibrium 8
Generating start equilibrium 9
Generating start equilibrium 10
Generating start equilibrium 11
Generating start equilibrium 12
Organizing start points
Using ADDED start equilibria
Tie-lines not in the plane of calculation
Generating start point 1
Generating start point 2
Generating start point 3
Generating start point 4
Generating start point 5
Generating start point 6
Generating start point 7
Generating start point 8
Generating start point 9
Generating start point 10
Working hard
Generating start point 11
Generating start point 12
Generating start point 13
Generating start point 14
Generating start point 15
Generating start point 16
Generating start point 17
Generating start point 18
Generating start point 19
Generating start point 20
Working hard
Generating start point 21
Generating start point 22
Generating start point 23
Generating start point 24
Generating start point 25
Generating start point 26
Generating start point 27
Generating start point 28
Generating start point 29
Generating start point 30
Working hard
Generating start point 31
Generating start point 32
Phase region boundary 1 at: 1.965E-02 8.100E+02
BCC_A2
CEMENTITE_D011
** DIAMOND_A4
Calculated.. 15 equilibria
Terminating at axis limit.
Phase region boundary 2 at: 1.632E-02 8.000E+02
BCC_A2
CEMENTITE_D011
** DIAMOND_A4
Calculated.. 17 equilibria
Terminating at axis limit.
Phase region boundary 3 at: 1.965E-02 8.100E+02
BCC_A2
CEMENTITE_D011
** DIAMOND_A4
Calculated.. 3 equilibria
Terminating at known equilibrium
Terminating at axis limit.
Phase region boundary 4 at: 2.500E-04 8.899E+02
BCC_A2
CEMENTITE_D011
** FCC_A1
Calculated. 3 equilibria
Phase region boundary 5 at: 1.687E-05 8.830E+02
BCC_A2
** CEMENTITE_D011
** FCC_A1
Phase region boundary 6 at: 1.687E-05 8.830E+02
BCC_A2
** FCC_A1
Calculated 29 equilibria
Phase region boundary 7 at: 1.687E-05 8.830E+02
BCC_A2
** CEMENTITE_D011
Calculated.. 10 equilibria
Terminating at axis limit.
Phase region boundary 8 at: 1.687E-05 8.830E+02
BCC_A2
** CEMENTITE_D011
FCC_A1
Calculated. 33 equilibria
Phase region boundary 9 at: 6.844E-03 9.776E+02
** BCC_A2
** CEMENTITE_D011
FCC_A1
Phase region boundary 10 at: 6.844E-03 9.776E+02
** CEMENTITE_D011
FCC_A1
Calculated.. 38 equilibria
Terminating at axis limit.
Phase region boundary 11 at: 6.844E-03 9.776E+02
** BCC_A2
FCC_A1
Calculated 45 equilibria
Phase region boundary 12 at: 6.844E-03 9.776E+02
** BCC_A2
CEMENTITE_D011
FCC_A1
Calculated.. 54 equilibria
Terminating at axis limit.
Phase region boundary 13 at: 1.687E-05 8.830E+02
BCC_A2
CEMENTITE_D011
** FCC_A1
Calculated.. 85 equilibria
Terminating at axis limit.
Phase region boundary 14 at: 2.500E-04 8.899E+02
BCC_A2
CEMENTITE_D011
** FCC_A1
Calculated.. 81 equilibria
Terminating at known equilibrium
Terminating at axis limit.
Phase region boundary 15 at: 6.750E-03 9.542E+02
BCC_A2
CEMENTITE_D011
** FCC_A1
Calculated. 28 equilibria
Terminating at known equilibrium
Phase region boundary 16 at: 6.750E-03 9.542E+02
BCC_A2
CEMENTITE_D011
** FCC_A1
Calculated.. 55 equilibria
Terminating at known equilibrium
Terminating at axis limit.
Phase region boundary 17 at: 1.325E-02 9.705E+02
BCC_A2
CEMENTITE_D011
** FCC_A1
Calculated. 54 equilibria
Terminating at known equilibrium
Phase region boundary 18 at: 1.325E-02 9.705E+02
BCC_A2
CEMENTITE_D011
** FCC_A1
Calculated.. 29 equilibria
Terminating at known equilibrium
Terminating at axis limit.
Phase region boundary 19 at: 1.965E-02 8.100E+02
BCC_A2
 CEMENTITE_D011
** DIAMOND_A4
Calculated.. 15 equilibria
Terminating at known equilibrium
Terminating at axis limit.
Phase region boundary 20 at: 1.965E-02 8.100E+02
BCC_A2
CEMENTITE_D011
** DIAMOND_A4
Calculated.. 3 equilibria
Terminating at known equilibrium
Terminating at axis limit.
Phase region boundary 21 at: 1.975E-02 8.103E+02
BCC_A2
CEMENTITE_D011
** DIAMOND_A4
Calculated.. 15 equilibria
Terminating at known equilibrium
Terminating at axis limit.
Phase region boundary 22 at: 1.975E-02 8.103E+02
BCC_A2
CEMENTITE_D011
** DIAMOND_A4
Calculated.. 3 equilibria
Terminating at known equilibrium
Terminating at axis limit.
Phase region boundary 23 at: 1.009E-03 9.367E+02
BCC_A2
** CEMENTITE_D011
FCC_A1
Calculated. 8 equilibria
Terminating at known equilibrium
Phase region boundary 24 at: 1.009E-03 9.367E+02
BCC_A2
** CEMENTITE_D011
FCC_A1
Calculated. 28 equilibria
Terminating at known equilibrium
Phase region boundary 25 at: 3.542E-03 9.367E+02
BCC_A2
CEMENTITE_D011
** FCC_A1
Calculated. 16 equilibria
Terminating at known equilibrium
Phase region boundary 26 at: 3.542E-03 9.367E+02
BCC_A2
CEMENTITE_D011
** FCC_A1
Calculated.. 68 equilibria
Terminating at known equilibrium
Terminating at axis limit.
Phase region boundary 27 at: 1.020E-03 1.063E+03
** BCC_A2
FCC_A1
Calculated. 32 equilibria
Terminating at known equilibrium
Phase region boundary 28 at: 1.020E-03 1.063E+03
** BCC_A2
FCC_A1
Calculated 22 equilibria
Phase region boundary 29 at: 9.115E-03 1.063E+03
** CEMENTITE_D011
FCC_A1
Calculated. 11 equilibria
Terminating at known equilibrium
Phase region boundary 30 at: 9.115E-03 1.063E+03
** CEMENTITE_D011
FCC_A1
Calculated.. 29 equilibria
Terminating at known equilibrium
Terminating at axis limit.
Phase region boundary 31 at: 1.287E-02 1.190E+03
** CEMENTITE_D011
FCC_A1
Calculated. 36 equilibria
Terminating at known equilibrium
Phase region boundary 32 at: 1.287E-02 1.190E+03
** CEMENTITE_D011
FCC_A1
Calculated.. 4 equilibria
Terminating at known equilibrium
Terminating at axis limit.
Phase region boundary 33 at: 2.500E-04 1.081E+03
** BCC_A2
FCC_A1
Calculated 4 equilibria
Phase region boundary 34 at: 2.500E-04 1.081E+03
** BCC_A2
FCC_A1
Calculated. 28 equilibria
Terminating at known equilibrium
Phase region boundary 35 at: 6.750E-03 9.786E+02
** BCC_A2
FCC_A1
Calculated 48 equilibria
Phase region boundary 36 at: 6.750E-03 9.786E+02
** BCC_A2
FCC_A1
Calculated. 2 equilibria
 Terminating at known equilibrium
Phase region boundary 37 at: 1.325E-02 9.814E+02
** BCC_A2
CEMENTITE_D011
FCC_A1
Calculated. 27 equilibria
Terminating at known equilibrium
Phase region boundary 38 at: 1.325E-02 9.814E+02
** BCC_A2
CEMENTITE_D011
FCC_A1
Calculated.. 29 equilibria
Terminating at known equilibrium
Terminating at axis limit.
Phase region boundary 39 at: 1.287E-02 1.190E+03
** CEMENTITE_D011
FCC_A1
Calculated. 36 equilibria
Terminating at known equilibrium
Phase region boundary 40 at: 1.287E-02 1.190E+03
** CEMENTITE_D011
FCC_A1
Calculated.. 4 equilibria
Terminating at known equilibrium
Terminating at axis limit.
Phase region boundary 41 at: 1.975E-02 9.841E+02
** BCC_A2
CEMENTITE_D011
FCC_A1
Calculated. 53 equilibria
Terminating at known equilibrium
Phase region boundary 42 at: 1.975E-02 9.841E+02
** BCC_A2
CEMENTITE_D011
FCC_A1
Calculated.. 3 equilibria
Terminating at known equilibrium
Terminating at axis limit.
*** BUFFER SAVED ON FILE: c:\jenkins\workspace\dev_pipeline\generate_console_examples\examples\tcex42\tcex42a.POLY3
CPU time for mapping 18 seconds
POLY: po
... the command in full is POST
POLY-3 POSTPROCESSOR VERSION 3.2
Setting automatic diagram axes
POST: s-lab e
... the command in full is SET_LABEL_CURVE_OPTION
POST: s-a-text x n Mass u-fraction C
... the command in full is SET_AXIS_TEXT_STATUS
POST: set-title example 42a
POST:
POST:
POST: SET_EXP_FILE_FORMAT 5
POST: MAKE c:\jenkins\workspace\dev_pipeline\generate_console_examples/unite/distribution\macroResult.exp Y
... the command in full is MAKE_EXPERIMENTAL_DATAFI
POST: SET_EXP_FILE_FORMAT 10
POST:
POST: plot
... the command in full is PLOT_DIAGRAM

POST:
POST:Hit RETURN to continue
POST:
POST: make tcex42 y
... the command in full is MAKE_EXPERIMENTAL_DATAFI
POST:
POST: back
POLY: read tcex42a
... the command in full is READ_WORKSPACES
POLY: s-a-v 1 t 800 1200 10
... the command in full is SET_AXIS_VARIABLE
POLY: s-a-v 2 none
... the command in full is SET_AXIS_VARIABLE
POLY: sa tcex42b y
... the command in full is SAVE_WORKSPACES
POLY: step
... the command in full is STEP_WITH_OPTIONS
Option? /NORMAL/: para

This command calculates a paraequilibrium between two phases.

You must calculate an equilibrium with the overall composition first.
Name of first phase: fcc_a1
Name of second phase: bcc_a2
Fast diffusing component: /C/: C
Fast diffusing component: /NONE/:
Output during stepping is:
axis value, phase amounts, u-fractions of interstitial(s) in phase 1 and 2,
and LNACR value(s) of interstitial(s)
Phase Region from 900.000 for:
BCC_A2
FCC_A1
9.000000E+02 0.176 0.824 4.978820E-02 6.632554E-04 -2.411191E-01
8.900000E+02 0.161 0.839 5.422637E-02 6.913419E-04 -2.814989E-02
8.800000E+02 0.148 0.852 5.873850E-02 7.164862E-04 1.826378E-01
8.700000E+02 0.137 0.863 6.331514E-02 7.386191E-04 3.918139E-01
8.600000E+02 0.127 0.873 6.794785E-02 7.576965E-04 5.998836E-01
8.500000E+02 0.119 0.881 7.262910E-02 7.736968E-04 8.072994E-01
8.400000E+02 0.111 0.889 7.735219E-02 7.866192E-04 1.014471E+00
8.300000E+02 0.105 0.895 8.211115E-02 7.964818E-04 1.221773E+00
8.200000E+02 0.099 0.901 8.690064E-02 8.033198E-04 1.429553E+00
8.100000E+02 0.093 0.907 9.171593E-02 8.071848E-04 1.638132E+00
8.000000E+02 0.089 0.911 9.655277E-02 8.081431E-04 1.847816E+00
Phase Region from 900.000 for:
BCC_A2
FCC_A1
9.000000E+02 0.176 0.824 4.978820E-02 6.632554E-04 -2.411191E-01
9.100000E+02 0.193 0.807 4.543455E-02 6.323238E-04 -4.569199E-01
9.200000E+02 0.214 0.786 4.117723E-02 5.986755E-04 -6.763019E-01
9.300000E+02 0.239 0.761 3.702936E-02 5.624744E-04 -9.001396E-01
9.400000E+02 0.270 0.730 3.300554E-02 5.239251E-04 -1.129464E+00
9.500000E+02 0.308 0.692 2.912186E-02 4.832788E-04 -1.365508E+00
9.600000E+02 0.355 0.645 2.539605E-02 4.408411E-04 -1.609759E+00
9.700000E+02 0.415 0.585 2.184745E-02 3.969810E-04 -1.864037E+00
9.800000E+02 0.493 0.507 1.849705E-02 3.521428E-04 -2.130596E+00
9.900000E+02 0.597 0.403 1.536739E-02 3.068594E-04 -2.412255E+00
1.000000E+03 0.739 0.261 1.248241E-02 2.617708E-04 -2.712568E+00
1.010000E+03 0.942 0.058 9.854299E-03 2.173378E-04 -3.037453E+00
1.020000E+03 1.258 -0.258 7.421605E-03 1.722830E-04 -3.406198E+00
1.030000E+03 1.821 -0.821 5.162033E-03 1.261960E-04 -3.851549E+00
1.040000E+03 3.087 -2.087 3.064308E-03 7.892826E-05 -4.452579E+00
1.050000E+03 8.516 -7.516 1.118312E-03 3.035919E-05 -5.537500E+00
*** Buffer savend on file c:\jenkins\WORKSP~1\DEV_PI~1\GENERA~1\examples\tcex42\TCEX42~2.POL
*** ERROR 3 IN NS01AD: Numerical error
POLY:
POLY: post
POLY-3 POSTPROCESSOR VERSION 3.2
Setting automatic diagram axes
POST: s-d-a x w(*,c)
... the command in full is SET_DIAGRAM_AXIS
COLUMN NUMBER /*/: *
POST: s-d-a y t-k
... the command in full is SET_DIAGRAM_AXIS
POST: s-a-text x n Mass u-fraction C
... the command in full is SET_AXIS_TEXT_STATUS
POST: set-tie 5
... the command in full is SET_TIELINE_STATUS
POST: set-title example 42b
POST: sel-plot new
... the command in full is SELECT_PLOT
POST:
POST:
POST: SET_EXP_FILE_FORMAT 5
POST: MAKE c:\jenkins\workspace\dev_pipeline\generate_console_examples/unite/distribution\macroResult.exp Y
... the command in full is MAKE_EXPERIMENTAL_DATAFI
POST: SET_EXP_FILE_FORMAT 10
POST:
POST: plot
... the command in full is PLOT_DIAGRAM

POST:
POST:Hit RETURN to continue
POST:
POST: ap-e y tcex42
 ... the command in full is APPEND_EXPERIMENTAL_DATA
PROLOGUE NUMBER: /0/: 0
DATASET NUMBER(s): /-1/: 1
POST: s-s x n 0 0.02
... the command in full is SET_SCALING_STATUS
POST: s-s y n 800 1200
... the command in full is SET_SCALING_STATUS
POST: set-title example 42c
POST: sel-plot new
... the command in full is SELECT_PLOT
POST:
POST:
POST: SET_EXP_FILE_FORMAT 5
POST: MAKE c:\jenkins\workspace\dev_pipeline\generate_console_examples/unite/distribution\macroResult.exp Y
... the command in full is MAKE_EXPERIMENTAL_DATAFI
POST: SET_EXP_FILE_FORMAT 10
POST:
POST: plot
... the command in full is PLOT_DIAGRAM

POST:Hit RETURN to continue

POST:
POST: back
POLY: read tcex42b
... the command in full is READ_WORKSPACES
POLY: s-c w(c)=0.01
... the command in full is SET_CONDITION
POLY: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Using global minimization procedure
Calculated 23045 grid points in 0 s
Found the set of lowest grid points in 0 s
Calculated POLY solution 0 s, total time 0 s
POLY: l-e
... the command in full is LIST_EQUILIBRIUM
OUTPUT TO SCREEN OR FILE /SCREEN/:
Options /VWCS/:
Output from POLY-3, equilibrium = 1, label A0 , database: TCFE11
Conditions:
T=900, P=100000, N=1, W(C)=1E-2, W(MN)=2.5E-2
DEGREES OF FREEDOM 0
Temperature 900.00 K ( 626.85 C), Pressure 1.000000E+05
Number of moles of components 1.00000E+00, Mass in grams 5.38780E+01
Total Gibbs energy -3.55310E+04, Enthalpy 2.03102E+04, Volume 7.05497E-06
Component Moles W-Fraction Activity Potential Ref.stat
C 4.4413E-02 1.0000E-02 2.8388E-01 -9.4226E+03 SER
FE 9.3131E-01 9.7500E-01 8.2599E-03 -3.5891E+04 SER
MN 2.4275E-02 2.5000E-02 9.2895E-05 -6.9473E+04 SER
BCC_A2 Status ENTERED Driving force 0.0000E+00
Moles 8.2303E-01, Mass 4.5951E+01, Volume fraction 8.4971E-01 Mass fractions:
FE 9.93109E-01 MN 6.84649E-03 C 4.43634E-05
CEMENTITE_D011 Status ENTERED Driving force 0.0000E+00
Moles 1.7697E-01, Mass 7.9271E+00, Volume fraction 1.5029E-01 Mass fractions:
FE 8.04416E-01 MN 1.28547E-01 C 6.70366E-02
POLY: step
... the command in full is STEP_WITH_OPTIONS
Option? /NORMAL/: para

This command calculates a paraequilibrium between two phases.

You must calculate an equilibrium with the overall composition first.
Name of first phase: fcc_a1
Name of second phase: cementite
Fast diffusing component: /C/: C
Fast diffusing component: /NONE/:
Output during stepping is:
axis value, phase amounts, u-fractions of interstitial(s) in phase 1 and 2,
and LNACR value(s) of interstitial(s)
Phase Region from 900.000 for:
CEMENTITE_D011
FCC_A1
9.000000E+02 0.932 0.068 2.565452E-02 3.333333E-01 -1.153986E+00
8.900000E+02 0.929 0.071 2.464593E-02 3.333333E-01 -1.126044E+00
8.800000E+02 0.926 0.074 2.365344E-02 3.333333E-01 -1.097675E+00
8.700000E+02 0.923 0.077 2.267732E-02 3.333333E-01 -1.068873E+00
8.600000E+02 0.921 0.079 2.171789E-02 3.333333E-01 -1.039635E+00
8.500000E+02 0.918 0.082 2.077544E-02 3.333333E-01 -1.009954E+00
 8.400000E+02 0.915 0.085 1.985030E-02 3.333333E-01 -9.798261E-01
8.300000E+02 0.912 0.088 1.894282E-02 3.333333E-01 -9.492462E-01
8.200000E+02 0.910 0.090 1.805335E-02 3.333333E-01 -9.182089E-01
8.100000E+02 0.907 0.093 1.718224E-02 3.333333E-01 -8.867094E-01
8.000000E+02 0.905 0.095 1.632989E-02 3.333333E-01 -8.547425E-01
Phase Region from 900.000 for:
CEMENTITE_D011
FCC_A1
9.000000E+02 0.932 0.068 2.565452E-02 3.333333E-01 -1.153986E+00
9.100000E+02 0.935 0.065 2.667894E-02 3.333333E-01 -1.181505E+00
9.200000E+02 0.939 0.061 2.771894E-02 3.333333E-01 -1.208606E+00
9.300000E+02 0.942 0.058 2.877430E-02 3.333333E-01 -1.235294E+00
9.400000E+02 0.945 0.055 2.984478E-02 3.333333E-01 -1.261573E+00
9.500000E+02 0.949 0.051 3.093020E-02 3.333333E-01 -1.287447E+00
9.600000E+02 0.952 0.048 3.203036E-02 3.333333E-01 -1.312922E+00
9.700000E+02 0.956 0.044 3.314510E-02 3.333333E-01 -1.338000E+00
9.800000E+02 0.959 0.041 3.427427E-02 3.333333E-01 -1.362687E+00
9.900000E+02 0.963 0.037 3.541772E-02 3.333333E-01 -1.386986E+00
1.000000E+03 0.967 0.033 3.657534E-02 3.333333E-01 -1.410901E+00
1.010000E+03 0.970 0.030 3.774702E-02 3.333333E-01 -1.434437E+00
1.020000E+03 0.974 0.026 3.893267E-02 3.333333E-01 -1.457595E+00
1.030000E+03 0.978 0.022 4.013222E-02 3.333333E-01 -1.480381E+00
1.040000E+03 0.982 0.018 4.134560E-02 3.333333E-01 -1.502798E+00
1.050000E+03 0.987 0.013 4.257278E-02 3.333333E-01 -1.524849E+00
1.060000E+03 0.991 0.009 4.381372E-02 3.333333E-01 -1.546537E+00
1.070000E+03 0.995 0.005 4.506840E-02 3.333333E-01 -1.567865E+00
1.080000E+03 1.000 0.000 4.633683E-02 3.333333E-01 -1.588837E+00
1.090000E+03 1.004 -0.004 4.761902E-02 3.333333E-01 -1.609455E+00
1.100000E+03 1.009 -0.009 4.891500E-02 3.333333E-01 -1.629722E+00
1.110000E+03 1.013 -0.013 5.022480E-02 3.333333E-01 -1.649641E+00
1.120000E+03 1.018 -0.018 5.154847E-02 3.333333E-01 -1.669214E+00
1.130000E+03 1.023 -0.023 5.288611E-02 3.333333E-01 -1.688443E+00
1.140000E+03 1.028 -0.028 5.423778E-02 3.333333E-01 -1.707332E+00
1.150000E+03 1.033 -0.033 5.560358E-02 3.333333E-01 -1.725881E+00
1.160000E+03 1.038 -0.038 5.698363E-02 3.333333E-01 -1.744093E+00
1.170000E+03 1.043 -0.043 5.837804E-02 3.333333E-01 -1.761970E+00
1.180000E+03 1.049 -0.049 5.978696E-02 3.333333E-01 -1.779514E+00
1.190000E+03 1.054 -0.054 6.121053E-02 3.333333E-01 -1.796726E+00
1.200000E+03 1.060 -0.060 6.264893E-02 3.333333E-01 -1.813608E+00
*** Buffer savend on file c:\jenkins\WORKSP~1\DEV_PI~1\GENERA~1\examples\tcex42\TCEX42~2.POL
POLY:
POLY: post
POLY-3 POSTPROCESSOR VERSION 3.2
Setting automatic diagram axes
POST: s-d-a x w(*,c)
... the command in full is SET_DIAGRAM_AXIS
COLUMN NUMBER /*/: *
POST: s-d-a y t-k
... the command in full is SET_DIAGRAM_AXIS
POST: s-a-text x n Mass u-fraction C
... the command in full is SET_AXIS_TEXT_STATUS
POST: set-tie 5
... the command in full is SET_TIELINE_STATUS
POST: set-tit example 42d
... the command in full is SET_TITLE
POST: app-e n
... the command in full is APPEND_EXPERIMENTAL_DATA
POST: sel-plot new
... the command in full is SELECT_PLOT
POST:
POST:
POST: SET_EXP_FILE_FORMAT 5
POST: MAKE c:\jenkins\workspace\dev_pipeline\generate_console_examples/unite/distribution\macroResult.exp Y
... the command in full is MAKE_EXPERIMENTAL_DATAFI
POST: SET_EXP_FILE_FORMAT 10
POST:
POST: plot
... the command in full is PLOT_DIAGRAM

POST:
POST:Hit RETURN to continue
POST:
POST: app-e y tcex42
... the command in full is APPEND_EXPERIMENTAL_DATA
PROLOGUE NUMBER: /0/: 0
DATASET NUMBER(s): /-1/: 1
POST: s-s x n 0 0.02
... the command in full is SET_SCALING_STATUS
POST: set-title example 42e
POST: sel-plot new
... the command in full is SELECT_PLOT
POST:
POST:
POST: SET_EXP_FILE_FORMAT 5
POST: MAKE c:\jenkins\workspace\dev_pipeline\generate_console_examples/unite/distribution\macroResult.exp Y
... the command in full is MAKE_EXPERIMENTAL_DATAFI
POST: SET_EXP_FILE_FORMAT 10
POST:
POST: plot
... the command in full is PLOT_DIAGRAM

POST:
POST: set-inter
... the command in full is SET_INTERACTIVE_MODE
POST:
tcex43

SYS:About

Thermo-Calc / DICTRA is software package for calculation of phase diagrams,

simulation of phase transformation kinetics and much more.

Copyright Foundation for Computational Thermodynamics,

Stockholm, Sweden

Software running on Windows 64-bit wordlength

Compiler: unknown compiler
License library version: 9.7.0.0036
Linked: Tue Oct 15 12:24:46 2024

SYS:SYS:MACRO
SYS: set-echo
SYS:
SYS: @@ Paraequilibrium calculation - Formation of
SYS: @@ Para-pearlite - Isothermal
SYS:
SYS: @@ This example uses an Fe-Mn-C system at 700 C to show a
SYS: @@ paraequilibrium calculation where there is formation of
SYS: @@ para-pearlite. It is an isothermal calculation and shows
SYS: @@ the Step_with_Options command.
SYS:
SYS: @@ Note that a TCFE database license is required to run
SYS: @@ the example.
SYS:
SYS: set-log ex43,,,
SYS: go p-3
... the command in full is GOTO_MODULE
15:49:10,971 [Thread-0] INFO LicenseManager: Initializing user: [email protected]
15:49:10,981 [Thread-0] INFO LicenseController: Running License Spring in DEV environment.
15:49:12,072 [Thread-0] INFO LicenseManager: There is an activated standalone license for [email protected] for TC-
Application
15:49:12,073 [Thread-0] INFO StandaloneLicenseController: Checking out license for: Thermo-Calc

POLY version 3.32

POLY: def-mater
... the command in full is DEFINE_MATERIAL
THERMODYNAMIC DATABASE module
Database folder:
C:\jenkins\workspace\dev_pipeline\generate_console_examples\databases\data
Current database: Steels/Fe-Alloys v11.0

VA /- DEFINED
DICTRA_FCC_A1 REJECTED
Database /TCFE11/: tcfe11
Major element or alloy: fe
Composition input in mass (weight percent? /Y/: Y
1st alloying element: c 0.1
2nd alloying element: mn 2
Next alloying element:
Temperature (C /1000/: 700
VA /- DEFINED
DICTRA_FCC_A1 REJECTED
REINITIATING GES .....
... the command in full is DEFINE_ELEMENTS
FE DEFINED
... the command in full is DEFINE_ELEMENTS
C DEFINED
... the command in full is DEFINE_ELEMENTS
MN DEFINED

This database has following phases for the defined system

GAS:G LIQUID:L BCC_A2

A2_BCC BCC_B2 FCC_A1
A1_FCC FCC_L12 HCP_A3
CBCC_A12 CUB_A13 DIAMOND_A4
GRAPHITE_A9 CEMENTITE_D011 M23C6_D84
M7C3_D101 M5C2 KSI_CARBIDE
FE4N_LP1 C14_LAVES C15_LAVES
G_PHASE NBNI3_D0A CUZN_EPSILON
AL5FE4
Reject phase(s) /NONE/: graphite m5c2
GRAPHITE_A9 M5C2 REJECTED
Reject phase(s) /NONE/: NONE
Restore phase(s): /NONE/: NONE

........................................................

The following phases are retained in this system:

GAS:G LIQUID:L BCC_A2
A2_BCC BCC_B2 FCC_A1
A1_FCC FCC_L12 HCP_A3
CBCC_A12 CUB_A13 DIAMOND_A4
CEMENTITE_D011 M23C6_D84 M7C3_D101
KSI_CARBIDE FE4N_LP1 C14_LAVES
C15_LAVES G_PHASE NBNI3_D0A
CUZN_EPSILON AL5FE4

........................................................

OK? /Y/: Y
15:49:13,906 [Thread-0] INFO JavaWrapper: *** Invoking Gibbs Energy System v6 ***
ELEMENTS .....
SPECIES ......
PHASES .......
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
 ... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
PARAMETERS ...
FUNCTIONS ....
Use the command LIST_REFERENCES to see the list of references for assessed data
-OK-
Should any phase have a miscibility gap check? /N/: N
Using global minimization procedure
Calculated 23045 grid points in 6 s
Found the set of lowest grid points in 0 s
Calculated POLY solution 1 s, total time 7 s
POLY: l-e
... the command in full is LIST_EQUILIBRIUM
OUTPUT TO SCREEN OR FILE /SCREEN/:
Options /VWCS/: VWCS
Output from POLY-3, equilibrium = 1, label A0 , database: TCFE11
Conditions:
T=973.15, W(C)=1E-3, W(MN)=2E-2, P=100000, N=1
DEGREES OF FREEDOM 0
Temperature 973.15 K ( 700.00 C), Pressure 1.000000E+05
Number of moles of components 1.00000E+00, Mass in grams 5.56256E+01
Total Gibbs energy -4.11743E+04, Enthalpy 2.45990E+04, Volume 7.28130E-06
Component Moles W-Fraction Activity Potential Ref.stat
C 4.6312E-03 1.0000E-03 1.2685E-01 -1.6706E+04 SER
FE 9.7512E-01 9.7900E-01 6.6201E-03 -4.0599E+04 SER
MN 2.0250E-02 2.0000E-02 1.0065E-04 -7.4471E+04 SER
BCC_A2 Status ENTERED Driving force 0.0000E+00
Moles 7.8411E-01, Mass 4.3770E+01, Volume fraction 7.8786E-01 Mass fractions:
FE 9.87020E-01 MN 1.29127E-02 C 6.70791E-05
FCC_A1 Status ENTERED Driving force 0.0000E+00
Moles 2.1589E-01, Mass 1.1855E+01, Volume fraction 2.1214E-01 Mass fractions:
FE 9.49389E-01 MN 4.61663E-02 C 4.44436E-03
POLY:
POLY: @@ Change the status of component C to SPECIAL and work
POLY: @@ with u-fractions
POLY: c-s comp c
... the command in full is CHANGE_STATUS
Status: /ENTERED/: spec
POLY: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Using global minimization procedure
Found the set of lowest grid points in 0 s
Calculated POLY solution 1 s, total time 1 s
POLY:
POLY: s-a-v 1 w(c) 0 0.08
... the command in full is SET_AXIS_VARIABLE
Increment /.002/: 2.5E-04
POLY: s-a-v 2 w(mn) 0 0.1
... the command in full is SET_AXIS_VARIABLE
Increment /.0025/: .0025
POLY: l-a-v
... the command in full is LIST_AXIS_VARIABLE
Axis No 1: W(C) Min: 0 Max: 8E-2 Inc: 2.5E-4
Axis No 2: W(MN) Min: 0 Max: 0.1 Inc: 2.5E-3
POLY: save tcex43a y
... the command in full is SAVE_WORKSPACES
POLY: map
Version S mapping is selected
Generating start equilibrium 1
Generating start equilibrium 2
Generating start equilibrium 3
Generating start equilibrium 4
Generating start equilibrium 5
Generating start equilibrium 6
Generating start equilibrium 7
Generating start equilibrium 8
Generating start equilibrium 9
Generating start equilibrium 10
Generating start equilibrium 11
Generating start equilibrium 12
Organizing start points
Using ADDED start equilibria
Working hard
Working hard
Generating start point 1
Generating start point 2
Generating start point 3
Generating start point 4
Generating start point 5
Generating start point 6
Generating start point 7
Generating start point 8
Generating start point 9
Generating start point 10
Working hard
Working hard
Generating start point 11
Generating start point 12
Generating start point 13
Generating start point 14
Generating start point 15
Generating start point 16
Generating start point 17
Generating start point 18
Generating start point 19
Generating start point 20
Working hard
Phase region boundary 1 at: 3.082E-02 1.597E-02
BCC_A2
** CEMENTITE_D011
Calculated 17 equilibria
Phase region boundary 2 at: 3.082E-02 1.597E-02
 BCC_A2
** CEMENTITE_D011
Calculated. 12 equilibria
Phase region boundary 3 at: 3.082E-02 4.346E-02
BCC_A2
** CEMENTITE_D011
** FCC_A1
Phase region boundary 4 at: 3.349E-03 1.844E-02
BCC_A2
** FCC_A1
Calculated 33 equilibria
Phase region boundary 5 at: 3.506E-02 5.674E-02
CEMENTITE_D011
** FCC_A1
Calculated.. 48 equilibria
Terminating at axis limit.
Phase region boundary 6 at: 3.082E-02 4.346E-02
BCC_A2
** CEMENTITE_D011
Calculated 31 equilibria
Phase region boundary 7 at: 3.082E-02 1.597E-02
BCC_A2
** CEMENTITE_D011
Calculated 17 equilibria
Phase region boundary 8 at: 3.082E-02 1.597E-02
BCC_A2
** CEMENTITE_D011
Calculated. 12 equilibria
Terminating at known equilibrium
Phase region boundary 9 at: 3.082E-02 2.819E-03
BCC_A2
** CEMENTITE_D011
Calculated 12 equilibria
Phase region boundary 10 at: 3.082E-02 2.819E-03
BCC_A2
** CEMENTITE_D011
Calculated. 18 equilibria
Terminating at known equilibrium
Phase region boundary 11 at: 3.082E-02 1.539E-03
BCC_A2
** CEMENTITE_D011
Calculated 13 equilibria
Phase region boundary 12 at: 3.082E-02 1.539E-03
BCC_A2
** CEMENTITE_D011
Calculated. 18 equilibria
Terminating at known equilibrium
Phase region boundary 13 at: 4.555E-04 4.440E-02
BCC_A2
** FCC_A1
Calculated. 18 equilibria
Terminating at known equilibrium
Phase region boundary 14 at: 4.555E-04 4.440E-02
BCC_A2
** FCC_A1
Calculated 15 equilibria
Phase region boundary 15 at: 1.376E-04 4.678E-02
** BCC_A2
FCC_A1
Calculated. 19 equilibria
Terminating at known equilibrium
Phase region boundary 16 at: 1.376E-04 4.678E-02
** BCC_A2
FCC_A1
Calculated 16 equilibria
Phase region boundary 17 at: 3.479E-02 1.686E-01
** CEMENTITE_D011
FCC_A1
Calculated. 46 equilibria
Terminating at known equilibrium
Phase region boundary 18 at: 3.479E-02 1.686E-01
** CEMENTITE_D011
FCC_A1
Calculated.. 3 equilibria
Terminating at axis limit.
Phase region boundary 19 at: 3.478E-02 1.711E-01
** CEMENTITE_D011
FCC_A1
Calculated. 47 equilibria
Terminating at known equilibrium
Phase region boundary 20 at: 1.264E-04 4.686E-02
** BCC_A2
FCC_A1
Calculated 9 equilibria
Phase region boundary 21 at: 1.264E-04 4.686E-02
** BCC_A2
FCC_A1
Calculated. 14 equilibria
Terminating at known equilibrium
Phase region boundary 22 at: 3.491E-02 1.118E-01
** CEMENTITE_D011
FCC_A1
Calculated. 24 equilibria
Terminating at known equilibrium
Phase region boundary 23 at: 3.491E-02 1.118E-01
 ** CEMENTITE_D011
FCC_A1
Calculated.. 26 equilibria
Terminating at axis limit.
Phase region boundary 24 at: 3.478E-02 1.718E-01
** CEMENTITE_D011
FCC_A1
Calculated. 48 equilibria
Terminating at known equilibrium
Phase region boundary 25 at: 3.501E-02 7.506E-02
** CEMENTITE_D011
FCC_A1
Calculated. 9 equilibria
Terminating at known equilibrium
Phase region boundary 26 at: 3.501E-02 7.506E-02
** CEMENTITE_D011
FCC_A1
Calculated.. 40 equilibria
Terminating at axis limit.
Phase region boundary 27 at: 3.478E-02 1.701E-01
** CEMENTITE_D011
FCC_A1
Calculated. 47 equilibria
Terminating at known equilibrium
*** BUFFER SAVED ON FILE: c:\jenkins\workspace\dev_pipeline\generate_console_examples\examples\tcex43\tcex43a.POLY3
CPU time for mapping 9 seconds
POLY:
POLY: post
POLY-3 POSTPROCESSOR VERSION 3.2
Setting automatic diagram axes
POST: s-lab e
... the command in full is SET_LABEL_CURVE_OPTION
POST: set-title example 43a
POST: s-ax-text x N Mass u-fraction C
... the command in full is SET_AXIS_TEXT_STATUS
POST: s-ax-text y N Mass u-fraction Mn
... the command in full is SET_AXIS_TEXT_STATUS
POST:
POST: SET_EXP_FILE_FORMAT 5
POST: MAKE c:\jenkins\workspace\dev_pipeline\generate_console_examples/unite/distribution\macroResult.exp Y
... the command in full is MAKE_EXPERIMENTAL_DATAFI
POST: SET_EXP_FILE_FORMAT 10
POST:
POST: plot
... the command in full is PLOT_DIAGRAM

POST:
POST:Hit RETURN to continue
POST:
POST: make tcex43 y
... the command in full is MAKE_EXPERIMENTAL_DATAFI
POST: b
... the command in full is BACK
POLY: read tcex43a
... the command in full is READ_WORKSPACES
POLY: s-a-v 1 w(mn) 0 0.1
... the command in full is SET_AXIS_VARIABLE
Increment /.0025/: .0025
POLY: s-a-v 2 none
... the command in full is SET_AXIS_VARIABLE
POLY: save tcex43b y
... the command in full is SAVE_WORKSPACES
POLY: step
... the command in full is STEP_WITH_OPTIONS
Option? /NORMAL/: para

This command calculates a paraequilibrium between two phases.

You must calculate an equilibrium with the overall composition first.
Name of first phase: fcc_a1
Name of second phase: bcc_a2
Fast diffusing component: /C/: C
Fast diffusing component: /NONE/:
Output during stepping is:
axis value, phase amounts, u-fractions of interstitial(s) in phase 1 and 2,
and LNACR value(s) of interstitial(s)
 Phase Region from 0.200000E-01 for:
BCC_A2
FCC_A1
2.000000E-02 0.165 0.835 2.571891E-02 4.926050E-04 -1.658137E+00
1.750000E-02 0.148 0.852 2.818409E-02 5.501102E-04 -1.529404E+00
1.500000E-02 0.134 0.866 3.064279E-02 6.094293E-04 -1.408661E+00
1.250000E-02 0.123 0.877 3.309442E-02 6.705749E-04 -1.294692E+00
1.000000E-02 0.112 0.888 3.553901E-02 7.335731E-04 -1.186526E+00
7.500000E-03 0.104 0.896 3.797641E-02 7.984452E-04 -1.083396E+00
5.000000E-03 0.096 0.904 4.040649E-02 8.652122E-04 -9.846802E-01
2.500000E-03 0.089 0.911 4.282917E-02 9.338953E-04 -8.898660E-01
2.500000E-09 0.082 0.918 4.524437E-02 1.004515E-03 -7.985285E-01
Phase Region from 0.200000E-01 for:
BCC_A2
FCC_A1
2.000000E-02 0.165 0.835 2.571891E-02 4.926050E-04 -1.658137E+00
2.250000E-02 0.185 0.815 2.324733E-02 4.368885E-04 -1.796470E+00
2.500000E-02 0.209 0.791 2.076966E-02 3.829392E-04 -1.946558E+00
2.750000E-02 0.240 0.760 1.828626E-02 3.307359E-04 -2.111382E+00
3.000000E-02 0.281 0.719 1.579754E-02 2.802573E-04 -2.295244E+00
3.250000E-02 0.338 0.662 1.330400E-02 2.314820E-04 -2.504681E+00
3.500000E-02 0.420 0.580 1.080620E-02 1.843887E-04 -2.750349E+00
3.750000E-02 0.552 0.448 8.304797E-03 1.389562E-04 -3.051429E+00
4.000000E-02 0.798 0.202 5.800548E-03 9.516350E-05 -3.448165E+00
4.250000E-02 1.418 -0.418 3.294329E-03 5.298938E-05 -4.051824E+00
4.500000E-02 5.984 -4.984 7.871532E-04 1.241291E-05 -5.521312E+00
*** Buffer savend on file c:\jenkins\WORKSP~1\DEV_PI~1\GENERA~1\examples\tcex43\tcex43b.POLY3
*** ERROR 3 IN NS01AD: Numerical error
POLY: po
... the command in full is POST
POLY-3 POSTPROCESSOR VERSION 3.2
Setting automatic diagram axes
POST: s-d-a x w(*,c)
... the command in full is SET_DIAGRAM_AXIS
COLUMN NUMBER /*/: *
POST: s-d-a y w(*,mn)
... the command in full is SET_DIAGRAM_AXIS
COLUMN NUMBER /*/: *
POST: set-tie 5
... the command in full is SET_TIELINE_STATUS
POST: set-title example 43b
POST: s-ax-text x N Mass u-fraction C
... the command in full is SET_AXIS_TEXT_STATUS
POST: s-ax-text y N Mass u-fraction Mn
... the command in full is SET_AXIS_TEXT_STATUS
POST: sel-plot new
... the command in full is SELECT_PLOT
POST:
POST:
POST: SET_EXP_FILE_FORMAT 5
POST: MAKE c:\jenkins\workspace\dev_pipeline\generate_console_examples/unite/distribution\macroResult.exp Y
... the command in full is MAKE_EXPERIMENTAL_DATAFI
POST: SET_EXP_FILE_FORMAT 10
POST:
POST: plot
... the command in full is PLOT_DIAGRAM

POST:
POST:Hit RETURN to continue
POST:
POST: app y tcex43
... the command in full is APPEND_EXPERIMENTAL_DATA
PROLOGUE NUMBER: /0/: 0
DATASET NUMBER(s): /-1/: 1
POST: s-s x n 0 0.01
... the command in full is SET_SCALING_STATUS
POST: s-s y n 0 0.08
... the command in full is SET_SCALING_STATUS
POST: set-title example 43c
POST: sel-plot new
... the command in full is SELECT_PLOT
POST:
POST:
POST: SET_EXP_FILE_FORMAT 5
POST: MAKE c:\jenkins\workspace\dev_pipeline\generate_console_examples/unite/distribution\macroResult.exp Y
... the command in full is MAKE_EXPERIMENTAL_DATAFI
POST: SET_EXP_FILE_FORMAT 10
POST:
POST: plot
 ... the command in full is PLOT_DIAGRAM

POST:
POST:Hit RETURN to continue
POST:
POST: b
... the command in full is BACK
POLY: read tcex43b
... the command in full is READ_WORKSPACES
POLY: l-c
... the command in full is LIST_CONDITIONS
T=973.15, W(C)=1E-3, W(MN)=2E-2, P=100000, N=1
DEGREES OF FREEDOM 0
POLY: s-c w(c)=0.008 w(mn)=0.07
... the command in full is SET_CONDITION
POLY: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Using global minimization procedure
Calculated 23045 grid points in 0 s
Found the set of lowest grid points in 0 s
Calculated POLY solution 1 s, total time 1 s
POLY: l-e
... the command in full is LIST_EQUILIBRIUM
OUTPUT TO SCREEN OR FILE /SCREEN/:
Options /VWCS/: VWCS
Output from POLY-3, equilibrium = 1, label A0 , database: TCFE11
Conditions:
T=973.15, W(C)=8E-3, W(MN)=7E-2, P=100000, N=1
DEGREES OF FREEDOM 0
Temperature 973.15 K ( 700.00 C), Pressure 1.000000E+05
Number of moles of components 1.00000E+00, Mass in grams 5.42144E+01
Total Gibbs energy -4.19930E+04, Enthalpy 2.75209E+04, Volume 7.10745E-06
Component Moles W-Fraction Activity Potential Ref.stat
C 3.5823E-02 8.0000E-03 1.7546E-01 -1.4082E+04 SER
FE 8.9565E-01 9.3000E-01 6.4327E-03 -4.0831E+04 SER
MN 6.8530E-02 7.0000E-02 1.4062E-04 -7.1765E+04 SER
FCC_A1 Status ENTERED Driving force 0.0000E+00
Moles 9.6765E-01, Mass 5.2767E+01, Volume fraction 9.7259E-01 Mass fractions:
FE 9.27196E-01 MN 6.64901E-02 C 6.31349E-03
CEMENTITE_D011 Status ENTERED Driving force 0.0000E+00
Moles 3.2348E-02, Mass 1.4478E+00, Volume fraction 2.7412E-02 Mass fractions:
FE 7.55790E-01 MN 1.77119E-01 C 6.70903E-02
POLY: advanced
... the command in full is ADVANCED_OPTIONS
Which option? /STEP_AND_MAP/: para

This command calculates a paraequilibrium between two phases.

You must calculate an equilibrium with the overall composition first.
Name of first phase: fcc_a1
Name of second phase: cementite
Fast diffusing component: /C/: C
Fast diffusing component: /NONE/:
NP(FCC_A1) = 0.9930 with U-fractions C = 3.50635E-02
NP(CEMENTITE) = 0.0070 with U-fractions C = 3.33333E-01
All other compositions the same in both phases
Note: LIST-EQUILIBRIUM is not relevant
POLY: step
... the command in full is STEP_WITH_OPTIONS
Option? /NORMAL/: para

This command calculates a paraequilibrium between two phases.

You must calculate an equilibrium with the overall composition first.
Name of first phase: fcc_a1
Name of second phase: cementite
Fast diffusing component: /C/: C
Fast diffusing component: /NONE/:
Output during stepping is:
axis value, phase amounts, u-fractions of interstitial(s) in phase 1 and 2,
and LNACR value(s) of interstitial(s)
Phase Region from 0.700000E-01 for:
CEMENTITE_D011
FCC_A1
7.000000E-02 0.993 0.007 3.506346E-02 3.333333E-01 -1.531026E+00
6.750000E-02 0.993 0.007 3.497293E-02 3.333333E-01 -1.520657E+00
6.500000E-02 0.992 0.008 3.488283E-02 3.333333E-01 -1.510297E+00
6.250000E-02 0.992 0.008 3.479317E-02 3.333333E-01 -1.499947E+00
 6.000000E-02 0.992 0.008 3.470394E-02 3.333333E-01 -1.489605E+00
5.750000E-02 0.992 0.008 3.461515E-02 3.333333E-01 -1.479273E+00
5.500000E-02 0.991 0.009 3.452678E-02 3.333333E-01 -1.468950E+00
5.250000E-02 0.991 0.009 3.443884E-02 3.333333E-01 -1.458637E+00
5.000000E-02 0.991 0.009 3.435133E-02 3.333333E-01 -1.448333E+00
4.750000E-02 0.990 0.010 3.426425E-02 3.333333E-01 -1.438038E+00
4.500000E-02 0.990 0.010 3.417758E-02 3.333333E-01 -1.427753E+00
4.250000E-02 0.990 0.010 3.409134E-02 3.333333E-01 -1.417478E+00
4.000000E-02 0.989 0.011 3.400552E-02 3.333333E-01 -1.407212E+00
3.750000E-02 0.989 0.011 3.392011E-02 3.333333E-01 -1.396955E+00
3.500000E-02 0.989 0.011 3.383511E-02 3.333333E-01 -1.386709E+00
3.250000E-02 0.989 0.011 3.375053E-02 3.333333E-01 -1.376471E+00
3.000000E-02 0.988 0.012 3.366636E-02 3.333333E-01 -1.366244E+00
2.750000E-02 0.988 0.012 3.358260E-02 3.333333E-01 -1.356026E+00
2.500000E-02 0.988 0.012 3.349924E-02 3.333333E-01 -1.345819E+00
2.250000E-02 0.988 0.012 3.341629E-02 3.333333E-01 -1.335621E+00
2.000000E-02 0.987 0.013 3.333374E-02 3.333333E-01 -1.325433E+00
1.750000E-02 0.987 0.013 3.325159E-02 3.333333E-01 -1.315254E+00
1.500000E-02 0.987 0.013 3.316983E-02 3.333333E-01 -1.305087E+00
1.250000E-02 0.986 0.014 3.308848E-02 3.333333E-01 -1.294928E+00
1.000000E-02 0.986 0.014 3.300753E-02 3.333333E-01 -1.284780E+00
7.500000E-03 0.986 0.014 3.292696E-02 3.333333E-01 -1.274642E+00
5.000000E-03 0.986 0.014 3.284679E-02 3.333333E-01 -1.264514E+00
2.500000E-03 0.985 0.015 3.276701E-02 3.333333E-01 -1.254396E+00
2.500000E-09 0.985 0.015 3.268761E-02 3.333333E-01 -1.244288E+00
Phase Region from 0.700000E-01 for:
CEMENTITE_D011
FCC_A1
7.000000E-02 0.993 0.007 3.506346E-02 3.333333E-01 -1.531026E+00
7.250000E-02 0.993 0.007 3.515444E-02 3.333333E-01 -1.541404E+00
7.500000E-02 0.994 0.006 3.524586E-02 3.333333E-01 -1.551791E+00
7.750000E-02 0.994 0.006 3.533773E-02 3.333333E-01 -1.562187E+00
8.000000E-02 0.994 0.006 3.543004E-02 3.333333E-01 -1.572592E+00
8.250000E-02 0.995 0.005 3.552280E-02 3.333333E-01 -1.583006E+00
8.500000E-02 0.995 0.005 3.561601E-02 3.333333E-01 -1.593429E+00
8.750000E-02 0.995 0.005 3.570967E-02 3.333333E-01 -1.603861E+00
9.000000E-02 0.995 0.005 3.580380E-02 3.333333E-01 -1.614302E+00
9.250000E-02 0.996 0.004 3.589837E-02 3.333333E-01 -1.624751E+00
9.500000E-02 0.996 0.004 3.599341E-02 3.333333E-01 -1.635209E+00
9.750000E-02 0.996 0.004 3.608891E-02 3.333333E-01 -1.645676E+00
1.000000E-01 0.997 0.003 3.618487E-02 3.333333E-01 -1.656152E+00
*** Buffer savend on file c:\jenkins\WORKSP~1\DEV_PI~1\GENERA~1\examples\tcex43\tcex43b.POLY3
POLY: po
... the command in full is POST
POLY-3 POSTPROCESSOR VERSION 3.2
POST: s-d-a x w(*,c)
... the command in full is SET_DIAGRAM_AXIS
COLUMN NUMBER /*/: *
POST: s-d-a y w(*,mn)
... the command in full is SET_DIAGRAM_AXIS
COLUMN NUMBER /*/: *
POST: set-tie 5
... the command in full is SET_TIELINE_STATUS
POST: set-title example 43d
POST: s-ax-text x N Mass u-fraction C
... the command in full is SET_AXIS_TEXT_STATUS
POST: s-ax-text y N Mass u-fraction Mn
... the command in full is SET_AXIS_TEXT_STATUS
POST: app-e n
... the command in full is APPEND_EXPERIMENTAL_DATA
POST: sel-plot new
... the command in full is SELECT_PLOT
POST:
POST:
POST: SET_EXP_FILE_FORMAT 5
POST: MAKE c:\jenkins\workspace\dev_pipeline\generate_console_examples/unite/distribution\macroResult.exp Y
... the command in full is MAKE_EXPERIMENTAL_DATAFI
POST: SET_EXP_FILE_FORMAT 10
POST:
POST: plot
... the command in full is PLOT_DIAGRAM

POST:
POST:
POST:Hit RETURN to continue
POST:
POST: s-s x n 0 0.01
... the command in full is SET_SCALING_STATUS
POST: s-s y n 0 0.10
... the command in full is SET_SCALING_STATUS
POST: app-e y tcex43
 ... the command in full is APPEND_EXPERIMENTAL_DATA
PROLOGUE NUMBER: /0/: 0
DATASET NUMBER(s): /-1/: 1
POST: set-title example 43e
POST: sel-plot new
... the command in full is SELECT_PLOT
POST:
POST:
POST: SET_EXP_FILE_FORMAT 5
POST: MAKE c:\jenkins\workspace\dev_pipeline\generate_console_examples/unite/distribution\macroResult.exp Y
... the command in full is MAKE_EXPERIMENTAL_DATAFI
POST: SET_EXP_FILE_FORMAT 10
POST:
POST: plot
... the command in full is PLOT_DIAGRAM

POST:
POST: set-inter
... the command in full is SET_INTERACTIVE_MODE
POST:
tcex44

SYS:About

Thermo-Calc / DICTRA is software package for calculation of phase diagrams,

simulation of phase transformation kinetics and much more.

Copyright Foundation for Computational Thermodynamics,

Stockholm, Sweden

Software running on Windows 64-bit wordlength

Compiler: unknown compiler
License library version: 9.7.0.0036
Linked: Tue Oct 15 12:24:46 2024

SYS:SYS:MACRO
SYS:
SYS: @@ Exploring variables and functions.
SYS:
SYS: @@ This example uses variables and functions to predict
SYS: @@ properties e.g. proof strength for an austenitic
SYS: @@ stainless steel at elevated temperatures (20-550 C).
SYS: @@ The example was created using an expression from
SYS: @@ Eliasson, J., and Sandström, R. (2000). 'Proof
SYS: @@ strength values for austenitic stainless steels at
SYS: @@ elevated temperatures', Steel Research, 71(6–7), 249–254.
SYS: @@ Note that a TCFE database license is required to run
SYS: @@ the example.
SYS:
SYS: @@ Note that in Graphical Mode there is a Yield Strength
SYS: @@ Property Model that does not require user input of
SYS: @@ empirical functions.
SYS:
SYS: go da
15:50:31,022 [Thread-0] INFO LicenseManager: Initializing user: [email protected]
15:50:31,034 [Thread-0] INFO LicenseController: Running License Spring in DEV environment.
15:50:32,171 [Thread-0] INFO LicenseManager: There is an activated standalone license for [email protected] for TC-
Application
THERMODYNAMIC DATABASE module
Database folder:
C:\jenkins\workspace\dev_pipeline\generate_console_examples\databases\data
Current database: Steels/Fe-Alloys v11.0

VA /- DEFINED
DICTRA_FCC_A1 REJECTED
TDB_TCFE11: sw tcfe11
TDB_TCFE11: def-sys
ELEMENTS: fe c si mn cr ni mo cu n
FE C SI
MN CR NI
MO CU N
DEFINED
TDB_TCFE11: get
15:50:33,777 [Thread-0] INFO JavaWrapper: *** Invoking Gibbs Energy System v6 ***
REINITIATING GES .....
ELEMENTS .....
SPECIES ......
PHASES .......
Creating a new composition set FCC_A1#2
Creating a new composition set HCP_A3#2
PARAMETERS ...
FUNCTIONS ....
Use the command LIST_REFERENCES to see the list of references for assessed data
-OK-
TDB_TCFE11:
TDB_TCFE11: go p-3
15:50:40,712 [Thread-0] INFO StandaloneLicenseController: Checking out license for: Thermo-Calc

POLY version 3.32

POLY:
POLY: s-c p=1e5,n=1,t=1353
POLY: s-c w(c)=0.0009,w(n)=0.0007,w(cr)=.246,w(ni)=0.2,w(mn)=0.013
POLY: s-c w(si)=0.013,w(cu)=0.0024,w(mo)=0.003
POLY: l-c
P=100000, N=1, T=1353, W(C)=9E-4, W(N)=7E-4, W(CR)=0.246, W(NI)=0.2,
W(MN)=1.3E-2, W(SI)=1.3E-2, W(CU)=2.4E-3, W(MO)=3E-3
DEGREES OF FREEDOM 0
POLY: c-e
Using global minimization procedure
Calculated 51488 grid points in 11 s
Found the set of lowest grid points in 0 s
Calculated POLY solution 2 s, total time 13 s
POLY: l-e
OUTPUT TO SCREEN OR FILE /SCREEN/:
Options /VWCS/: VWCS
Output from POLY-3, equilibrium = 1, label A0 , database: TCFE11

Conditions:
P=100000, N=1, T=1353, W(C)=9E-4, W(N)=7E-4, W(CR)=0.246, W(NI)=0.2,
W(MN)=1.3E-2, W(SI)=1.3E-2, W(CU)=2.4E-3, W(MO)=3E-3
DEGREES OF FREEDOM 0
Temperature 1353.00 K ( 1079.85 C), Pressure 1.000000E+05
Number of moles of components 1.00000E+00, Mass in grams 5.44621E+01
Total Gibbs energy -8.15441E+04, Enthalpy 3.59780E+04, Volume 7.33732E-06

Component Moles W-Fraction Activity Potential Ref.stat

C 4.0809E-03 9.0000E-04 1.0130E-03 -7.7563E+04 SER
CR 2.5767E-01 2.4600E-01 2.9911E-03 -6.5384E+04 SER
CU 2.0569E-03 2.4000E-03 7.8672E-05 -1.0631E+05 SER
FE 5.0808E-01 5.2100E-01 1.1694E-03 -7.5948E+04 SER
MN 1.2887E-02 1.3000E-02 8.8491E-06 -1.3089E+05 SER
MO 1.7030E-03 3.0000E-03 6.5792E-05 -1.0832E+05 SER
N 2.7217E-03 7.0000E-04 1.4555E-07 -1.7710E+05 SER
NI 1.8559E-01 2.0000E-01 1.8375E-04 -9.6768E+04 SER
SI 2.5209E-02 1.3000E-02 8.7752E-09 -2.0869E+05 SER

FCC_A1#1 Status ENTERED Driving force 0.0000E+00

Moles 9.8834E-01, Mass 5.3940E+01, Volume fraction 9.8975E-01 Mass fractions:
FE 5.24602E-01 NI 2.01793E-01 MN 1.30628E-02 CU 2.42325E-03 C 3.71539E-04
CR 2.41136E-01 SI 1.31259E-02 MO 2.77863E-03 N 7.06780E-04
M23C6_D84 Status ENTERED Driving force 0.0000E+00
Moles 1.1660E-02, Mass 5.2244E-01, Volume fraction 1.0249E-02 Mass fractions:
CR 7.48151E-01 C 5.54617E-02 NI 1.48568E-02 N 0.00000E+00 SI 0.00000E+00
FE 1.49155E-01 MO 2.58555E-02 MN 6.52026E-03 CU 0.00000E+00
POLY:
POLY: @@ Define some variables
POLY: enter-symb
Constant, variable, function or table? /FUNCTION/: variable
Name: cc
Function: 100*w(fcc_a1,c)
&
POLY: ent var csi=100*w(fcc_a1,si);
POLY: ent var cmn=100*w(fcc_a1,mn);
POLY: ent var ccr=100*w(fcc_a1,cr);
POLY: ent var cni=100*w(fcc_a1,ni);
POLY: ent var cmo=100*w(fcc_a1,mo);
POLY: ent var ccu=100*w(fcc_a1,cu);
POLY: ent var cn=100*w(fcc_a1,n);
POLY: ent var cfe=100*w(fcc_a1,fe);
POLY: ent var cm23=100*bpw(m23c6);
POLY:
POLY: li-sy
DEFINED FUNCTIONS AND VARIABLES%
CC%=100*W(FCC_A1#1,C)
CSI%=100*W(FCC_A1#1,SI)
CMN%=100*W(FCC_A1#1,MN)
CCR%=100*W(FCC_A1#1,CR)
CNI%=100*W(FCC_A1#1,NI)
CMO%=100*W(FCC_A1#1,MO)
CCU%=100*W(FCC_A1#1,CU)
CN%=100*W(FCC_A1#1,N)
CFE%=100*W(FCC_A1#1,FE)
CM23%=100*BPW(M23C6_D84)
POLY:
POLY: eval
Name(s): *
CC=3.7153906E-2
CSI=1.3125912
CMN=1.306276
CCR=24.113639
CNI=20.179322
CMO=0.27786319
CCU=0.24232453
CN=7.0677989E-2
CFE=52.460153
CM23=0.95926481
POLY:
POLY: enter-symb
Constant, variable, function or table? /FUNCTION/: FUNCTION
Name: tc=t-273.15;
POLY:
POLY: @@ Enter empirical parameters as function of temperature
POLY: ent func bc=575-0.3686*tc;
POLY: ent func bsi=24.76+1.129e-4*tc*tc-0.09*tc;
POLY: ent func bmn=-1.4-0.007*tc;
POLY: ent func bcr=0.3-tc*7e-4;
POLY: ent func bni=5.3-tc*3.3e-3;
POLY: ent func bmo=6-tc*3.3e-3;
POLY: ent func bcu=-14+0.0116*tc;
POLY: ent func bn=937-2.74e-6*tc*tc*tc+5.24e-3*tc*tc-3.08*tc;
POLY: ent func bm23=48+0.0135*tc;
POLY: ent func at=1.68+4.248e-6*tc*tc-4.33e-3*tc;
POLY:
POLY: li-symb *
DEFINED FUNCTIONS AND VARIABLES%
CC%=100*W(FCC_A1#1,C)
CSI%=100*W(FCC_A1#1,SI)
CMN%=100*W(FCC_A1#1,MN)
CCR%=100*W(FCC_A1#1,CR)
CNI%=100*W(FCC_A1#1,NI)
CMO%=100*W(FCC_A1#1,MO)
CCU%=100*W(FCC_A1#1,CU)
CN%=100*W(FCC_A1#1,N)
CFE%=100*W(FCC_A1#1,FE)
CM23%=100*BPW(M23C6_D84)
TC=T-273.15
BC=575-.3686*TC
BSI=24.76+1.129E-04*TC*TC-.09*TC
BMN=-1.4-.007*TC
BCR=.3-TC*7E-04
BNI=5.3-TC*.0033
BMO=6-TC*.0033
BCU=-14+.0116*TC
BN=937-2.74E-06*TC*TC*TC+.00524*TC*TC-3.08*TC
BM23=48+.0135*TC
AT=1.68+4.248E-06*TC*TC-.00433*TC
POLY:
POLY: eval
Name(s): *
CC=3.7153906E-2
CSI=1.3125912
CMN=1.306276
CCR=24.113639
CNI=20.179322
CMO=0.27786319
CCU=0.24232453
CN=7.0677989E-2
CFE=52.460153
CM23=0.95926481
TC=1079.85
BC=176.96729
BSI=59.223483
BMN=-8.95895
BCR=-0.455895
BNI=1.736495
BMO=2.436495
BCU=-1.47374
BN=271.12745
BM23=62.577975
AT=1.9577404
POLY:
POLY: @@ Enter an empirical expression for the proof strength
POLY: @@ combining the variables and function parameters
POLY: @@ previously entered.
POLY: ent
Constant, variable, function or table? /FUNCTION/: FUNCTION
Name: rp1
Function: at+bc*cc+bsi*csi+bmn*cmn+bni*cni;
POLY:
POLY: ent
Constant, variable, function or table? /FUNCTION/: FUNCTION
Name: rp2
Function: bcr*ccr+bmo*cmo+bcu*ccu+bn*cn+bm23*cm23;
POLY:
POLY: ent func rp02=rp1+rp2;
POLY:
POLY: eval
Name(s): *
CC=3.7153906E-2
CSI=1.3125912
CMN=1.306276
CCR=24.113639
CNI=20.179322
CMO=0.27786319
CCU=0.24232453
CN=7.0677989E-2
CFE=52.460153
CM23=0.95926481
TC=1079.85
BC=176.96729
BSI=59.223483
BMN=-8.95895
BCR=-0.455895
BNI=1.736495
BMO=2.436495
BCU=-1.47374
BN=271.12745
BM23=62.577975
AT=1.9577404
RP1=109.60742
RP2=68.518193
RP02=178.12561
POLY:
POLY: @@ Turn off the global minimization calculation and suspend
POLY: @@ all phases except fcc_a1#1. This speeds up the calculation,
POLY: @@ and allows us to consider only single-phase FCC at all T.
POLY:
POLY: advanced
Which option? /STEP_AND_MAP/: glo
Settings for global minimization:
Use global minimization as much as possible /Y/: n,,,,
POLY:
POLY: c-s phase
Phase name(s): *
Status: /ENTERED/: sus
POLY:
POLY: ch-st phase fcc_a1#1=enter 1
POLY:
POLY: s-c t=500
POLY: c-e
Global equilibrium calculation turned off, you can turn it on with
ADVANCED_OPTIONS GLOBAL_MINIMIZATION Y,,,,,,,,
7 ITS, CPU TIME USED 1 SECONDS
POLY: l-e,,,
Output from POLY-3, equilibrium = 1, label A0 , database: TCFE11
Conditions:
P=100000, N=1, T=500, W(C)=9E-4, W(N)=7E-4, W(CR)=0.246, W(NI)=0.2,
W(MN)=1.3E-2, W(SI)=1.3E-2, W(CU)=2.4E-3, W(MO)=3E-3
DEGREES OF FREEDOM 0
Temperature 500.00 K ( 226.85 C), Pressure 1.000000E+05
Number of moles of components 1.00000E+00, Mass in grams 5.44621E+01
Total Gibbs energy -1.87392E+04, Enthalpy 9.55257E+03, Volume 7.01404E-06
Component Moles W-Fraction Activity Potential Ref.stat
C 4.0809E-03 9.0000E-04 1.2030E-01 -8.8042E+03 SER
CR 2.5767E-01 2.4600E-01 2.8885E-01 -5.1626E+03 SER
CU 2.0569E-03 2.4000E-03 3.5447E-01 -4.3117E+03 SER
FE 5.0808E-01 5.2100E-01 3.4197E-02 -1.4033E+04 SER
MN 1.2887E-02 1.3000E-02 3.8948E-05 -4.2210E+04 SER
MO 1.7030E-03 3.0000E-03 7.9503E-02 -1.0526E+04 SER
N 2.7217E-03 7.0000E-04 8.1730E-14 -1.2528E+05 SER
NI 1.8559E-01 2.0000E-01 6.7678E-04 -3.0340E+04 SER
SI 2.5209E-02 1.3000E-02 4.6361E-16 -1.4678E+05 SER
FCC_A1#1 Status ENTERED Driving force 0.0000E+00
Moles 1.0000E+00, Mass 5.4462E+01, Volume fraction 1.0000E+00 Mass fractions:
FE 5.21000E-01 NI 2.00000E-01 SI 1.30000E-02 CU 2.40000E-03 N 7.00000E-04
CR 2.46000E-01 MN 1.30000E-02 MO 3.00000E-03 C 9.00000E-04
POLY: l-st
Option /CPS/:
*** STATUS FOR ALL COMPONENTS
COMPONENT STATUS REF. STATE T(K) P(Pa)
VA ENTERED SER
C ENTERED SER
CR ENTERED SER
CU ENTERED SER
FE ENTERED SER
MN ENTERED SER
MO ENTERED SER
N ENTERED SER
NI ENTERED SER
SI ENTERED SER
*** STATUS FOR ALL PHASES
PHASE STATUS DRIVING FORCE MOLES
FCC_A1#1 ENTERED 0.000000E+00 1.000000E+00
SUSPENDED PHASES:
Z_PHASE SIGMA_D8B SIC_B3 SI3N4 R_PHASE P_PHASE PI_A13 NIZN_L10 NIZN_B2
NISI_B31 NI3TI_D024 NI3SI2 NI31SI12 NI2ZN11_D82 NBNI3_D0A NB5SI3_D8L MU_D85
MSI_B20 MSI2_C40 MOSI2_C11B MO5SI3_D8M MNP_B31 MN9SI2 MN6SI MN6N5 MN5SIC
MN3N2 MN11SI19 MC_SHP MC_ETA M7C3_D101 M6SI5 M6C_E93 M5SI3_D88 M5C2 M4SI1_G3
M3SI M3C2_D510 M2SI_TETA M2P_C22 M23C6_D84 M11SI8 KSI_CARBIDE HIGH_SIGMA
HCP_A3#2 HCP_A3#1 G_PHASE GRAPHITE_A9 FESI2_L FESI2_H FE8SI2C FE4N_LP1
 FCC_L12 FCC_A1#2 ETA_M5SIN DIAMOND_A4 CUZN_EPSILON CUB_A13 CU6Y CRZN17
CR5SI3_D8M CR3SI_A15 CO2SI_C37 CHI_A12 CEMENTITE_D011 CBCC_A12 C15_LAVES
C14_LAVES BCC_B2 BCC_A2 AL5FE4 AL4C3_D71 LIQUID GAS
*** STATUS FOR ALL SPECIES
C ENTERED C5 ENTERED CU2 ENTERED N2 ENTERED
C1N1 ENTERED C5N1 ENTERED FE ENTERED N3 ENTERED
C1N2_CNN ENTERED C60 ENTERED FE+2 ENTERED NI ENTERED
C1N2_NCN ENTERED C6N1 ENTERED FE+3 ENTERED NI+2 ENTERED
C2 ENTERED C6N2 ENTERED FE+4 ENTERED NI+3 ENTERED
C2N1_CCN ENTERED C9N1 ENTERED MN ENTERED SI ENTERED
C2N1_CNC ENTERED CR ENTERED MN+2 ENTERED SI+4 ENTERED
C2N2 ENTERED CR+2 ENTERED MN+3 ENTERED SI3N4 ENTERED
C3 ENTERED CR+3 ENTERED MN+4 ENTERED SIN4/3 ENTERED
C3N1 ENTERED CU ENTERED MO ENTERED VA ENTERED
C4 ENTERED CU+1 ENTERED MO+2 ENTERED
C4N1 ENTERED CU+2 ENTERED N ENTERED
C4N2 ENTERED CU+3 ENTERED N-3 ENTERED
POLY:Hit RETURN to continue
POLY: s-a-v 1 t
Min value /0/: 200
Max value /1/: 1000
Increment /20/: 10
POLY:
POLY: save tcex44 y
POLY:
POLY: @@ Step in temperature in order to evaluate proof strength
POLY: @@ as a function of temperature.
POLY:
POLY: step normal
No initial equilibrium, using default
Step will start from axis value 500.000
POLY has calculated initial equilibrium
Phase Region from 500.000 for:
FCC_A1#1
Terminating at 1000.00
Calculated 53 equilibria
Phase Region from 500.000 for:
FCC_A1#1
Terminating at 200.000
Calculated 33 equilibria
*** Buffer saved on file: c:\jenkins\workspace\dev_pipeline\generate_console_examples\examples\tcex44\tcex44.POLY3
POLY: post
POLY-3 POSTPROCESSOR VERSION 3.2
Setting automatic diagram axes
POST: s-d-a y rp02
POST: s-d-a x t-c
POST:
POST: set-title example 44a
POST:
POST: SET_EXP_FILE_FORMAT 5
POST: MAKE c:\jenkins\workspace\dev_pipeline\generate_console_examples/unite/distribution\macroResult.exp Y
POST: SET_EXP_FILE_FORMAT 10
POST:
POST: plot

POST:
POST:Hit RETURN to continue
POST:
POST: s-s-s x n 0 500
POST:
POST: set-ras y
POST:
POST: set-title example 44b
POST:
POST:
POST: SET_EXP_FILE_FORMAT 5
POST: MAKE c:\jenkins\workspace\dev_pipeline\generate_console_examples/unite/distribution\macroResult.exp Y
POST: SET_EXP_FILE_FORMAT 10
POST:
POST: plot
POST:
POST:Hit RETURN to continue
POST:
POST: set-axis-text-status
AXIS (X, Y OR Z) : y
AUTOMATIC AXIS TEXT (Y OR N) /N/: n
AXIS TEXT : Proof strength [MPa]
POST:
POST: set-title example 44c
POST:
POST:
POST: SET_EXP_FILE_FORMAT 5
POST: MAKE c:\jenkins\workspace\dev_pipeline\generate_console_examples/unite/distribution\macroResult.exp Y
POST: SET_EXP_FILE_FORMAT 10
POST:
POST: plot

POST:
POST: set-inter
POST:
tcex48

SYS:About

Thermo-Calc / DICTRA is software package for calculation of phase diagrams,

simulation of phase transformation kinetics and much more.

Copyright Foundation for Computational Thermodynamics,

Stockholm, Sweden

Software running on Windows 64-bit wordlength

Compiler: unknown compiler
License library version: 9.7.0.0036
Linked: Tue Oct 15 12:24:46 2024

SYS:SYS:MACRO
SYS: set-echo
SYS:
SYS: @@ Scheil solidification with C "back diffusion"
SYS:
SYS: @@ This is an example of Scheil solidification with
SYS: @@ simulated back diffusion of carbon in solid phases.
SYS: @@ The results are compared between a simple Scheil and
SYS: @@ equilibrium calculation.
SYS:
SYS: @@ First perform a Partial Equilibrium Scheil by assigning
SYS: @@ carbon as a fast diffusing element.
SYS: @@ Plot solidification curve and a microsegregation
SYS: @@ diagram and save to file (so called .exp files).
SYS:
SYS: @@ The "back diffusion" of C in solid phases is not from
SYS: @@ any calculation involving kinetics, but comes from the
SYS: @@ equilibration of chemical potential of C at each step
SYS: @@ in temperature, thus allowing each already solidified
SYS: @@ part of the system to change its C concentration.
SYS:
SYS: @@ Note that there is a calculation type that calculates
SYS: @@ "real" back diffusion. See Console Mode example tcex54.
SYS: @@ This model requires a kinetic (mobility) database
SYS: @@ in addition to the thermodynamic one.
SYS:
SYS:
SYS: go scheil
15:51:45,264 [Thread-0] INFO LicenseManager: Initializing user: [email protected]
15:51:45,276 [Thread-0] INFO LicenseController: Running License Spring in DEV environment.
15:51:46,368 [Thread-0] INFO LicenseManager: There is an activated standalone license for [email protected] for TC-
Application
15:51:46,369 [Thread-0] INFO StandaloneLicenseController: Checking out license for: Thermo-Calc
SCHEIL: save-file-name tcex48a
SCHEIL: start
THERMODYNAMIC DATABASE module
Database folder:
C:\jenkins\workspace\dev_pipeline\generate_console_examples\databases\data
Current database: Steels/Fe-Alloys v11.0

VA /- DEFINED
DICTRA_FCC_A1 REJECTED
Database /TCFE11/: FEDEMO
Current database: Iron Demo Database v5.0
VA /- DEFINED
Major element or alloy: fe
Composition input in mass (weight) percent? /Y/: Y
1st alloying element: c 1
2nd alloying element: cr 10
Next alloying element:
Temperature (C) /2000/: 2000
VA /- DEFINED
REINITIATING GES .....
FE DEFINED
C DEFINED
CR DEFINED

This database has following phases for the defined system

BCC_A2 CBCC_A12 CEMENTITE
CHI_A12 CUB_A13 DIAMOND_FCC_A4
FCC_A1 GAS:G GRAPHITE
HCP_A3 KSI_CARBIDE LAVES_PHASE_C14
LIQUID:L M23C6 M3C2
M5C2 M7C3 SIGMA
Reject phase(s) /NONE/: NONE
Restore phase(s): /NONE/: NONE

........................................................
The following phases are retained in this system:

BCC_A2 CBCC_A12 CEMENTITE

CHI_A12 CUB_A13 DIAMOND_FCC_A4
FCC_A1 GAS:G GRAPHITE
HCP_A3 KSI_CARBIDE LAVES_PHASE_C14
LIQUID:L M23C6 M3C2
M5C2 M7C3 SIGMA
........................................................

OK? /Y/: Y
15:51:47,489 [Thread-0] INFO JavaWrapper: *** Invoking Gibbs Energy System v6 ***
ELEMENTS .....
SPECIES ......
PHASES .......
Creating a new composition set FCC_A1#2
PARAMETERS ...
FUNCTIONS ....

Use the command LIST_REFERENCES to see the list of references for assessed data

-OK-
Should any phase have a miscibility gap check? /N/: N
 LIQUID PHASE NAME: LIQUID
Fast diffusing components: /NONE/: C
This command is a combination of CHANGE_STATUS and SET_CONDITION
to calculate directly when a phase may form by releasing one condition.
You must release one of these conditions
T=2273.15, W(C)=1E-2, W(CR)=0.1, P=100000, N=1 DEGREES OF FREEDOM 0
PHASE CHANGE AT 1715.05468788
FCC_A1#2 forms
Testing POLY result by global minimization procedure
Calculated 20164 grid points in 0 s
CALCULATING USING NORMAL EQUILIBRIUM CONDITIONS
...OK
Phase Region from 1715.14 for:
LIQUID
Terminating at 1715.24
Calculated 4 equilibria
Phase Region from 1715.14 for:
LIQUID
Global check of adding phase at 1.71505E+03
Calculated 3 equilibria
Phase Region from 1715.05 for:
LIQUID
FCC_A1#2
Global test at 1.70714E+03 .... OK
Global test at 1.69714E+03 .... OK
Global test at 1.68714E+03 .... OK
Global test at 1.67714E+03 .... OK
Global test at 1.66714E+03 .... OK
Global test at 1.65714E+03 .... OK
Global test at 1.64714E+03 .... OK
Global test at 1.63714E+03 .... OK
Global test at 1.62714E+03 .... OK
Global test at 1.61714E+03 .... OK
Global test at 1.60714E+03 .... OK
Global check of removing phase at 1.59813E+03
Calculated 120 equilibria
Phase Region from 1598.13 for:
FCC_A1#2
Calculated 4 equilibria
*** Buffer saved on file: c:\jenkins\workspace\dev_pipeline\generate_console_examples\examples\tcex48\tcex48a.POLY3
POSTPROCESSOR VERSION 3.2
Setting automatic diagram axes
POSTPROCESSOR VERSION 3.2
Setting automatic diagram axes
An EXP file c:\jenkins\WORKSP~1\DEV_PI~1\GENERA~1\examples\tcex48\tcex48a_EQ.EXP
has been created to store the equilibrium solidification results.
CALCULATING SCHEIL SOLIDFICATION
T(C) fraction solid
1441.995 0.000000
PHASE REGION:LIQUID + FCC_A1#1
T(C) fraction solid
1441.899 0.1329022E-03
1440.899 0.2342642E-01
1439.899 0.4585953E-01
1438.899 0.6763138E-01
1437.899 0.8876763E-01
1436.899 0.1092937
1435.899 0.1292335
1434.899 0.1486098
1433.899 0.1674443
1432.899 0.1857574
1431.899 0.2035686
1430.899 0.2208963
1429.899 0.2377580
1428.899 0.2541705
1427.899 0.2701497
1426.899 0.2857107
1425.899 0.3008678
1424.899 0.3156350
1423.899 0.3300252
1422.899 0.3440509
1421.899 0.3577242
1420.899 0.3710564
1419.899 0.3840585
1418.899 0.3967408
1417.899 0.4091133
1416.899 0.4211856
1415.899 0.4329668
1414.899 0.4444657
1413.899 0.4556908
1412.899 0.4666499
1411.899 0.4773509
1410.899 0.4878012
1409.899 0.4980079
1408.899 0.5079779
1407.899 0.5177177
1406.899 0.5272337
1405.899 0.5365319
1404.899 0.5456182
1403.899 0.5544983
1402.899 0.5631775
1401.899 0.5716612
1400.899 0.5799544
1399.899 0.5880619
1398.899 0.5959884
1397.899 0.6037386
1396.899 0.6113168
1395.899 0.6187271
1394.899 0.6259739
1393.899 0.6330609
1392.899 0.6399920
1391.899 0.6467711
1390.899 0.6534016
1389.899 0.6598870
1388.899 0.6662309
1387.899 0.6724363
1386.899 0.6785066
1385.899 0.6844448
 1384.899 0.6902539
1383.899 0.6959369
1382.899 0.7014966
1381.899 0.7069357
1380.899 0.7122570
1379.899 0.7174630
1378.899 0.7225564
1377.899 0.7275396
1376.899 0.7324150
1375.899 0.7371850
1374.899 0.7418519
1373.899 0.7464180
1372.899 0.7508854
1371.899 0.7552562
1370.899 0.7595327
1369.899 0.7637168
1368.899 0.7678105
1367.899 0.7718157
1366.899 0.7757345
1365.899 0.7795686
1364.899 0.7833198
1363.899 0.7869901
1362.899 0.7905810
1361.899 0.7940944
1360.899 0.7975319
1359.899 0.8008952
1358.899 0.8041858
1357.899 0.8074053
1356.899 0.8105553
1355.899 0.8136373
1354.899 0.8166528
1353.899 0.8196031
1352.899 0.8224898
1351.899 0.8253143
1350.899 0.8280778
1349.899 0.8307818
1348.899 0.8334275
1347.899 0.8360162
1346.899 0.8385492
1345.899 0.8410277
1344.899 0.8434529
1343.899 0.8458260
1342.899 0.8481482
1341.899 0.8504206
1340.899 0.8526443
1339.899 0.8548203
1338.899 0.8569498
1337.899 0.8590339
1336.899 0.8610734
1335.899 0.8630695
1334.899 0.8650231
1333.899 0.8669352
1332.899 0.8688067
1331.899 0.8706385
1330.899 0.8724315
1329.899 0.8741866
1328.899 0.8759047
1327.899 0.8775867
1326.899 0.8792332
1325.899 0.8808453
1324.899 0.8824235
1323.899 0.8839688
1322.899 0.8854819
1321.899 0.8869634
1320.899 0.8884142
1319.899 0.8898350
1318.899 0.8912264
1317.899 0.8925891
1316.899 0.8939237
1315.899 0.8952310
1314.899 0.8965116
1313.899 0.8977660
1312.899 0.8989948
1311.899 0.9001988
1310.899 0.9013784
1309.899 0.9025342
1308.899 0.9036667
1307.899 0.9047766
1306.899 0.9058642
1305.899 0.9069302
1304.899 0.9079750
1303.899 0.9089992
1302.899 0.9100032
1301.899 0.9109874
1300.899 0.9119524
1299.899 0.9128985
1298.899 0.9138263
1297.899 0.9147361
1296.899 0.9156283
1295.899 0.9165035
1294.899 0.9173618
1293.899 0.9182039
1292.899 0.9190299
1291.899 0.9198404
1290.899 0.9206356
1289.899 0.9214159
1288.899 0.9221816
1287.899 0.9229331
1286.899 0.9236708
1285.899 0.9243949
1284.899 0.9251057
1283.899 0.9258036
1282.899 0.9264888
1282.038 0.9271048
PHASE REGION:LIQUID + FCC_A1#1 + M7C3
T(C) fraction solid
1282.007 0.9294371
1281.007 0.9559108
1280.007 0.9776565
1279.007 0.9907091
Calculating properties ...
Liquidus temperature: 1715.055 K
 ..................................................... ......
The following axis variables are available
T - Temperature in Celsius
NL/BL/VL - Mole/mass/volume fraction of liquid
NS/BS/VS - Mole/mass/volume fraction of all solid phases
NS(ph)/BS(ph) - Mole/mass fraction of a solid phase
VS(ph) - Volume fraction of a solid phase
W(ph,el) - Weight fraction of an element in a phase
X(ph,el) - Mole fraction of an element in a phase
Y(ph,el) - Site fraction of an element in a phase
NN(ph,el) - Distribution of an element in a phase
NH/BH - Heat release and Latent heat per mole/gram
CP/BCP - Apparent heat capacity per mole/gram
NV/NV(ph) - Molar volume of the system or a phase
DS/DS(ph) - Average density of the system or a phase
BT - Apparent volumetric TEC of the system
DVIS(ph) - Dynamic viscosity of a phase
KVIS(ph) - Kinematic viscosity of a phase
SURF(ph) - Surface tension of a liquid phase
ELRS/ELRS(ph) - Electrical resistivity of the system or a phase
ELCD/ELCD(ph) - Electrical conductivity of the system or a phase
THCD/THCD(ph) - Thermal conductivity of the system or a phase
THRS/THRS(ph) - Thermal resistivity of the system or a phase
THDF/THDF(ph) - Thermal diffusivity of the system or a phase
DGV - Driving force for evaporation
DHV - Evaporation enthalpy
MMG - Molar mass of gas
XAVG(el) - Mole fraction of an element in solid phases
WAVG(el) - Mass fraction of an element in solid phases
"el" and "ph" are name of element and phase, respectively
"*" can be used as a wild character for "el" and "ph"
................................................................
POST:Hit RETURN to continue
POST: make tcex48a.exp y
POST:
POST: set-dia-ax x ns(fcc_a1)
POST: set-dia-ax y w(fcc_a1,cr)
POST: sel-plot new
POST:
POST:
POST: SET_EXP_FILE_FORMAT 5
POST: MAKE c:\jenkins\workspace\dev_pipeline\generate_console_examples/unite/distribution\macroResult.exp Y
POST: SET_EXP_FILE_FORMAT 10
POST:
POST: plot,,,,,,
POST:Hit RETURN to continue
POST:
POST:
POST: make tcex48b.exp y
POST:
POST: back
SCHEIL:
SCHEIL: @@ Ignore back diffusion of C in solids and do Scheil
SCHEIL: @@ with the same alloy by choosing option 3 from the
SCHEIL: @@ Scheil simulation option list.
SCHEIL: @@ Also plot solidification and microsegregation
SCHEIL: @@ diagrams and save to files
SCHEIL:
SCHEIL: save-file-name tcex48b
SCHEIL: start
Database /TCFE11/: FEDEMO
Major element or alloy: fe
Composition input in mass (weight) percent? /Y/: Y
1st alloying element: c 1
2nd alloying element: cr 10
Next alloying element:
Temperature (C) /2000/: 1700
VA /- DEFINED
REINITIATING GES .....
FE DEFINED
C DEFINED
CR DEFINED

This database has following phases for the defined system

BCC_A2 CBCC_A12 CEMENTITE
CHI_A12 CUB_A13 DIAMOND_FCC_A4
FCC_A1 GAS:G GRAPHITE
HCP_A3 KSI_CARBIDE LAVES_PHASE_C14
LIQUID:L M23C6 M3C2
M5C2 M7C3 SIGMA
Reject phase(s) /NONE/: NONE
Restore phase(s): /NONE/: NONE

........................................................
The following phases are retained in this system:
BCC_A2 CBCC_A12 CEMENTITE
CHI_A12 CUB_A13 DIAMOND_FCC_A4
FCC_A1 GAS:G GRAPHITE
HCP_A3 KSI_CARBIDE LAVES_PHASE_C14
LIQUID:L M23C6 M3C2
M5C2 M7C3 SIGMA
........................................................
OK? /Y/: Y
ELEMENTS .....
SPECIES ......
PHASES .......
Creating a new composition set FCC_A1#2
PARAMETERS ...
FUNCTIONS ....
Use the command LIST_REFERENCES to see the list of references for assessed data
-OK-
Should any phase have a miscibility gap check? /N/: N
LIQUID PHASE NAME: LIQUID
Fast diffusing components: /NONE/: NONE
This command is a combination of CHANGE_STATUS and SET_CONDITION
to calculate directly when a phase may form by releasing one condition.
You must release one of these conditions
T=1973.15, W(C)=1E-2, W(CR)=0.1, P=100000, N=1 DEGREES OF FREEDOM 0
PHASE CHANGE AT 1715.05468788
FCC_A1#2 forms
Testing POLY result by global minimization procedure
Calculated 20164 grid points in 0 s
CALCULATING USING NORMAL EQUILIBRIUM CONDITIONS
...OK
Phase Region from 1715.14 for:
LIQUID
Terminating at 1715.24
Calculated 4 equilibria
Phase Region from 1715.14 for:
LIQUID
Global check of adding phase at 1.71505E+03
Calculated 3 equilibria
Phase Region from 1715.05 for:
LIQUID
FCC_A1#1
Global test at 1.70714E+03 .... OK
Global test at 1.69714E+03 .... OK
Global test at 1.68714E+03 .... OK
Global test at 1.67714E+03 .... OK
Global test at 1.66714E+03 .... OK
Global test at 1.65714E+03 .... OK
Global test at 1.64714E+03 .... OK
Global test at 1.63714E+03 .... OK
Global test at 1.62714E+03 .... OK
Global test at 1.61714E+03 .... OK
Global test at 1.60714E+03 .... OK
Global check of removing phase at 1.59813E+03
Calculated 120 equilibria
Phase Region from 1598.13 for:
FCC_A1#1
Calculated 4 equilibria
*** Buffer saved on file: c:\jenkins\workspace\dev_pipeline\generate_console_examples\examples\tcex48\tcex48b.POLY3
POSTPROCESSOR VERSION 3.2
Setting automatic diagram axes
An EXP file c:\jenkins\WORKSP~1\DEV_PI~1\GENERA~1\examples\tcex48\tcex48b_EQ.EXP
has been created to store the equilibrium solidification results.
CALCULATING SCHEIL SOLIDFICATION
T(C) fraction solid
1441.995 0.000000
PHASE REGION:LIQUID + FCC_A1#1
T(C) fraction solid
1441.899 0.1329022E-03
1440.899 0.2342642E-01
1439.899 0.4585862E-01
1438.899 0.6747197E-01
1437.899 0.8830633E-01
1436.899 0.1083992
1435.899 0.1277857
1434.899 0.1464991
1433.899 0.1645706
1432.899 0.1820295
1431.899 0.1989037
1430.899 0.2152193
1429.899 0.2310011
1428.899 0.2462723
1427.899 0.2610552
1426.899 0.2753706
1425.899 0.2892383
1424.899 0.3026771
1423.899 0.3157047
1422.899 0.3283380
1421.899 0.3405930
1420.899 0.3524849
1419.899 0.3640280
1418.899 0.3752362
1417.899 0.3861225
1416.899 0.3966992
1415.899 0.4069781
1414.899 0.4169706
1413.899 0.4266874
1412.899 0.4361386
1411.899 0.4453340
1410.899 0.4542829
1409.899 0.4629942
1408.899 0.4714763
1407.899 0.4797374
1406.899 0.4877852
1405.899 0.4956271
1404.899 0.5032702
1403.899 0.5107212
1402.899 0.5179866
1401.899 0.5250727
1400.899 0.5319853
1399.899 0.5387303
1398.899 0.5453131
1397.899 0.5517388
1396.899 0.5580126
1395.899 0.5641393
1394.899 0.5701234
1393.899 0.5759695
1392.899 0.5816819
1391.899 0.5872646
1390.899 0.5927217
1389.899 0.5980568
1388.899 0.6032737
1387.899 0.6083758
1386.899 0.6133667
1385.899 0.6182494
1384.899 0.6230272
1383.899 0.6277031
1382.899 0.6322800
1381.899 0.6367608
1380.899 0.6411480
1379.899 0.6454444
1378.899 0.6496525
1377.899 0.6537746
1376.899 0.6578132
1375.899 0.6617705
1374.899 0.6656487
1373.899 0.6694499
1372.899 0.6731762
1371.899 0.6768295
1370.899 0.6804118
1369.899 0.6839248
1368.899 0.6873704
1367.899 0.6907503
1366.899 0.6940662
1365.899 0.6973196
 1364.899 0.7005122
1363.899 0.7036455
1362.899 0.7067209
1361.899 0.7097399
1360.899 0.7127038
1359.899 0.7156140
1358.899 0.7184717
1357.899 0.7212783
1356.899 0.7240349
1355.899 0.7267427
1354.899 0.7294029
1353.899 0.7320165
1352.899 0.7345847
1351.899 0.7371085
1350.899 0.7395889
1349.899 0.7420270
1348.899 0.7444235
1347.899 0.7467796
1346.899 0.7490960
1345.899 0.7513737
1344.899 0.7536136
1343.899 0.7558163
1342.899 0.7579829
1341.899 0.7601140
1340.899 0.7622104
1339.899 0.7642728
1338.899 0.7663021
1337.899 0.7682988
1336.899 0.7702636
1335.899 0.7721973
1334.899 0.7741005
1333.899 0.7759738
1332.899 0.7778178
1331.899 0.7796331
1330.899 0.7814204
1329.899 0.7831801
1328.899 0.7849129
1327.899 0.7866192
1326.899 0.7882996
1325.899 0.7899547
1324.899 0.7915848
1323.899 0.7931906
1322.899 0.7947724
1321.899 0.7963308
1320.899 0.7978662
1319.899 0.7993790
1318.899 0.8008697
1317.899 0.8023387
1316.899 0.8037865
1315.899 0.8052133
1314.899 0.8066196
1313.899 0.8080059
1312.899 0.8093723
1311.899 0.8107195
1310.899 0.8120476
1309.899 0.8133570
1308.899 0.8146482
1307.899 0.8159213
1306.899 0.8171768
1305.899 0.8184150
1304.899 0.8196361
1303.899 0.8208405
1302.899 0.8220285
1301.899 0.8232004
1300.899 0.8243564
1299.899 0.8254969
1298.899 0.8266221
1297.899 0.8277323
1296.899 0.8288277
1295.899 0.8299086
1294.899 0.8309753
1293.899 0.8320279
1292.899 0.8330668
1291.899 0.8340922
1290.899 0.8351043
1289.899 0.8361033
1288.899 0.8370895
1287.899 0.8380631
1286.899 0.8390242
1285.899 0.8399732
1284.899 0.8409101
1283.899 0.8418353
1282.899 0.8427488
1281.899 0.8436510
1280.899 0.8445419
1279.899 0.8454218
1278.899 0.8462908
1277.899 0.8471492
1276.899 0.8479970
1275.899 0.8488346
1274.899 0.8496620
1273.899 0.8504794
1272.899 0.8512869
1271.899 0.8520848
1270.899 0.8528732
1269.899 0.8536522
1268.899 0.8544220
1267.899 0.8551827
1267.548 0.8554471
PHASE REGION:LIQUID + FCC_A1#1 + M7C3
T(C) fraction solid
1267.517 0.8556564
1266.517 0.8680204
1265.517 0.8787644
1264.517 0.8881677
1263.517 0.8964509
1262.517 0.9037902
1261.517 0.9103282
1260.517 0.9161808
1259.517 0.9214436
1258.517 0.9261957
1257.517 0.9305032
1256.517 0.9344216
1255.517 0.9379979
1254.517 0.9412722
1253.517 0.9442785
 1252.517 0.9470463
1251.517 0.9496011
1250.517 0.9519649
1249.517 0.9541568
1248.517 0.9561939
1247.517 0.9580907
1246.517 0.9598604
1245.517 0.9615144
1244.517 0.9630630
1243.517 0.9645153
1242.517 0.9658794
1241.517 0.9671625
1240.517 0.9683712
1239.517 0.9695113
1238.517 0.9705881
1237.517 0.9716065
1236.517 0.9725706
1235.517 0.9734845
1234.517 0.9743516
1233.517 0.9751754
1232.517 0.9759587
1231.517 0.9767042
1230.517 0.9774144
1229.517 0.9780917
1228.517 0.9787380
1227.517 0.9793554
1226.517 0.9799457
1225.517 0.9805103
1224.517 0.9810510
1223.517 0.9815690
1222.517 0.9820657
1221.517 0.9825423
1220.517 0.9829999
1219.517 0.9834395
1218.517 0.9838622
1217.517 0.9842688
1216.517 0.9846601
1215.517 0.9850370
1214.517 0.9854002
1213.517 0.9857504
1212.517 0.9860882
1211.517 0.9864142
1210.517 0.9867291
1209.517 0.9870333
1208.517 0.9873273
1207.517 0.9876116
1206.517 0.9878867
1205.517 0.9881530
1204.517 0.9884108
1203.517 0.9886606
1202.517 0.9889027
1201.517 0.9891375
1200.517 0.9893652
1199.517 0.9895861
1198.517 0.9898005
1197.517 0.9900088
Calculating properties ...
Liquidus temperature: 1715.055 K

..................................................... ......
The following axis variables are available
T - Temperature in Celsius
NL/BL/VL - Mole/mass/volume fraction of liquid
NS/BS/VS - Mole/mass/volume fraction of all solid phases
NS(ph)/BS(ph) - Mole/mass fraction of a solid phase
VS(ph) - Volume fraction of a solid phase
W(ph,el) - Weight fraction of an element in a phase
X(ph,el) - Mole fraction of an element in a phase
Y(ph,el) - Site fraction of an element in a phase
NN(ph,el) - Distribution of an element in a phase
NH/BH - Heat release and Latent heat per mole/gram
CP/BCP - Apparent heat capacity per mole/gram
NV/NV(ph) - Molar volume of the system or a phase
DS/DS(ph) - Average density of the system or a phase
BT - Apparent volumetric TEC of the system
DVIS(ph) - Dynamic viscosity of a phase
KVIS(ph) - Kinematic viscosity of a phase
SURF(ph) - Surface tension of a liquid phase
ELRS/ELRS(ph) - Electrical resistivity of the system or a phase
ELCD/ELCD(ph) - Electrical conductivity of the system or a phase
THCD/THCD(ph) - Thermal conductivity of the system or a phase
 THRS/THRS(ph) - Thermal resistivity of the system or a phase
THDF/THDF(ph) - Thermal diffusivity of the system or a phase
DGV - Driving force for evaporation
DHV - Evaporation enthalpy
MMG - Molar mass of gas
XAVG(el) - Mole fraction of an element in solid phases
WAVG(el) - Mass fraction of an element in solid phases
"el" and "ph" are name of element and phase, respectively
"*" can be used as a wild character for "el" and "ph"
................................................................
POST:Hit RETURN to continue
POST: make tcex48c.exp y
POST: set-dia-ax x ns(fcc_a1)
POST: set-dia-ax y w(fcc_a1,cr)
POST: sel-plot new
POST:
POST:
POST: SET_EXP_FILE_FORMAT 5
POST: MAKE c:\jenkins\workspace\dev_pipeline\generate_console_examples/unite/distribution\macroResult.exp Y
POST: SET_EXP_FILE_FORMAT 10
POST:
POST: plot,,,,,

POST: make tcex48d.exp y

POST: back
SCHEIL:Hit RETURN to continue
SCHEIL: @@ Calculate simple equilibrium solidification of the
SCHEIL: @@ same alloy and compare the results with those of
SCHEIL: @@ Scheil and ScheiC
SCHEIL: go p-3
POLY: read tcex48b
POLY: list-condition
T=1470.666563, P=100000, N(C)=1.712684108E-3, N(CR)=8.722253348E-4,
N(FE)=7.614559498E-3
DEGREES OF FREEDOM 0
POLY: list-equilibrium
OUTPUT TO SCREEN OR FILE /SCREEN/:
Options /VWCS/: VWCS
Output from POLY-3, equilibrium = 1, label A0 , database: FEDEMO
Conditions:
T=1470.666563, P=100000, N(C)=1.712684108E-3, N(CR)=8.722253348E-4,
N(FE)=7.614559498E-3
DEGREES OF FREEDOM 0
Temperature 1470.67 K ( 1197.52 C), Pressure 1.000000E+05
Number of moles of components 1.01995E-02, Mass in grams 4.91174E-01
Total Gibbs energy -7.59430E+02, Enthalpy 5.56424E+02, Volume 7.04651E-08
Component Moles W-Fraction Activity Potential Ref.stat
C 1.7127E-03 4.1881E-02 5.7244E-02 -3.4977E+04 SER
CR 8.7223E-04 9.2334E-02 2.0297E-04 -1.0397E+05 SER
FE 7.6146E-03 8.6578E-01 1.4460E-03 -7.9958E+04 SER
LIQUID Status ENTERED Driving force 0.0000E+00
Moles 9.9912E-03, Mass 4.8105E-01, Volume fraction 9.8002E-01 Mass fractions:
FE 8.66596E-01 CR 9.14436E-02 C 4.19606E-02
FCC_A1#1 Status ENTERED Driving force 0.0000E+00
Moles 1.3784E-04, Mass 7.1889E-03, Volume fraction 1.4059E-02 Mass fractions:
FE 9.31133E-01 CR 5.04939E-02 C 1.83727E-02
M7C3 Status ENTERED Driving force 0.0000E+00
Moles 7.0414E-05, Mass 2.9323E-03, Volume fraction 5.9217E-03 Mass fractions:
FE 5.72418E-01 CR 3.41056E-01 C 8.65257E-02
POLY:Hit RETURN to continue
POLY:
POLY: reinit
POLY: set-condition t=1717.15 w(cr)=0.1 w(c)=0.01 p=1e5 n=1
POLY: c-e
Using global minimization procedure
Calculated 20919 grid points in 0 s
Found the set of lowest grid points in 0 s
Calculated POLY solution 0 s, total time 0 s
POLY: set-ax-var 1 t 500 1717.15 10
POLY: advanced
Which option? /STEP_AND_MAP/: break-condition
Break condition: np(liquid)=0
POLY: save tcex48c y
POLY: step normal
No initial equilibrium, trying to add one 0
Step will start from axis value 1717.15
Phase Region from 1717.15 for:
LIQUID
Calculated 4 equilibria
Phase Region from 1715.05 for:
LIQUID
FCC_A1#1
Calculated 14 equilibria
Phase Region from 1598.13 for:
FCC_A1#1
*** Buffer saved on file: c:\jenkins\workspace\dev_pipeline\generate_console_examples\examples\tcex48\tcex48c.POLY3
POLY: post
POST: @@ Define a function to get the amount of solids
POST: ent fun fs=1-np(liquid);
POST: @@ Plot a solidification diagram
POST: set-dia-ax x fs
POST: set-dia-ax y t-c
POST: append-exp y tcex48a tcex48c 0; 1; 0; 1;
POST: set-ax-text x n
AXIS TEXT : Mole fraction of FCC_A1
POST: set-scaling-status y n 1160 1460
POST: set-title example 48e
POST: sel-plot new
POST:
POST:
POST: SET_EXP_FILE_FORMAT 5
POST: MAKE c:\jenkins\workspace\dev_pipeline\generate_console_examples/unite/distribution\macroResult.exp Y
POST: SET_EXP_FILE_FORMAT 10
POST:
POST: plot

POST:
POST:Hit RETURN to continue
POST:
POST: @@ Plot microsegregation, which represents the composition
POST: @@ profile of the solid. For equilibrium solidification
POST: @@ there is no solute segregation and the composition of
POST: @@ solidified solid is uniform.
POST:
POST: set-dia-ax x fs
POST: set-dia-ax y w(cr)
POST: append-exp y tcex48b tcex48d 0; 1; 0; 1;
POST: set-ax-text x n
AXIS TEXT : Mole fraction of FCC_A1
POST: set-scaling y n 0.075 0.15
POST: set-title example 48f
POST: sel-plot new
POST:
POST:
POST: SET_EXP_FILE_FORMAT 5
POST: MAKE c:\jenkins\workspace\dev_pipeline\generate_console_examples/unite/distribution\macroResult.exp Y
POST: SET_EXP_FILE_FORMAT 10
POST:
POST: plot
POST:
POST: set-inter
POST:
tcex49

SYS:About

Thermo-Calc / DICTRA is software package for calculation of phase diagrams,

simulation of phase transformation kinetics and much more.

Copyright Foundation for Computational Thermodynamics,

Stockholm, Sweden

Software running on Windows 64-bit wordlength

Compiler: unknown compiler
License library version: 9.7.0.0036
Linked: Tue Oct 15 12:24:46 2024

SYS:SYS:MACRO
SYS: set-echo
SYS:
SYS: @@ Quasichemical model using the GES module
SYS:
SYS: @@ This example shows how to enter parameters
SYS: @@ for a FACT quasichemical liquid model and
SYS: @@ how to calculate the sulfur activity using
SYS: @@ the Gibbs energy system (GES) module commands.
SYS:
SYS: @@ This example uses some GES commands that are not yet
SYS: @@ supported by GES6. Therefore, we enforce the use of GES5.
SYS:
SYS: set-ges-version 5
SYS:
SYS: set-log ex49,,,
SYS:
SYS: go gibbs
... the command in full is GOTO_MODULE
GIBBS ENERGY SYSTEM
GES5: ent-el /- VA CU S
... the command in full is ENTER_ELEMENT
15:53:54,283 [Thread-0] INFO LicenseManager: Initializing user: [email protected]
15:53:54,300 [Thread-0] INFO LicenseController: Running License Spring in DEV environment.
15:53:55,372 [Thread-0] INFO LicenseManager: There is an activated standalone license for [email protected] for TC-
Application
THERMODYNAMIC DATABASE module
Database folder:
C:\jenkins\workspace\dev_pipeline\generate_console_examples\databases\data
Current database: Steels/Fe-Alloys v11.0
VA /- DEFINED
DICTRA_FCC_A1 REJECTED
GES5: am_el_d /- ELECTRON_GAS 0.0000E+00 0.0000E+00 0.0000E+00 1
... the command in full is AMEND_ELEMENT_DATA
GES5: am_el_d VA VACUUM 0.0000E+00 0.0000E+00 0.0000E+00 1
... the command in full is AMEND_ELEMENT_DATA
GES5: am_el_d CU FCC_A1 6.3546E+01 5.0041E+03 3.3150E+01 1
... the command in full is AMEND_ELEMENT_DATA
GES5: am_el_d S FC_ORTHORHOMBIC 3.2066E+01 0.0000E+00 0.0000E+00 1
... the command in full is AMEND_ELEMENT_DATA
GES5:
GES5:
GES5: @@ The quasichemical model requires species entered with the
GES5: @@ stoichiometry. The factor 2/ZZ is needed
GES5: @@ for the pure elements and 1/ZZ for the compounds.
GES5: @@ For Cu ZZ=0.9294 and 2/ZZ_Cu=2.15193
GES5: @@ For S ZZ=1.8366 and 2/ZZ_S=1.08897
GES5: @@ For CuS the stoichiometries are thus 1/ZZ_Cu=1.07596 and
GES5: @@ 1/ZZ_S=0.54448
GES5:
GES5: enter-specie CUQ CU2.15193
... the command in full is ENTER_SPECIES
GES5: enter-specie CUQS CU1.07596S0.54448
... the command in full is ENTER_SPECIES
GES5: enter-specie S2 S2
... the command in full is ENTER_SPECIES
GES5: enter-specie SQ S1.08897
... the command in full is ENTER_SPECIES
GES5:
GES5:
GES5: @@ The Gibbs energy difference between FCC-Cu
GES5: @@ and quasichemical liquid-Cu
GES5:
GES5: ent-sym fun GQCU 2.98150E+02 +16547-7.6815*T; 6.00000E+03 N
... the command in full is ENTER_SYMBOL
GES5:
GES5:
GES5: @@ The Gibbs energy difference between GAS-S and
GES5: @@ quasichemical liquid-S
GES5:
GES5: ent-sym fun GQS 2.98150E+02 -65357+165.396*T-13.513*T*LN(T);
... the command in full is ENTER_SYMBOL
HIGH TEMPERATURE LIMIT /6000/: 6.00000E+03 N
GES5:
GES5:
GES5:
GES5: @@ Gibbs energies for the pure elements and gases refered to SER
GES5: ent-sym fun GHSERCU 2.98150E+02 -7770.458+130.485403*T
... the command in full is ENTER_SYMBOL
& -24.112392*T*LN(T)-.00265684*T**2+1.29223E
& -07*T**3+52478*T**(-1); 1.35802E+03 Y
FUNCTION: -13542.33+183.804197*T-31.38*T*LN(T)+3.64643E+29*T**(-9);
HIGH TEMPERATURE LIMIT /6000/: 3.20000E+03 N
GES5: ent-sym fun GS2GAS 2.98150E+02 +117374.548+2.98629558*T
... the command in full is ENTER_SYMBOL
& -34.09678*T*LN(T)-.002325464*T**2+1.85480167E-07*T**3
& +128593.6*T**(-1); 1.00000E+03 Y
FUNCTION: +117352.438+2.50383258*T-34.04744*T*LN(T)-.0021150245*T**2
& +9.16602333E-08*T**3+175718.45*T**(-1); 3.40000E+03 Y
FUNCTION: +124361.091+14.5182895*T-36.1923*T*LN(T)-5.930925E-04*T**2
& -7.54259333E-09*T**3-7484105*T**(-1); 6.00000E+03 N
GES5: ent-sym fun GSSLIQ 2.98150E+02 -4001.549+77.889686*T
... the command in full is ENTER_SYMBOL
& -15.504*T*LN(T)-.018629*T**2-2.4942E-07*T**3
& -113945*T**(-1); 3.88360E+02 Y
FUNCTION: -5285183.35+118449.585*T-19762.4*T*LN(T)+32.79275*T**2
& -.0102214167*T**3+2.646735E+08*T**(-1); 4.28150E+02 Y
FUNCTION: -8174995.23+319914.078*T-57607.3*T*LN(T)+135.3045*T**2
& -.0529973333*T**3; 4.32250E+02 Y
FUNCTION: -219408.801+7758.83993*T-1371.85*T*LN(T)+2.845035*T**2
& -.00101380333*T**3; 4.53150E+02 Y
FUNCTION: +92539.872-1336.36627*T+202.958*T*LN(T)-.2531915*T**2
& +5.18835E-05*T**3-8202200*T**(-1); 7.17000E+02 Y
FUNCTION: -6889.972+176.35482*T-32*T*LN(T); 1.30000E+03 N
GES5: ent-sym fun GCULIQ 2.98150E+02 +12964.84-9.510243*T
... the command in full is ENTER_SYMBOL
& -5.83932E-21*T**7+GHSERCU ; 1.35802E+03 Y
FUNCTION: +13495.4-9.920463*T-3.64643E+29*T**(-9)+GHSERCU ;
HIGH TEMPERATURE LIMIT /6000/: 3.20000E+03 N
GES5:
GES5:
GES5:
GES5: ent-phase GAS G, 1 S2 ; N N
... the command in full is ENTER_PHASE
GES5:
GES5:
GES5: ent-param G(GAS,S2;0) 2.98150E+02 +GS2GAS +RTLNP ;
... the command in full is ENTER_PARAMETER
G(GAS,S2;0)- 2 G(FC_ORTHORHOMBIC,S;0)
HIGH TEMPERATURE LIMIT /6000/: 6.00000E+03 N
GES5:
GES5:
GES5:
GES5: ent-phase FCC_A1 , 1 CU ; N N
... the command in full is ENTER_PHASE
GES5: amend_phase FCC_A1 magnetic -3.0 2.80000E-01
... the command in full is AMEND_PHASE_DESCRIPTION
GES5:
GES5:
GES5: ent-param G(FCC_A1,CU;0) 2.98150E+02 +GHSERCU; 3.20000E+03 N
... the command in full is ENTER_PARAMETER
G(FCC_A1,CU;0)-G(FCC_A1,CU;0)
GES5:
GES5:
GES5:
GES5: ent-phase QUASI L, 1 CUQ,CUQS,SQ ; N N
... the command in full is ENTER_PHASE
GES5:
GES5:
GES5: @@ The stoichiometry parameter for pure Cu is 2/ZZ,
GES5: @@ the stoichiometry ratio
GES5:
GES5: ent-param VK(QUASI,CUQ;0) 2.98150E+02 .9294; 6.00000E+03 N
... the command in full is ENTER_PARAMETER
VK(QUASI,CUQ;0)
GES5:
GES5: @@ The energy parameter for pure Cu (factor is 2/VK)
GES5:
GES5: ent-param G(QUASI,CUQ;0) 2.98150E+02 +2.15193*GCULIQ
... the command in full is ENTER_PARAMETER
G(QUASI,CUQ;0)-2.15193 G(FCC_A1,CU;0)
& +2.15193*GQCU ; 6.00000E+03 N
GES5:
GES5: @@ The Gibbs energy parameter for the molecule CUQS
GES5: @@ (factors 1/ZZ_cu and 1/ZZ_s)
GES5:
GES5: ent-param G(QUASI,CUQS;0) 2.98150E+02 +1.07596*GCULIQ
... the command in full is ENTER_PARAMETER
G(QUASI,CUQS;0)-1.07596 G(FCC_A1,CU;0)-0.54448 G(FC_ORTHORHOMBIC,S;0)
& +1.075963*GQCU+.54448*GSSLIQ ; 6.00000E+03 N
GES5:
GES5:
GES5: @@ The stoichiometry parameter for pure S is 2/ZZ
GES5:
GES5: ent-param VK(QUASI,SQ;0) 2.98150E+02 1.8366; 6.00000E+03 N
... the command in full is ENTER_PARAMETER
VK(QUASI,SQ;0)
GES5:
GES5: @@ The energy parameter for pure S (factor is 2/VK)
GES5:
GES5: ent-param G(QUASI,SQ;0) 2.98150E+02 +1.08897*GSSLIQ ;
... the command in full is ENTER_PARAMETER
G(QUASI,SQ;0)-1.08897 G(FC_ORTHORHOMBIC,S;0)
HIGH TEMPERATURE LIMIT /6000/: 6.00000E+03 N
GES5:
GES5: @@ The mixing terms
GES5:
GES5: ent-param G(QUASI,CUQ,CUQS;0) 2.98150E+02 -82768; 6.00000E+03 N
... the command in full is ENTER_PARAMETER
G(QUASI,CUQ,CUQS;0)
GES5: ent-param G(QUASI,CUQ,CUQS;1) 2.98150E+02 -32070; 6.00000E+03 N
... the command in full is ENTER_PARAMETER
G(QUASI,CUQ,CUQS;1)
GES5: ent-param G(QUASI,CUQ,CUQS;2) 2.98150E+02 68734; 6.00000E+03 N
... the command in full is ENTER_PARAMETER
G(QUASI,CUQ,CUQS;2)
GES5: ent-param G(QUASI,CUQ,CUQS;3) 2.98150E+02 -84194+50*T;
... the command in full is ENTER_PARAMETER
G(QUASI,CUQ,CUQS;3)
HIGH TEMPERATURE LIMIT /6000/: 6.00000E+03 N
GES5: ent-param G(QUASI,CUQ,CUQS;4) 2.98150E+02 -43638; 6.00000E+03 N
... the command in full is ENTER_PARAMETER
G(QUASI,CUQ,CUQS;4)
GES5: ent-param G(QUASI,CUQ,CUQS;5) 2.98150E+02 +20*T; 6.00000E+03 N
... the command in full is ENTER_PARAMETER
G(QUASI,CUQ,CUQS;5)
GES5:
GES5:
GES5: @@ This command makes the entropy calculation according
GES5: @@ to FACT quasichemical model
GES5:
GES5: amend-phase-description QUASI quasi-fact00
GES5:
GES5: @@ Binary excess Legendre with 1 as independent
GES5: @@ Note that the order of the species are important.
GES5:
GES5: amend-phase-description QUASI excess
MODEL NAME /REDLICH-KISTER_MUGGIANU/: mixed
First (the independent) constituent: CUQ
Second (the dependent) constituent: CUQS
Excess model type: /LEGENDRE/: Legendre

Any other non-Redlich-Kister binary excess parameters?

First (the independent) constituent: NONE
GES5:
GES5:
GES5:
GES5: list-data
OUTPUT TO SCREEN OR FILE /SCREEN/:
OPTIONS?:

1OUTPUT FROM GIBBS ENERGY SYSTEM ON PC / WINDOWS NT DATE 2024-10-15

FROM DATABASE: User data 2024.10.15
ALL DATA IN SI UNITS
FUNCTIONS VALID FOR 298.15<T< 6000.00 K UNLESS OTHER LIMITS STATED

ELEMENT STABLE ELEMENT REFERENCE MASS H298-H0 S298

-1 /- ELECTRON_GAS 0.0000E+00 0.0000E+00 0.0000E+00
0 VA VACUUM 0.0000E+00 0.0000E+00 0.0000E+00
1 CU FCC_A1 6.3546E+01 5.0041E+03 3.3150E+01
2 S FC_ORTHORHOMBIC 3.2066E+01 0.0000E+00 0.0000E+00

SPECIES STOICHIOMETRY
1 CU CU
2 CUQ CU2.15193
3 CUQS CU1.07596S0.54448
4 S S
5 S2 S2
6 SQ S1.08897
7 VA VA

GAS
CONSTITUENTS: S2
G(GAS,S2;0)- 2 G(FC_ORTHORHOMBIC,S;0) = +GS2GAS+RTLNP

QUASI
$ QUASICHEMICAL-FACT00 ENTROPY CONTRIBUTION
CONSTITUENTS: CUQ,CUQS,SQ
VK(QUASI,CUQ;0) = +.9294
G(QUASI,CUQ;0)-2.15193 G(FCC_A1,CU;0) = +2.15193*GCULIQ+2.15193*GQCU
G(QUASI,CUQS;0)-1.07596 G(FCC_A1,CU;0)-0.54448 G(FC_ORTHORHOMBIC,S;0) =
+1.07596*GCULIQ+1.075963*GQCU+.54448*GSSLIQ
VK(QUASI,SQ;0) = +1.8366
G(QUASI,SQ;0)-1.08897 G(FC_ORTHORHOMBIC,S;0) = +1.08897*GSSLIQ
$ Binary excess model Legendre with CUQ as independent
L(QUASI,CUQ,CUQS;0) = -82768
L(QUASI,CUQ,CUQS;1) = -32070
L(QUASI,CUQ,CUQS;2) = +68734
L(QUASI,CUQ,CUQS;3) = -84194+50*T
L(QUASI,CUQ,CUQS;4) = -43638
L(QUASI,CUQ,CUQS;5) = +20*T

FCC_A1
ADDITIONAL CONTRIBUTION FROM MAGNETIC ORDERING
Magnetic function below Curie Temperature
+1-.860338755*TAO**(-1)-.17449124*TAO**3-.00775516624*TAO**9
-.0017449124*TAO**15
Magnetic function above Curie Temperature
-.0426902268*TAO**(-5)-.0013552453*TAO**(-15)
-2.84601512E-04*TAO**(-25)
CONSTITUENTS: CU
G(FCC_A1,CU;0)-G(FCC_A1,CU;0) = 298.15<T< 3200.00: +GHSERCU
SYMBOL STATUS VALUE/FUNCTION
FUNCTION R 298.15 8.31451000000000 ; 6000 N REF0 !
2 RTLNP 20000000 +R*T*LN(1E-05*P)
103 GQCU 20000000 +16547-7.6815*T
104 GQS 20000000 -65357+165.396*T-13.513*T*LN(T)
105 GHSERCU 20000000
298.15<T< 1358.02: -7770.458+130.485403*T-24.112392*T*LN(T)
-.00265684*T**2+1.29223E-07*T**3+52478*T**(-1)
1358.02<T< 3200.00: -13542.33+183.804197*T-31.38*T*LN(T)
+3.64643E+29*T**(-9)
106 GS2GAS 20000000
298.15<T< 1000.00: +117374.548+2.98629558*T-34.09678*T*LN(T)
-.002325464*T**2+1.85480167E-07*T**3+128593.6*T**(-1)
1000.00<T< 3400.00: +117352.438+2.50383258*T-34.04744*T*LN(T)
-.0021150245*T**2+9.16602333E-08*T**3+175718.45*T**(-1)
3400.00<T< 6000.00: +124361.091+14.5182895*T-36.1923*T*LN(T)
-5.930925E-04*T**2-7.54259333E-09*T**3-7484105*T**(-1)
107 GSSLIQ 20000000
298.15<T< 388.36: -4001.549+77.889686*T-15.504*T*LN(T)-.018629*T**2
-2.4942E-07*T**3-113945*T**(-1)
388.36<T< 428.15: -5285183.35+118449.585*T-19762.4*T*LN(T)
+32.79275*T**2-.0102214167*T**3+2.646735E+08*T**(-1)
428.15<T< 432.25: -8174995.23+319914.078*T-57607.3*T*LN(T)
+135.3045*T**2-.0529973333*T**3
432.25<T< 453.15: -219408.801+7758.83993*T-1371.85*T*LN(T)
+2.845035*T**2-.00101380333*T**3
453.15<T< 717.00: +92539.872-1336.36627*T+202.958*T*LN(T)
-.2531915*T**2+5.18835E-05*T**3-8202200*T**(-1)
717.00<T< 1300.00: -6889.972+176.35482*T-32*T*LN(T)
108 GCULIQ 20000000
298.15<T< 1358.02: +12964.84-9.510243*T-5.83932E-21*T**7+GHSERCU
1358.02<T< 3200.00: +13495.4-9.920463*T-3.64643E+29*T**(-9)+GHSERCU

GES5:
GES5:Hit RETURN to continue
GES5: go p-3
 ... the command in full is GOTO_MODULE
15:53:56,029 [Thread-0] INFO StandaloneLicenseController: Checking out license for: Thermo-Calc
POLY version 3.32
POLY:
POLY:
POLY:
POLY: l-st ph
... the command in full is LIST_STATUS
*** STATUS FOR ALL PHASES
PHASE STATUS DRIVING FORCE MOLES
FCC_A1 ENTERED 0.000000E+00 0.000000E+00
QUASI ENTERED 0.000000E+00 0.000000E+00
GAS ENTERED 0.000000E+00 0.000000E+00
POLY: c-st p *=sus
... the command in full is CHANGE_STATUS
POLY: c-st p q gas
... the command in full is CHANGE_STATUS
Status: /ENTERED/: ENTERED
Start value, number of mole formula units /0/: 0
POLY:
POLY:
POLY: s-c t=1473 p=1e5 n=1 x(s)=.33
... the command in full is SET_CONDITION
POLY: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Using global minimization procedure
Calculated 1966 grid points in 0 s
Found the set of lowest grid points in 0 s
Calculated POLY solution 0 s, total time 0 s
POLY: l-e
... the command in full is LIST_EQUILIBRIUM
OUTPUT TO SCREEN OR FILE /SCREEN/:
Options /VWCS/: VWCS
Output from POLY-3, equilibrium = 1, label A0 , database: User dat
Conditions:
T=1473, P=100000, N=1, X(S)=0.33
DEGREES OF FREEDOM 0
Temperature 1473.00 K ( 1199.85 C), Pressure 1.000000E+05
Number of moles of components 1.00000E+00, Mass in grams 5.31576E+01
Total Gibbs energy -1.24169E+05, Enthalpy 1.52783E+04, Volume 0.00000E+00
Component Moles W-Fraction Activity Potential Ref.stat
CU 6.7000E-01 8.0094E-01 8.2231E-04 -8.6997E+04 SER
S 3.3000E-01 1.9906E-01 8.3318E-08 -1.9964E+05 SER
QUASI Status ENTERED Driving force 0.0000E+00
Moles 1.0000E+00, Mass 5.3158E+01, Volume fraction 0.0000E+00 Mass fractions:
CU 8.00936E-01 S 1.99064E-01
POLY:Hit RETURN to continue
POLY: s-r-s s gas
... the command in full is SET_REFERENCE_STATE
Temperature /*/: *
Pressure /1E5/: 1E5
POLY: sh acr(s)
... the command in full is SHOW_VALUE
ACR(S)=2.1652884E-3
POLY:Hit RETURN to continue
POLY: s-a-v 1 x(s)
... the command in full is SET_AXIS_VARIABLE
Min value /0/: .3
Max value /1/: .4
Increment /.0025/: .0025
POLY: save tcex49 y
... the command in full is SAVE_WORKSPACES
POLY: step normal
... the command in full is STEP_WITH_OPTIONS
No initial equilibrium, using default
Step will start from axis value 0.330000
...OK
Phase Region from 0.330000 for:
QUASI
Global test at 3.50000E-01 .... OK
Global check of adding phase at 3.61133E-01
Calculated 15 equilibria
Phase Region from 0.361133 for:
GAS
QUASI
Global test at 3.80000E-01 .... OK
Terminating at 0.400000
Calculated 19 equilibria
Phase Region from 0.330000 for:
QUASI
Global test at 3.10000E-01 .. Creating a new composition set QUASI#2
Backtracking to find phase change for QUASI#2
Global test at 3.27500E-01 .... OK
Global test at 3.22500E-01 .... OK
Global test at 3.17500E-01 .... OK
Global test at 3.12500E-01 .... OK
Global check of adding phase at 3.11581E-01
Calculated 11 equilibria
Phase Region from 0.311581 for:
QUASI#1
QUASI#2
Terminating at 0.300000
Calculated 8 equilibria
*** Buffer saved on file: c:\jenkins\workspace\dev_pipeline\generate_console_examples\examples\tcex49\tcex49.POLY3
POLY: po
... the command in full is POST
POLY-3 POSTPROCESSOR VERSION 3.2
POST: s-d-a x x(s)
... the command in full is SET_DIAGRAM_AXIS
POST: s-d-a y acr(s)
... the command in full is SET_DIAGRAM_AXIS
POST: set-title example 49a
POST:
POST: SET_EXP_FILE_FORMAT 5
POST: MAKE c:\jenkins\workspace\dev_pipeline\generate_console_examples/unite/distribution\macroResult.exp Y
 ... the command in full is MAKE_EXPERIMENTAL_DATAFI
POST: SET_EXP_FILE_FORMAT 10
POST:
POST: plot
... the command in full is PLOT_DIAGRAM

POST:
POST:Hit RETURN to continue
POST: s-a-ty y log
... the command in full is SET_AXIS_TYPE
POST: set-title example 49b
POST: sel-plot new
... the command in full is SELECT_PLOT
POST:
POST:
POST: SET_EXP_FILE_FORMAT 5
POST: MAKE c:\jenkins\workspace\dev_pipeline\generate_console_examples/unite/distribution\macroResult.exp Y
... the command in full is MAKE_EXPERIMENTAL_DATAFI
POST: SET_EXP_FILE_FORMAT 10
POST:
POST: plot
... the command in full is PLOT_DIAGRAM

POST:
POST:Hit RETURN to continue
POST: s-d-a y y(quasi,*)
... the command in full is SET_DIAGRAM_AXIS
COLUMN NUMBER /*/:
POST:
POST: s-a-ty y lin
... the command in full is SET_AXIS_TYPE
POST: s-lab d
... the command in full is SET_LABEL_CURVE_OPTION
POST: set-title example 49c
POST: sel-plot new
... the command in full is SELECT_PLOT
POST:
POST:
POST: SET_EXP_FILE_FORMAT 5
POST: MAKE c:\jenkins\workspace\dev_pipeline\generate_console_examples/unite/distribution\macroResult.exp Y
... the command in full is MAKE_EXPERIMENTAL_DATAFI
POST: SET_EXP_FILE_FORMAT 10
POST:
POST: plot
... the command in full is PLOT_DIAGRAM
POST:
POST:
POST:@?
POST: back
POLY: read tcex49
... the command in full is READ_WORKSPACES
POLY:
POLY:
POLY: s-c t=1573
... the command in full is SET_CONDITION
POLY: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Using global minimization procedure
Calculated 1966 grid points in 0 s
Found the set of lowest grid points in 0 s
Calculated POLY solution 0 s, total time 0 s
POLY: step normal
... the command in full is STEP_WITH_OPTIONS
No initial equilibrium, using default
Step will start from axis value 0.330000
...OK
Phase Region from 0.330000 for:
QUASI
Global test at 3.50000E-01 .... OK
Global check of adding phase at 3.56605E-01
Calculated 13 equilibria
Phase Region from 0.356605 for:
GAS
QUASI
Global test at 3.75000E-01 .... OK
Global test at 4.00000E-01 .... OK
Terminating at 0.400000
Calculated 21 equilibria
Phase Region from 0.330000 for:
QUASI
Global test at 3.10000E-01 .... OK
Terminating at 0.300000
Calculated 15 equilibria
*** Buffer saved on file: c:\jenkins\workspace\dev_pipeline\generate_console_examples\examples\tcex49\tcex49.POLY3
POLY:
POLY: read tcex49
... the command in full is READ_WORKSPACES
POLY:
POLY:
POLY: s-c t=1673
... the command in full is SET_CONDITION
POLY: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Using global minimization procedure
Calculated 1966 grid points in 0 s
Found the set of lowest grid points in 0 s
Calculated POLY solution 1 s, total time 1 s
POLY: step normal
... the command in full is STEP_WITH_OPTIONS
No initial equilibrium, using default
Step will start from axis value 0.330000
...OK
Phase Region from 0.330000 for:
QUASI
Global test at 3.50000E-01 .... OK
Global check of adding phase at 3.52789E-01
Calculated 12 equilibria
Phase Region from 0.352789 for:
GAS
QUASI
Global test at 3.72500E-01 .... OK
Global test at 3.97500E-01 .... OK
Terminating at 0.400000
Calculated 22 equilibria
Phase Region from 0.330000 for:
QUASI
Global test at 3.10000E-01 .... OK
Terminating at 0.300000
Calculated 15 equilibria
*** Buffer saved on file: c:\jenkins\workspace\dev_pipeline\generate_console_examples\examples\tcex49\tcex49.POLY3
POLY:
POLY: post
POLY-3 POSTPROCESSOR VERSION 3.2
POST: s-d-a y mur(s)
... the command in full is SET_DIAGRAM_AXIS
POST: s-d-a x x(s)
... the command in full is SET_DIAGRAM_AXIS
POST: set-title example 49d
POST: sel.plot new
... the command in full is SELECT_PLOT
*** ERROR 1037 IN GETINT: NO DIGIT
POST:
POST:
POST: SET_EXP_FILE_FORMAT 5
POST: MAKE c:\jenkins\workspace\dev_pipeline\generate_console_examples/unite/distribution\macroResult.exp Y
... the command in full is MAKE_EXPERIMENTAL_DATAFI
Creating a new composition set QUASI#2
The composition set QUASI#2 created from the store file
POST: SET_EXP_FILE_FORMAT 10
POST:
POST: plot
... the command in full is PLOT_DIAGRAM

POST:
POST: set-inter
... the command in full is SET_INTERACTIVE_MODE
POST:
tcex51

SYS:About

Thermo-Calc / DICTRA is software package for calculation of phase diagrams,

simulation of phase transformation kinetics and much more.

Copyright Foundation for Computational Thermodynamics,

Stockholm, Sweden

Software running on Windows 64-bit wordlength

Compiler: unknown compiler
License library version: 9.7.0.0036
Linked: Tue Oct 15 12:24:46 2024

SYS:SYS:MACRO
SYS: set-echo
SYS:
SYS: @@ Calculation of molar volume,
SYS: @@ thermal expansivity, and density.
SYS:
SYS: @@ This example uses the POLY3 module to calculate
SYS: @@ the molar volume, thermal expansivity, and density
SYS: @@ of the FCC_A1, BCC_A2 LIQUID, and liquid phases of C-Fe.
SYS:
SYS: set-log ex51,,
SYS:
SYS: go data
... the command in full is GOTO_MODULE
15:54:58,377 [Thread-0] INFO LicenseManager: Initializing user: [email protected]
15:54:58,390 [Thread-0] INFO LicenseController: Running License Spring in DEV environment.
15:54:59,468 [Thread-0] INFO LicenseManager: There is an activated standalone license for [email protected] for TC-
Application
THERMODYNAMIC DATABASE module
Database folder:
C:\jenkins\workspace\dev_pipeline\generate_console_examples\databases\data
Current database: Steels/Fe-Alloys v11.0

VA /- DEFINED
DICTRA_FCC_A1 REJECTED
TDB_TCFE11: sw FEDEMO
... the command in full is SWITCH_DATABASE
Current database: Iron Demo Database v5.0

VA /- DEFINED
TDB_FEDEMO:
TDB_FEDEMO: @@ Volume of a unary system
TDB_FEDEMO: d-sys fe
... the command in full is DEFINE_SYSTEM
FE DEFINED
TDB_FEDEMO: rej-ph * all
... the command in full is REJECT
BCC_A2 CBCC_A12 CUB_A13
FCC_A1 GAS:G HCP_A3
LAVES_PHASE_C14 LIQUID:L REJECTED
TDB_FEDEMO: rest-ph fcc_a1,bcc_a2,liquid
... the command in full is RESTORE
FCC_A1 BCC_A2 LIQUID:L
RESTORED
TDB_FEDEMO: get
... the command in full is GET_DATA
15:55:00,328 [Thread-0] INFO JavaWrapper: *** Invoking Gibbs Energy System v6 ***
REINITIATING GES .....
ELEMENTS .....
SPECIES ......
PHASES .......
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
PARAMETERS ...
FUNCTIONS ....

Use the command LIST_REFERENCES to see the list of references for assessed data

-OK-
TDB_FEDEMO:
TDB_FEDEMO: go poly
... the command in full is GOTO_MODULE
15:55:00,814 [Thread-0] INFO StandaloneLicenseController: Checking out license for: Thermo-Calc

POLY version 3.32

POLY: s-c t=400, n=1, p=1e5
... the command in full is SET_CONDITION
POLY: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Using global minimization procedure
Calculated 3 grid points in 1 s
POLY: s-a-v 1 t 298 2000,,
... the command in full is SET_AXIS_VARIABLE
POLY:
POLY: save tcex51 y
... the command in full is SAVE_WORKSPACES
POLY: step normal
... the command in full is STEP_WITH_OPTIONS
No initial equilibrium, using default
Step will start from axis value 400.000
...OK
Phase Region from 400.000 for:
BCC_A2
Global test at 4.80000E+02 .... OK
Global test at 5.80000E+02 .... OK
Global test at 6.80000E+02 .... OK
Global test at 7.80000E+02 .... OK
Global test at 8.80000E+02 .... OK
Global test at 9.80000E+02 .... OK
Global test at 1.08000E+03 .... OK
Global test at 1.18000E+03 .... OK
Global check of adding phase at 1.18481E+03
Calculated 81 equilibria
Phase Region from 1184.81 for:
BCC_A2
 FCC_A1
Calculated 2 equilibria
Phase Region from 1184.81 for:
FCC_A1
Global test at 1.26000E+03 .... OK
Global test at 1.36000E+03 .... OK
Global test at 1.46000E+03 .... OK
Global test at 1.56000E+03 .... OK
Global test at 1.66000E+03 .... OK
Global check of adding phase at 1.66747E+03
Calculated 51 equilibria
Phase Region from 1667.47 for:
BCC_A2
FCC_A1
Calculated 2 equilibria
Phase Region from 1667.47 for:
BCC_A2
Global test at 1.74000E+03 .... OK
Global check of adding phase at 1.81095E+03
Calculated 18 equilibria
Phase Region from 1810.95 for:
LIQUID
BCC_A2
Calculated 2 equilibria
Phase Region from 1810.95 for:
LIQUID
Global test at 1.89000E+03 .... OK
Global test at 1.99000E+03 .... OK
Terminating at 2000.00
Calculated 22 equilibria
Phase Region from 400.000 for:
BCC_A2
Global test at 3.20000E+02 .... OK
Terminating at 298.000
Calculated 14 equilibria
*** Buffer saved on file: c:\jenkins\workspace\dev_pipeline\generate_console_examples\examples\tcex51\tcex51.POLY3
POLY: post
POLY-3 POSTPROCESSOR VERSION 3.2
Setting automatic diagram axes
POST: s-d-a x t-k
... the command in full is SET_DIAGRAM_AXIS
POST: s-d-a y vm
... the command in full is SET_DIAGRAM_AXIS
POST:
POST: set-title example 51a
POST: s-l e
... the command in full is SET_LABEL_CURVE_OPTION
POST:
POST: SET_EXP_FILE_FORMAT 5
POST: MAKE c:\jenkins\workspace\dev_pipeline\generate_console_examples/unite/distribution\macroResult.exp Y
... the command in full is MAKE_EXPERIMENTAL_DATAFI
POST: SET_EXP_FILE_FORMAT 10
POST:
POST: plot
... the command in full is PLOT_DIAGRAM

POST:
POST:Hit RETURN to continue
POST: @@ Define and plot density
POST: ent fun density=b*1e-3/vm;
... the command in full is ENTER_SYMBOL
POST: s-d-a y density
... the command in full is SET_DIAGRAM_AXIS
POST: set-axis-text y n
... the command in full is SET_AXIS_TEXT_STATUS
AXIS TEXT : Density [kg/m3]
POST: set-title example 51b
POST:
POST:
POST: SET_EXP_FILE_FORMAT 5
POST: MAKE c:\jenkins\workspace\dev_pipeline\generate_console_examples/unite/distribution\macroResult.exp Y
... the command in full is MAKE_EXPERIMENTAL_DATAFI
POST: SET_EXP_FILE_FORMAT 10
POST:
POST: plot
... the command in full is PLOT_DIAGRAM

POST:
POST:Hit RETURN to continue
POST: @@ Define and plot coefficient of linear
POST: @@ thermal expansion
POST: ent fun alpha_bcc_a2=vm(bcc_a2).t/vm(bcc_a2)/3;
... the command in full is ENTER_SYMBOL
POST: s-d-a y alpha_bcc_a2
... the command in full is SET_DIAGRAM_AXIS
POST: s-l d
... the command in full is SET_LABEL_CURVE_OPTION
POST: set-axis-text y n
... the command in full is SET_AXIS_TEXT_STATUS
AXIS TEXT : Thermal expansivity of BCC
POST: set-title example 51c
POST:
POST:
POST: SET_EXP_FILE_FORMAT 5
POST: MAKE c:\jenkins\workspace\dev_pipeline\generate_console_examples/unite/distribution\macroResult.exp Y
... the command in full is MAKE_EXPERIMENTAL_DATAFI
POST: SET_EXP_FILE_FORMAT 10
POST:
POST: plot
... the command in full is PLOT_DIAGRAM

POST:
POST:Hit RETURN to continue
POST: back
POLY: @@ Volume of Fe-C binary system
POLY: go da
... the command in full is GOTO_MODULE
TDB_FEDEMO: rej sys
... the command in full is REJECT
VA /- DEFINED
REINITIATING GES .....
TDB_FEDEMO: de-sys fe c
... the command in full is DEFINE_SYSTEM
FE C DEFINED
TDB_FEDEMO: rej-ph * all
... the command in full is REJECT
BCC_A2 CBCC_A12 CEMENTITE
CUB_A13 DIAMOND_FCC_A4 FCC_A1
GAS:G GRAPHITE HCP_A3
KSI_CARBIDE LAVES_PHASE_C14 LIQUID:L
M23C6 M5C2 M7C3
REJECTED
TDB_FEDEMO: res-ph fcc_a1,bcc_a2,cementite,liquid
... the command in full is RESTORE
 FCC_A1 BCC_A2 CEMENTITE
LIQUID:L RESTORED
TDB_FEDEMO: get
... the command in full is GET_DATA
REINITIATING GES .....
ELEMENTS .....
SPECIES ......
PHASES .......
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
PARAMETERS ...
FUNCTIONS ....
Use the command LIST_REFERENCES to see the list of references for assessed data
-OK-
TDB_FEDEMO:
TDB_FEDEMO: go poly
... the command in full is GOTO_MODULE
POLY version 3.32
POLY: s-c t=400, n=1, p=1e5
... the command in full is SET_CONDITION
POLY: s-c w(c)=.6e-2
... the command in full is SET_CONDITION
POLY: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Using global minimization procedure
Calculated 628 grid points in 1 s
Found the set of lowest grid points in 0 s
Calculated POLY solution 0 s, total time 1 s
POLY: s-a-v 1 t 298 2000,,
... the command in full is SET_AXIS_VARIABLE
POLY:
POLY: save tcex51 y
... the command in full is SAVE_WORKSPACES
This file contains results from a previous STEP or MAP command.
The SAVE command will save the current status of the program but destroy
the results from the previous STEP or MAP commands.
POLY: step normal
... the command in full is STEP_WITH_OPTIONS
No initial equilibrium, using default
Step will start from axis value 400.000
...OK
Phase Region from 400.000 for:
BCC_A2
CEMENTITE
Global test at 4.80000E+02 .... OK
Global test at 5.80000E+02 .... OK
Global test at 6.80000E+02 .... OK
Global test at 7.80000E+02 .... OK
Global test at 8.80000E+02 .... OK
Global test at 9.80000E+02 .... OK
Global check of adding phase at 9.99685E+02
Calculated 62 equilibria
Phase Region from 999.685 for:
BCC_A2
CEMENTITE
FCC_A1
Calculated 2 equilibria
Phase Region from 999.685 for:
BCC_A2
FCC_A1
Global check of removing phase at 1.02363E+03
Calculated 6 equilibria
Phase Region from 1023.63 for:
FCC_A1
Global test at 1.10000E+03 .... OK
Global test at 1.20000E+03 .... OK
Global test at 1.30000E+03 .... OK
Global test at 1.40000E+03 .... OK
Global test at 1.50000E+03 .... OK
Global test at 1.60000E+03 .... OK
Global check of adding phase at 1.69090E+03
Calculated 70 equilibria
Phase Region from 1690.90 for:
LIQUID
FCC_A1
Global check of removing phase at 1.76294E+03
Calculated 10 equilibria
Phase Region from 1762.94 for:
LIQUID
Global test at 1.84000E+03 .... OK
Global test at 1.94000E+03 .... OK
Terminating at 2000.00
Calculated 27 equilibria
Phase Region from 400.000 for:
BCC_A2
CEMENTITE
Global test at 3.20000E+02 .... OK
Terminating at 298.000
Calculated 14 equilibria
*** Buffer saved on file: c:\jenkins\workspace\dev_pipeline\generate_console_examples\examples\tcex51\tcex51.POLY3
POLY: post
POLY-3 POSTPROCESSOR VERSION 3.2
Setting automatic diagram axes
POST: s-d-a x t-k
... the command in full is SET_DIAGRAM_AXIS
POST: s-d-a y vm
... the command in full is SET_DIAGRAM_AXIS
POST:
POST: set-title example 51d
POST: s-l e
 ... the command in full is SET_LABEL_CURVE_OPTION
POST:
POST:
POST: SET_EXP_FILE_FORMAT 5
POST: MAKE c:\jenkins\workspace\dev_pipeline\generate_console_examples/unite/distribution\macroResult.exp Y
... the command in full is MAKE_EXPERIMENTAL_DATAFI
POST: SET_EXP_FILE_FORMAT 10
POST:
POST: plot
... the command in full is PLOT_DIAGRAM

POST:
POST: set-inter
... the command in full is SET_INTERACTIVE_MODE
POST:
tcex52

SYS:About

Thermo-Calc / DICTRA is software package for calculation of phase diagrams,

simulation of phase transformation kinetics and much more.

Copyright Foundation for Computational Thermodynamics,

Stockholm, Sweden

Software running on Windows 64-bit wordlength

Compiler: unknown compiler
License library version: 9.7.0.0036
Linked: Tue Oct 15 12:24:46 2024

SYS:SYS:MACRO
SYS: set-echo
SYS:
SYS:
SYS: @@ Changing the excess models for interaction
SYS: @@ parameters in a solution phase
SYS:
SYS:
SYS: @@ This example shows how to change the excess models for binary
SYS: @@ and ternary interactions in a solution phase, either through
SYS: @@ direct interactive amendments of phase descriptions within
SYS: @@ the GES module, or enforced by specific type-definitions
SYS: @@ given in a database file retrieved by the TDB module.
SYS: @@ ---------------------------------------------------------------
SYS: @@ For Binary Excess Model: from the default R-K model to
SYS: @@ Mixed-Excess-Model (the phase has to be a substitutional phase)
SYS: @@ ---------------------------------------------------------------
SYS: @@ For Ternary Extrapolation Model: from the default R-K-M model to
SYS: @@ Toop_Kohler model
SYS: @@ ---------------------------------------------------------------
SYS: set-log TCEX52.LOG
Heading: Example showing how to enter a TOOP binary extrapolation model
SYS:
SYS:
SYS: @@ This example uses features not supported by GES6.
SYS: @@ Therefore, we enforce the use of GES5.
SYS: set-ges-version 5
SYS:
SYS: go gibbs
... the command in full is GOTO_MODULE
GIBBS ENERGY SYSTEM
GES5: reinitiate ,,,
Default element reference state symbol index /1/:
GES5: ent-el /- VA A B C
... the command in full is ENTER_ELEMENT
15:56:02,773 [Thread-0] INFO LicenseManager: Initializing user: [email protected]
15:56:02,786 [Thread-0] INFO LicenseController: Running License Spring in DEV environment.
15:56:03,906 [Thread-0] INFO LicenseManager: There is an activated standalone license for [email protected] for TC-
Application
THERMODYNAMIC DATABASE module
Database folder:
C:\jenkins\workspace\dev_pipeline\generate_console_examples\databases\data
Current database: Steels/Fe-Alloys v11.0
VA /- DEFINED
DICTRA_FCC_A1 REJECTED
GES5:
GES5: am_el_d /- ELECTRON_GAS 0.0000E+00 0.0000E+00 0.0000E+00 1
... the command in full is AMEND_ELEMENT_DATA
GES5: am_el_d VA VACUUM 0.0000E+00 0.0000E+00 0.0000E+00 1
... the command in full is AMEND_ELEMENT_DATA
GES5: am_el_d A UNKNOWN 1.0000E+01 0.0000E+00 0.0000E+00 2
... the command in full is AMEND_ELEMENT_DATA
GES5: am_el_d B BETA_RHOMBO_B 1.0811E+01 1.2220E+00 5.9000E+00 2
... the command in full is AMEND_ELEMENT_DATA
GES5: am_el_d C GRAPHITE 1.2011E+01 1.0540E+00 5.7400E+00 2
... the command in full is AMEND_ELEMENT_DATA
GES5:
GES5: ent-phase LIQUID L, 1 A,B,C ; N N
... the command in full is ENTER_PHASE
GES5:
GES5: ent-param G(LIQUID,A;0) 298.15 0; 6000 N!
... the command in full is ENTER_PARAMETER
G(LIQUID,A;0)-H298(UNKNOWN,A;0)
GES5: ent-param G(LIQUID,B;0) 298.15 0; 6000 N!
... the command in full is ENTER_PARAMETER
G(LIQUID,B;0)-H298(BETA_RHOMBO_B,B;0)
GES5: ent-param G(LIQUID,C;0) 298.15 0; 6000 N!
... the command in full is ENTER_PARAMETER
G(LIQUID,C;0)-H298(GRAPHITE,C;0)
GES5:
GES5: ent-param L(LIQUID,A,B;0) 298.15 10000; 6000 N
... the command in full is ENTER_PARAMETER
L(LIQUID,A,B;0)
GES5: ent-param L(LIQUID,A,B;1) 298.15 -10000; 6000 N
... the command in full is ENTER_PARAMETER
L(LIQUID,A,B;1)
GES5:
GES5: list-data ,,

1OUTPUT FROM GIBBS ENERGY SYSTEM ON PC / WINDOWS NT DATE 2024-10-15

FROM DATABASE: User data 2024.10.15

ALL DATA IN SI UNITS

FUNCTIONS VALID FOR 298.15<T< 6000.00 K UNLESS OTHER LIMITS STATED

ELEMENT STABLE ELEMENT REFERENCE MASS H298-H0 S298

-1 /- ELECTRON_GAS 0.0000E+00 0.0000E+00 0.0000E+00
0 VA VACUUM 0.0000E+00 0.0000E+00 0.0000E+00
1 A UNKNOWN 1.0000E+01 0.0000E+00 0.0000E+00
2 B BETA_RHOMBO_B 1.0811E+01 1.2220E+00 5.9000E+00
3 C GRAPHITE 1.2011E+01 1.0540E+00 5.7400E+00

SPECIES STOICHIOMETRY
 1 A A
2 B B
3 C C
4 VA VA

LIQUID
EXCESS MODEL IS REDLICH-KISTER_MUGGIANU
CONSTITUENTS: A,B,C
G(LIQUID,A;0)-H298(UNKNOWN,A;0) = 0.0
G(LIQUID,B;0)-H298(BETA_RHOMBO_B,B;0) = 0.0
G(LIQUID,C;0)-H298(GRAPHITE,C;0) = 0.0
L(LIQUID,A,B;0) = +10000
L(LIQUID,A,B;1) = -10000
SYMBOL STATUS VALUE/FUNCTION
FUNCTION R 298.15 8.31451000000000 ; 6000 N REF0 !
2 RTLNP 20000000 +R*T*LN(1E-05*P)

GES5:Hit RETURN to continue

GES5:
GES5: @@ ==========================================================
GES5: @@ Step 1: Amending the binary excess model:
GES5: @@ ==========================================================
GES5: @@ The default binary excess model is the Redlich-Kister Model
GES5: @@ for all the three associated binary interaction pairs
GES5: @@ (A-B, A-C and B-C)in the substitutional LIQUID solution
GES5: @@ phase (without sublattice) that consists of three elements
GES5: @@ (A, B and C).
GES5:
GES5: @@ Before changing this default binary excess model for the
GES5: @@ ternary LIQUID solution phase, one must have already entered
GES5: @@ the G parameters (for standard Gibbs energies of all pure
GES5: @@ end-members) and L parameters (for binary R-K excess
GES5: @@ interaction energies), as shown here.
GES5:
GES5: @@ In this particular example, we want to change from the
GES5: @@ default R-K binary excess model to the Mixed-Excess-Model
GES5: @@ (with three different binary excess models, namely Legendre,
GES5: @@ Polynom and Redlich-Kister models, applied to the A-B,
GES5: @@ A-C and B-C binaries, respectively), as demonstrated below:
GES5:
GES5: @@ For the A-B interaction, the Legendre binary excess model
GES5: @@ should be used (rather than the default Redlich-Kister
GES5: @@ Model), with the first species (i.e. A) as the independent constituent
GES5: @@ and the second species (i.e. B) as the dependent constituent,
GES5: @@ while the L parameters for the A-B interaction shall remain
GES5: @@ the same as those handled by the R-K model.
GES5: amend-phase-description liquid
AMEND WHAT /COMPOSITION_SETS/: ?
You can amend
EXCESS_MODEL
MAGNETIC_ORDERING
DEBYE_HUCKEL
STATUS_BITS
NEW_CONSTITUENT
RENAME_PHASE
COMPOSITION_SETS
GLASS_TRANSITION
DISORDERED_PART
MAJOR_CONSTITUENT
ZRO2_TRANSITION
REMOVE_ADDITIONS
QUASICHEM_IONIC
QUASICHEM_FACT00
QUASICHEM_IRSID
TERNARY_EXTRAPOLAT
HKF_ELECTROSTATIC
DEFAULT_STABLE
SITE_RATIOS
FRACTION_LIMITS
NEVER_DISORDER_PAR
AMEND WHAT /COMPOSITION_SETS/: excess
MODEL NAME /REDLICH-KISTER_MUGGIANU/: ?
REDLICH-KISTER_MUGGIANU
REDLICH-KISTER_KOHLER
FLORY-HUGGINS POLYMER MODEL
MIXED-EXCESS-MODELS (R-K default)
HKF
PITZER
CENTRAL_ATOM_MODEL
MODEL NAME /REDLICH-KISTER_MUGGIANU/: mixed
First (the independent) constituent: ?
FILE SYSTEM ERROR IN FILHLP
ERROR 1717 READING HELP FILE
First (the independent) constituent: A
Second (the dependent) constituent: B
Excess model type: /LEGENDRE/: ?
Legal choices are: LEGENDRE, POLYNOM or REDLICH-KISTER
Excess model type: /LEGENDRE/: legendre

Any other non-Redlich-Kister binary excess parameters?

First (the independent) constituent: NONE
GES5:
GES5: list-data ,,

1OUTPUT FROM GIBBS ENERGY SYSTEM ON PC / WINDOWS NT DATE 2024-10-15

FROM DATABASE: User data 2024.10.15
ALL DATA IN SI UNITS
FUNCTIONS VALID FOR 298.15<T< 6000.00 K UNLESS OTHER LIMITS STATED

ELEMENT STABLE ELEMENT REFERENCE MASS H298-H0 S298

-1 /- ELECTRON_GAS 0.0000E+00 0.0000E+00 0.0000E+00
0 VA VACUUM 0.0000E+00 0.0000E+00 0.0000E+00
1 A UNKNOWN 1.0000E+01 0.0000E+00 0.0000E+00
2 B BETA_RHOMBO_B 1.0811E+01 1.2220E+00 5.9000E+00
3 C GRAPHITE 1.2011E+01 1.0540E+00 5.7400E+00
 SPECIES STOICHIOMETRY
1 A A
2 B B
3 C C
4 VA VA

LIQUID
EXCESS MODEL IS MIXED-EXCESS-MODELS (R-K default)
CONSTITUENTS: A,B,C
G(LIQUID,A;0)-H298(UNKNOWN,A;0) = 0.0
G(LIQUID,B;0)-H298(BETA_RHOMBO_B,B;0) = 0.0
G(LIQUID,C;0)-H298(GRAPHITE,C;0) = 0.0
$ Binary excess model Legendre with A as independent
L(LIQUID,A,B;0) = +10000
L(LIQUID,A,B;1) = -10000
SYMBOL STATUS VALUE/FUNCTION
FUNCTION R 298.15 8.31451000000000 ; 6000 N REF0 !
2 RTLNP 20000000 +R*T*LN(1E-05*P)

GES5:Hit RETURN to continue

GES5:
GES5: @@ For the A-C interaction, the Polynom binary excess model
GES5: @@ should be used (rather than the default Redlich-Kister
GES5: @@ Model), with the second species (i.e. C) as the
GES5: @@ independent constituent and the first species (i.e. A)
GES5: @@ as the dependent constituent, while the L parameters for
GES5: @@ the A-C interaction shall remain the same as those
GES5: @@ handled by the R-K model.
GES5:
GES5: ent-param G(LIQUID,A,C;0) 298.15 10000; 6000 N
... the command in full is ENTER_PARAMETER
G(LIQUID,A,C;0)
GES5: ent-param G(LIQUID,A,C;1) 298.15 5000; 6000 N
... the command in full is ENTER_PARAMETER
G(LIQUID,A,C;1)
GES5:
GES5: amend-phase-des LIQUID excess mixed C A polynom
... the command in full is AMEND_PHASE_DESCRIPTION
Any other non-Redlich-Kister binary excess parameters?
First (the independent) constituent:
GES5: list-data ,,

1OUTPUT FROM GIBBS ENERGY SYSTEM ON PC / WINDOWS NT DATE 2024-10-15

FROM DATABASE: User data 2024.10.15
ALL DATA IN SI UNITS
FUNCTIONS VALID FOR 298.15<T< 6000.00 K UNLESS OTHER LIMITS STATED

ELEMENT STABLE ELEMENT REFERENCE MASS H298-H0 S298

-1 /- ELECTRON_GAS 0.0000E+00 0.0000E+00 0.0000E+00
0 VA VACUUM 0.0000E+00 0.0000E+00 0.0000E+00
1 A UNKNOWN 1.0000E+01 0.0000E+00 0.0000E+00
2 B BETA_RHOMBO_B 1.0811E+01 1.2220E+00 5.9000E+00
3 C GRAPHITE 1.2011E+01 1.0540E+00 5.7400E+00

SPECIES STOICHIOMETRY
1 A A
2 B B
3 C C
4 VA VA

LIQUID
EXCESS MODEL IS MIXED-EXCESS-MODELS (R-K default)
CONSTITUENTS: A,B,C
G(LIQUID,A;0)-H298(UNKNOWN,A;0) = 0.0
G(LIQUID,B;0)-H298(BETA_RHOMBO_B,B;0) = 0.0
G(LIQUID,C;0)-H298(GRAPHITE,C;0) = 0.0
$ Binary excess model Legendre with A as independent
L(LIQUID,A,B;0) = +10000
L(LIQUID,A,B;1) = -10000
$ Binary excess model Polynom with C as independent
L(LIQUID,A,C;0) = +10000
L(LIQUID,A,C;1) = +5000
SYMBOL STATUS VALUE/FUNCTION
FUNCTION R 298.15 8.31451000000000 ; 6000 N REF0 !
2 RTLNP 20000000 +R*T*LN(1E-05*P)

GES5:Hit RETURN to continue

GES5:
GES5: @@ For the B-C interaction, the default Redlich-Kister binary
GES5: @@ excess model shall still be used; so we do not need to
GES5: @@ amend anything regarding that.
GES5:
GES5: ent-param G(LIQUID,B,C;0) 298.15 10000; 6000 N
... the command in full is ENTER_PARAMETER
G(LIQUID,B,C;0)
GES5: ent-param G(LIQUID,B,C;1) 298.15 -2000; 6000 N
... the command in full is ENTER_PARAMETER
G(LIQUID,B,C;1)
GES5:
GES5: list-data ,,

1OUTPUT FROM GIBBS ENERGY SYSTEM ON PC / WINDOWS NT DATE 2024-10-15

FROM DATABASE: User data 2024.10.15
ALL DATA IN SI UNITS
FUNCTIONS VALID FOR 298.15<T< 6000.00 K UNLESS OTHER LIMITS STATED

ELEMENT STABLE ELEMENT REFERENCE MASS H298-H0 S298

-1 /- ELECTRON_GAS 0.0000E+00 0.0000E+00 0.0000E+00
 0 VA VACUUM 0.0000E+00 0.0000E+00 0.0000E+00
1 A UNKNOWN 1.0000E+01 0.0000E+00 0.0000E+00
2 B BETA_RHOMBO_B 1.0811E+01 1.2220E+00 5.9000E+00
3 C GRAPHITE 1.2011E+01 1.0540E+00 5.7400E+00

SPECIES STOICHIOMETRY
1 A A
2 B B
3 C C
4 VA VA

LIQUID
EXCESS MODEL IS MIXED-EXCESS-MODELS (R-K default)
CONSTITUENTS: A,B,C
G(LIQUID,A;0)-H298(UNKNOWN,A;0) = 0.0
G(LIQUID,B;0)-H298(BETA_RHOMBO_B,B;0) = 0.0
G(LIQUID,C;0)-H298(GRAPHITE,C;0) = 0.0
$ Binary excess model Legendre with A as independent
L(LIQUID,A,B;0) = +10000
L(LIQUID,A,B;1) = -10000
$ Binary excess model Polynom with C as independent
L(LIQUID,A,C;0) = +10000
L(LIQUID,A,C;1) = +5000
L(LIQUID,B,C;0) = +10000
L(LIQUID,B,C;1) = -2000
SYMBOL STATUS VALUE/FUNCTION
FUNCTION R 298.15 8.31451000000000 ; 6000 N REF0 !
2 RTLNP 20000000 +R*T*LN(1E-05*P)

GES5:Hit RETURN to continue

GES5:
GES5: @@ ==========================================================
GES5: @@ Step 2: Amending the ternary extrapolation model:
GES5: @@ ==========================================================
GES5: @@ The default ternary excess model is the
GES5: @@ Redlich-Kister_Muggianu Model (i.e., the MUGGIANU_RESTOR
GES5: @@ method for ternary extrapolation based on binary parameters)
GES5: @@ for the associated ternary interaction terms; when no
GES5: @@ ternary L parameter is entered for that, such a default
GES5: @@ Redlich-Kister_Muggianu Model is thus to be used for
GES5: @@ extrapolation from binary excess energies to ternary
GES5: @@ interactions in the substitutional LIQUID solution phase
GES5: @@ (without sublattice) that consists of three elements
GES5: @@ (A, B and C).
GES5:
GES5: @@ However, in this particular example as follows.
GES5: @@ We shall change from this default R-K-M ternary excess
GES5: @@ model to the TOOP-KOHLER method for the ternary extrapolation
GES5: @@ method, with the species C as the Toop constituent, while
GES5: @@ the species A and B as the Kohler constituents (entering A
GES5: @@ and B, or B and A, as the basis constituent and first
GES5: @@ interacting constituent). This implicitly enforces that,
GES5: @@ during the ternary extrapolation, only the A-B binary
GES5: @@ interaction parameters are utilized in accordance with the
GES5: @@ Kohler ternary extrapolation formula for A-B-C ternary
GES5: @@ interaction, while any other binary interaction parameters
GES5: @@ involving the Toop species C (i.e., of A-C and B-C binaries)
GES5: @@ are used in line with the Toop-Kohler ternary extrapolation
GES5: @@ formula (for the A-C-B and B-C-A ternary interactions). This
GES5: @@ makes the extrapolated ternary excess interaction terms
GES5: @@ different from those handled either by the default
GES5: @@ MUGGIANU_RESTOR method or by the alternative KOHLER-ALL
GES5: @@ method.
GES5:
GES5: @@ Note that only when all the relevant binary excess energies
GES5: @@ in a ternary system are treated by the default Redlich-Kister
GES5: @@ Model (i.e., the Mixed-Excess-Model should have not been
GES5: @@ used), the MUGGIANU_RESTOR method for ternary extrapolations
GES5: @@ is equivalent to the Redlich-Kister_Muggianu Model, or the
GES5: @@ KOHLER-ALL method to the Redlich-Kister_Kohler Model.
GES5:
GES5: amend_phase-des LIQUID
... the command in full is AMEND_PHASE_DESCRIPTION
AMEND WHAT /COMPOSITION_SETS/: ?
You can amend
EXCESS_MODEL
MAGNETIC_ORDERING
DEBYE_HUCKEL
STATUS_BITS
NEW_CONSTITUENT
RENAME_PHASE
COMPOSITION_SETS
GLASS_TRANSITION
DISORDERED_PART
MAJOR_CONSTITUENT
ZRO2_TRANSITION
REMOVE_ADDITIONS
QUASICHEM_IONIC
QUASICHEM_FACT00
QUASICHEM_IRSID
TERNARY_EXTRAPOLAT
HKF_ELECTROSTATIC
DEFAULT_STABLE
SITE_RATIOS
FRACTION_LIMITS
NEVER_DISORDER_PAR
AMEND WHAT /COMPOSITION_SETS/: TERN-EXT
Extrapolation method: /TOOP-KOHLER/: ?
Default method is Muggianu, you can use
TOOP-KOHLER
KOHLER-ALL
MUGGIANU_RESTOR
Extrapolation method: /TOOP-KOHLER/: TOOP-KOHLER
Constituent in sublattice 1: A
First interaction constituent: B
Toop constituent: C
GES5:
GES5: list-data ,,

1OUTPUT FROM GIBBS ENERGY SYSTEM ON PC / WINDOWS NT DATE 2024-10-15

FROM DATABASE: User data 2024.10.15
ALL DATA IN SI UNITS
FUNCTIONS VALID FOR 298.15<T< 6000.00 K UNLESS OTHER LIMITS STATED

ELEMENT STABLE ELEMENT REFERENCE MASS H298-H0 S298

-1 /- ELECTRON_GAS 0.0000E+00 0.0000E+00 0.0000E+00
0 VA VACUUM 0.0000E+00 0.0000E+00 0.0000E+00
1 A UNKNOWN 1.0000E+01 0.0000E+00 0.0000E+00
2 B BETA_RHOMBO_B 1.0811E+01 1.2220E+00 5.9000E+00
3 C GRAPHITE 1.2011E+01 1.0540E+00 5.7400E+00

SPECIES STOICHIOMETRY
1 A A
2 B B
3 C C
4 VA VA

LIQUID
EXCESS MODEL IS MIXED-EXCESS-MODELS (R-K default)
CONSTITUENTS: A,B,C
G(LIQUID,A;0)-H298(UNKNOWN,A;0) = 0.0
G(LIQUID,B;0)-H298(BETA_RHOMBO_B,B;0) = 0.0
G(LIQUID,C;0)-H298(GRAPHITE,C;0) = 0.0
$ Binary excess model Legendre with A as independent
$ Ternary extrapolation for LIQUID using KOHLER A B C
L(LIQUID,A,B;0) = +10000
L(LIQUID,A,B;1) = -10000
$ Binary excess model Polynom with C as independent
$ Ternary extrapolation for LIQUID using TOOP-KOHLER A C B
L(LIQUID,A,C;0) = +10000
L(LIQUID,A,C;1) = +5000
$ Ternary extrapolation for LIQUID using TOOP-KOHLER B C A
L(LIQUID,B,C;0) = +10000
L(LIQUID,B,C;1) = -2000
SYMBOL STATUS VALUE/FUNCTION
FUNCTION R 298.15 8.31451000000000 ; 6000 N REF0 !
2 RTLNP 20000000 +R*T*LN(1E-05*P)

GES5:Hit RETURN to continue

GES5: @@ ==========================================================
GES5: @@ Step 3: Performing an equilibrium calculation using the
GES5: @@ entered and amended descriptions.
GES5: @@ ==========================================================
GES5:
GES5: go p-3
... the command in full is GOTO_MODULE
15:56:04,594 [Thread-0] INFO StandaloneLicenseController: Checking out license for: Thermo-Calc
POLY version 3.32
POLY: s-c t=1500 p=1e5 n=1 x(b)=.2 x(c)=.3
... the command in full is SET_CONDITION
POLY: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Using global minimization procedure
Calculated 1965 grid points in 0 s
Found the set of lowest grid points in 0 s
Calculated POLY solution 0 s, total time 0 s
POLY: l-e , X
... the command in full is LIST_EQUILIBRIUM
Output from POLY-3, equilibrium = 1, label A0 , database: User dat
Conditions:
T=1500, P=100000, N=1, X(B)=0.2, X(C)=0.3
DEGREES OF FREEDOM 0
Temperature 1500.00 K ( 1226.85 C), Pressure 1.000000E+05
Number of moles of components 1.00000E+00, Mass in grams 1.07655E+01
Total Gibbs energy -1.08432E+04, Enthalpy 1.99843E+03, Volume 0.00000E+00
Component Moles M-Fraction Activity Potential Ref.stat
A 5.0000E-01 5.0000E-01 4.7833E-01 -9.1973E+03 SER
B 2.0000E-01 2.0000E-01 1.9875E-01 -2.0151E+04 SER
C 3.0000E-01 3.0000E-01 5.5332E-01 -7.3811E+03 SER
LIQUID Status ENTERED Driving force 0.0000E+00
Moles 1.0000E+00, Mass 1.0766E+01, Volume fraction 0.0000E+00 Mole fractions:
A 5.00000E-01 C 3.00000E-01 B 2.00000E-01
POLY: sh qf(*)
... the command in full is SHOW_VALUE
QF(LIQUID)=0.52168269
POLY: sh gm(*) dgm(*)
... the command in full is SHOW_VALUE
GM(LIQUID)=-10843.162
DGM(LIQUID)=0
POLY:
POLY: save TCEX52a.POLY3 y
... the command in full is SAVE_WORKSPACES
POLY:Hit RETURN to continue
POLY: @@ ==========================================================
POLY: @@ Step 4: Reading the same data from a small database and
POLY: @@ Performing the same equilibrium calculation.
POLY: @@ ==========================================================
POLY:
POLY: go data
... the command in full is GOTO_MODULE
TDB_TCFE11: rej sys
... the command in full is REJECT
VA /- DEFINED
DICTRA_FCC_A1 REJECTED
REINITIATING GES .....
TDB_TCFE11:
TDB_TCFE11: sw user TCEX52-TOOP.TDB
... the command in full is SWITCH_DATABASE
Current database: User defined Database
This database does not support the DATABASE_INFORMATION command
VA /- DEFINED
TDB_USER: d-sys /all
... the command in full is DEFINE_SYSTEM
A B C
DEFINED
TDB_USER: l-sys const
... the command in full is LIST_SYSTEM
LIQUID:L :A B C:
TDB_USER: get
... the command in full is GET_DATA
ELEMENTS .....
SPECIES ......
PHASES .......
PARAMETERS ...
FUNCTIONS ....
Use the command LIST_REFERENCES to see the list of references for assessed data
AFTER ...
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
-OK-
TDB_USER:
TDB_USER:Hit RETURN to continue
TDB_USER: go p-3
... the command in full is GOTO_MODULE
POLY version 3.32
POLY:
POLY: s-c t=1500 p=1e5 n=1 x(b)=.2 x(c)=.3
... the command in full is SET_CONDITION
POLY: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Using global minimization procedure
Calculated 1965 grid points in 0 s
Found the set of lowest grid points in 0 s
Calculated POLY solution 0 s, total time 0 s
POLY: l-e , X
... the command in full is LIST_EQUILIBRIUM
Output from POLY-3, equilibrium = 1, label A0 , database: USER
Conditions:
T=1500, P=100000, N=1, X(B)=0.2, X(C)=0.3
DEGREES OF FREEDOM 0
Temperature 1500.00 K ( 1226.85 C), Pressure 1.000000E+05
Number of moles of components 1.00000E+00, Mass in grams 1.07655E+01
Total Gibbs energy -1.08432E+04, Enthalpy 1.99843E+03, Volume 0.00000E+00
Component Moles M-Fraction Activity Potential Ref.stat
A 5.0000E-01 5.0000E-01 4.7833E-01 -9.1973E+03 SER
B 2.0000E-01 2.0000E-01 1.9875E-01 -2.0151E+04 SER
C 3.0000E-01 3.0000E-01 5.5332E-01 -7.3811E+03 SER
LIQUID Status ENTERED Driving force 0.0000E+00
Moles 1.0000E+00, Mass 1.0766E+01, Volume fraction 0.0000E+00 Mole fractions:
A 5.00000E-01 C 3.00000E-01 B 2.00000E-01
POLY: sh qf(*)
... the command in full is SHOW_VALUE
QF(LIQUID)=0.52168269
POLY: sh gm(*) dgm(*)
... the command in full is SHOW_VALUE
GM(LIQUID)=-10843.162
DGM(LIQUID)=0
POLY:
POLY: save TCEX52b.POLY3 y
... the command in full is SAVE_WORKSPACES
POLY:
POLY:
POLY: @@ As you have noticed, the calculated equilibrium (using the
POLY: @@ small database) is exactly the same as the first
POLY: @@ calculation (with data amended in the GES module
POLY: @@ step-by-step, for the binary/ternary excess models).
POLY:
POLY:
POLY: set-inter
... the command in full is SET_INTERACTIVE
POLY:
tcex53

SYS:About

Thermo-Calc / DICTRA is software package for calculation of phase diagrams,

simulation of phase transformation kinetics and much more.

Copyright Foundation for Computational Thermodynamics,

Stockholm, Sweden

Software running on Windows 64-bit wordlength

Compiler: unknown compiler
License library version: 9.7.0.0036
Linked: Tue Oct 15 12:24:46 2024

SYS:SYS:MACRO
SYS: go sys
SYS: set-echo
SYS:
SYS: set-log TCEX53.LOG
Heading: Pourbaix Diagram Calculations through the TDB-GES-POLY-POST routine
SYS:
SYS: @@ Some Pourbaix diagrams
SYS:
SYS:
SYS: @@ ==========================================================
SYS: @@ Copyright: Thermo-Calc Software AB, Stockholm, Sweden
SYS: @@ Developer: Dr. Pingfang Shi, Thermo-Calc Software AB
SYS: @@ Date: 2014-05-26 (revision)
SYS: @@ Text updated July 2017 (AJW)
SYS:
SYS: @@ ==========================================================
SYS: @@ Example description:
SYS: @@ ==========================================================
SYS: @@ TCEX53 uses the PAQ2 database to calculate some Pourbaix
SYS: @@ diagrams. The DATABASE_RETRIEVAL (TDB),
SYS: @@ GIBBS_ENERGY_SYSTEM (GES), POLY3, and POSTÂ modules are
SYS: @@ used for the Fe-X-H2O-NaCl heterogeneous interaction
SYS: @@ system, where X = Cr-Ni-Co.
SYS:
SYS: @@ Note: The initial bulk composition of Fe-based alloy in
SYS: @@ this calculation is only preliminarily assigned, in which
SYS: @@ the BCC_A2 and/or FCC_A1 solution phase(s) are considered
SYS: @@ as of primarily interest. For practical calculations,
SYS: @@ you need more precise inputs for the initial bulk
SYS: @@ compositions of alloys.
SYS:
SYS: @@ ==========================================================
SYS: @@ Notes about the example and the PAQ2 database:
SYS: @@ ==========================================================
SYS: @@ The so-called Pourbaix diagram is actually a phase diagram
SYS: @@ with independently-varied electropotential (Eh) and
SYS: @@ acidity (pH),for an heterogeneous interaction system at a
SYS: @@ certain bulk composition (that is by default always set as
SYS: @@ 1 kg of water solving a specified amount of metals and
SYS: @@ other solutes), under defined temperature and pressure
SYS: @@ conditions.
SYS:
SYS: @@ The PAQ2 database is specially designed for Pourbaix
SYS: @@ diagram calculations (i.e., Eh-pH plots). It contains an
SYS: @@ AQUEOUS solution phase and REF_ELECTRODE phase (as a
SYS: @@ reference for electron in aqueous electrolyte systems),
SYS: @@ as well as some data for various solid phases (solution
SYS: @@ or stoichiometric) and a gaseous mixture phase.
SYS:
SYS: @@ For more Pourbaix diagram exercises, see TCEX40 and the
SYS: @@ extended examples TCEX40A to TCEX40E.
SYS:
SYS: @@ ==========================================================
SYS: @@ Step 1: Single-Point Calculations for H2O-NaCl system
SYS: @@ ==========================================================
SYS: @@ To demonstrate how to define the molality of NaCl
SYS: @@ in an aqueous-bearing heterogeneous interaction system
SYS:
SYS: @@ Retrieve data from the PAQ2 database:
SYS: go data
... the command in full is GOTO_MODULE
15:57:01,692 [Thread-0] INFO LicenseManager: Initializing user: [email protected]
15:57:01,704 [Thread-0] INFO LicenseController: Running License Spring in DEV environment.
15:57:03,026 [Thread-0] INFO LicenseManager: There is an activated standalone license for [email protected] for TC-
Application
THERMODYNAMIC DATABASE module
Database folder:
C:\jenkins\workspace\dev_pipeline\generate_console_examples\databases\data
Current database: Steels/Fe-Alloys v11.0

VA /- DEFINED
DICTRA_FCC_A1 REJECTED
TDB_TCFE11: rej sys
... the command in full is REJECT
VA /- DEFINED
DICTRA_FCC_A1 REJECTED
REINITIATING GES .....
TDB_TCFE11: @@ Switch to the PAQ2 database
TDB_TCFE11: sw PAQ2
... the command in full is SWITCH_DATABASE
Current database: Public Aqueous Solution (SIT) v2.5
H O ZE
VA DEFINED
LIQUID:L REJECTED
GRAPHITE DIAMOND_A4 FC_ORTHORHOMBIC
MONOCLINIC REJECTED
CBCC_A12 CUB_A13 CHI_A12
FE4N FECN_CHI REJECTED
CEMENTITE M23C6 M7C3
M5C2 M3C2 KSI_CARBIDE
PI REJECTED
FE3C NI3C CR3C2
CR7C3 CR23C6 REJECTED
 COCO3 FECO3 NAHCO3
NA2CO3_S1 NA2CO3_S2 NICO3
CRC6O6 REJECTED
CO3N CRN CR2N
FE2N NI3N REJECTED
NANO2_S1 NANO2_S2 NANO3
REJECTED
COCL2 CRCL2 CRCL3
FECL2 FECL3 NICL2
REJECTED
FECLO NACLO4_S1 NACLO4_S2
REJECTED
TDB_PAQ2: data
... the command in full is DATABASE_INFORMATION
Current database: Public Aqueous Solution (SIT) v2.5
PAQ2
Thermo-Calc PUBLIC AQUEOUS DATABASE FOR POURBAIX MODULE
(based on and replacing AQ in TCC/TCW & PAQ in TCC-Demo/TCW-Demo)
*******************************************************************
(Version 2.5, Feb. 2021)
Copyright @ 1997-2008: Thermo-Calc Software AB, Sweden
This public aqueous solution database contains aqueous solution species,
and gaseous mixture species and solid/liquid (pure and solution) phases
in an 11-element system (Fe-Co-Cr-Na-Ni-C-H-O-N-S-Cl). As a demo version
of the complete TCAQ2 Aqueous Solution Database, it is specially designed
for uses with the apecial POURBAIX module which allows easy and automatic
calculations of the sp-called Pourbaix diagrams (i.e., Eh-pH plots) and
many types of property diagrams. It can also be used in normal TCC/TCW
calculations for aqueous involved hetergeneous interaction systems.
The TCAQ2 Aqueous Solution Database covers 83 elements (compatible with
the SGTE PURE/SSUB/SSOL and other databases), and can be used together
with the SIT (Specific Interaction Theory) Model for complex aqueous
solution that has already implemented in Thermo-Calc.
PAQ has been developed since 1996, and gradually modified and expanded
later on. PAQ2.4 combines 4 files from its previous version PAQ2 [i.e.,
PAQ2setup.TDB for defining elements, species and phases; PAQ2param.TDB
for assigning various functions and parameters for standard properties
of various phases; PAQ2inter.TDB for assigning binary or higher-order
interaction parameters for non-ideal properties of aqueous solution
phase; and PAQ2funct.TDB for entering extra functions referred in
PAQ2param.TDB].
The AQUEOUS solution phase can be treated by the SIT Model, using the
TCAQ2 (or PAQ2) database that can be applied to low PTX conditions (up
to 100 bar, 350 C and 3 molality). However, if investigated hetergeneous
interaction processes occur at high PTX (up to 5 kbar, 1000 C and 10
molality), the other aqueous solution database, called AQS2, which
implies the complete Revised HKF (Helgeson-Kirkham-Flowers) Model, is
required.
Data for pure elements are taken from the SGTE unary database (PURE) with
explicit magnetic and pressure dependencies. The reference state is
298.15 K and 1 bar. All data follow the new temperature scale ITPS 90.
For calculations of the so-called Pourbaix-diagrams (pH-Eh) and related
property diagrams within either the POURBAIX-module or through normal
TDB-GES-POLY-POST routines, following types of phases must be defined
in the heterogeneous interaction systems:
AQUEOUS: from PAQ2 (or PAQS2) or TCAQ2 (or AQS2);
REF_ELECTRODE: from PAQ2 (or PAQS2) or TCAQ2 (or AQS2);
GAS: from PAQ2 (or PAQS2) or SSUB4 (or TCMP2);
Various Solids: from PAQ2 (or PAQS2) or SSOL4 (or TCFE6, TCMP2, etc.).
There are many solid phases (stoichiometric or solution) and a metallic
liquid mixture phase which are included in the public PAQ2 and PAQS2
databases. By default, however, many such phases have been rejected
automatically. Of course, if one wishes to consider any of such phases
(such as Cementite or M23C6) into a defined interaction system, they
can be appropriately restored in the POURBAIX or TDB modules.
Either TCAQ2 or AQS2 databases can be used by the advanced, easy-to-use
POURBAIX Module via its multiple-database option, or be utilized along
with ordinary Thermo-Calc routines. For a gaseous mixture phase, one
could append from the SSUB (SGTE PURE SUBSTANCES DATABASE, which treats
the gas phase as an ideal mixture at all temperatures, pressures and
compositions), or from some non-ideal gaseous/fluid mixture models
implemented in the Thermo-Calc GES system (such as the SUPERFLUID model,
i.e., the non-ideal EOS and non-ideal mixing for the C-H-O-S-N-Ar fluids;
Shi and Saxena, 1992). For other condensed materials except for aqueous
solution species, one could append data (of stoichiometric and solution
solid phases) from any compatible Thermo-Calc database(s) [e.g., PURE,
SSUB, SSOL, TCFE, TCNI, TCNF, CCC1, TTNi, TTTi, TTAl, TTMg, TTZr, NSLD,
SEMC, TCMP, TCES, SALT, ION, SLAG, NOX, NUOX, SNUX, NUMT, GCE, and other
substances/solutions databases), depending upon application systems and
investigated aqueous-bearing heterogeneous interaction processes.
In a normal POLY calculation (single points, stepping, and/or mapping),
one should always remember as the first step to appropriately redefine
the components as follows:
DEF-COMP H2O H+1 Ze Fe Ni NaCl Cl-1 S <& other components> ;
Then, one can appropriately define the equilibrium conditions, e.g.,
SET-COND P=1e5 T=300 B=1000 N(H+1)=0 N(Ze)=0 N(Fe)=1e-6 N(NaCl)=3...;
and set the necessary reference states for some components, e.g.,
SET-REFERENCE-STATE H2O AQUEOUS * 1E5 ;
SET-REFERENCE-STATE ZE REF_ELEC * 1E5 ;
SET-REFERENCE-STATE NaCl HALITE * 1E5 ;
SET-REFERENCE-STATE Fe BCC * 1E5 ;
The pH and Eh are thus defined by entering the following functions:
ENT-SYM FUNC pH=-log10(ACR(H+1)) ;
ENT-SYM FUNC Eh=MUR(ZE)/RNF ;
However, if the reference state for H+1 component has been defined by
SET-REFERENCE-STATE H+1 AQUEOUS * 1E5 ;
then the pH quantity should be alternatively entered as:
ENT-SYM FUNC pH=-log10(ACR(H+1,AQUEOUS)) ;
For defining activity and activity coefficients of the solvent, use:
ENT-SYM FUNC ACRH2O=ACR(H2O,AQUEOUS) ;
ENT-SYM FUNC RCH2O=ACR(H2O,AQUEOUS) ;
while for defining activity, activity coefficients and molality of
a specific solute species "i", use:
ENT-SYM FUNC AIi=ACR(i,AQUEOUS)*AH2O ;
ENT-SYM FUNC RCi=ACR(i,AQUEOUS)*YH2O/Y(AQUEOUS,i) ;
ENT-SYM FUNC MLi=Y(AQUEOUS,i)*AH2O/YH2O ;
where RNF=96485.309, AH2O=55.508435 and YH2O=Y(AQUEOUS,H2O) as
predefined functions, and i=Fe+2 (for instance) as species name.
Important Note: The REF_ELECTRODE phase is the reference electrode which
should always be included in a defined system involving aqueous solution
for the purpose of calculating electron potentail [MUR(ZE)], while this
phase should always be SUSPENDED in all the POLY calculations.
For further information, please contact Dr. Pingfang Shi at TCSAB.
Release History: Version 1.0 initial release (as AQ), 1997
Version 1.1 with minor improvements (as AQ), 1998
 Version 1.2 with minor improvements (as AQ), 2000
Version 2.0 with major improvements (as PAQ2.0), 2002
Version 2.1 with minor improvements (as PAQ2.1), 2003
Version 2.2 with minor improvements (as PAQ2.2), 2006
Version 2.3 with minor improvements (as PAQ2.3), 2007
Version 2.4 with major improvements (as PAQ2.4), 2008
Edited by: Dr. Pingfang Shi (Thermo-Calc Software, 1997-2008).
========================================================================
TDB_PAQ2: d-sys H O Na Cl
... the command in full is DEFINE_SYSTEM
NA CL DEFINED
TDB_PAQ2: l-sys const
... the command in full is LIST_SYSTEM
AQUEOUS:A :H2O H2 H+1 OH-1 H2O2 HO2-1 O2 O3 CL2 CL-1 CLO2 CLO-1 CLO2-1
CLO3-1 CLO4-1 HCLO HCLO2 NA+1:
> Aqueous Solution: using the SIT Model (from TCAQ2 database)
REF_ELECTRODE :ZE:
> Reference Electrode for ZE potentail; always SUSPENDED in POLY.
GAS:G :CL CL2 CL1H1 CL1O1 CL1O2 CL1H1O1 CL2O1 CL1NA1 CL2NA2 CL3NA3 H
H1NA1 H1NA1O1 H1O1 H1O2 H2 H2NA2O2 H2O1 H2O2 NA NA1O1 NA2 NA2O1 NA2O2 O O2
O3:
> Gaseous Mixture, using the ideal gas model
FCC_A1 :NA O:VA:
> This is also the MX (X=C,N) solution phase.
BCC_A2 :NA O:VA:
> This is also the MX3 (X=C,N) solution phase.
HCP_A3 :NA:VA:
> This is also the M2X (X=C,N) solution phase.
HALITE :NA1CL1:
NAO2 :NA1O2:
NA2O_S1 :NA2O1:
NA2O_S2 :NA2O1:
NA2O_S3 :NA2O1:
NA2O2_S1 :NA2O2:
NA2O2_S2 :NA2O2:
NAOH_S1 :H1NA1O1:
NAOH_S2 :H1NA1O1:
TDB_PAQ2: get
... the command in full is GET_DATA
15:57:04,007 [Thread-0] INFO JavaWrapper: *** Invoking Gibbs Energy System v6 ***
REINITIATING GES .....
ELEMENTS .....
SPECIES ......
PHASES .......
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
PARAMETERS ...
FUNCTIONS ....
Use the command LIST_REFERENCES to see the list of references for assessed data
-OK-
15:57:04,485 [Thread-0] WARN MacroProcessingContext: The handling of the excess model command is not yet supported in GES6.
15:57:04,485 [Thread-0] WARN MacroProcessingContext: The handling of the add contribution command is not yet supported in GES6.
15:57:04,486 [Thread-0] WARN MacroProcessingContext: The handling of the fraction limits command is not yet supported in GES6.
TDB_PAQ2:Hit RETURN to continue
TDB_PAQ2:
TDB_PAQ2: @@ Define the system-components and the reference states:
TDB_PAQ2: go p-3
... the command in full is GOTO_MODULE
15:57:04,633 [Thread-0] INFO StandaloneLicenseController: Checking out license for: Thermo-Calc
POLY version 3.32
POLY: d-com H2O H+1 ZE Na Cl
... the command in full is DEFINE_COMPONENTS
POLY: s-r-s H2O AQUEOUS * 1e5
... the command in full is SET_REFERENCE_STATE
POLY: s-r-s ZE REF_ELE * 1e5
... the command in full is SET_REFERENCE_STATE
POLY: l-st c
... the command in full is LIST_STATUS
*** STATUS FOR ALL COMPONENTS
COMPONENT STATUS REF. STATE T(K) P(Pa)
VA ENTERED SER
H2O ENTERED AQUEOUS * 100000
H+1 ENTERED SER
ZE ENTERED REF_ELECTRODE * 100000
NA ENTERED SER
CL ENTERED SER
POLY:
POLY: @@ Define the equilibrium conditions
POLY: @@ ----------------------------------------------------------
POLY: @@ Define P-T and bulk composition in the interaction system
POLY: @@ for the calculations of initial equilibria:
POLY:
POLY: s-c P=1e5 T=298.15 b(H2O)=1000
... the command in full is SET_CONDITION
POLY: s-in-am b(Na1Cl1)=5
... the command in full is SET_INPUT_AMOUNTS
POLY: s-c n(H+1)=0 n(ZE)=0
... the command in full is SET_CONDITION
Convergence in the equilibrium calculation can be hard to reach with zero amount conditions; It is recommended to suspend a component instead of setti
Convergence in the equilibrium calculation can be hard to reach with zero amount conditions; It is recommended to suspend a component instead of setti
POLY: l-c
... the command in full is LIST_CONDITIONS
P=100000, T=298.15, B(H2O)=1000, B(NA)=1.966861769, B(CL)=3.033138231,
N(H+1)=0, N(ZE)=0
DEGREES OF FREEDOM 0
POLY:
POLY: @@ Calculate an equilibrium with only AQUEOUS:
POLY: c-st p *=sus
... the command in full is CHANGE_STATUS
POLY: c-st p AQUEOUS=ent 55.8
... the command in full is CHANGE_STATUS
POLY: l-st p
... the command in full is LIST_STATUS
*** STATUS FOR ALL PHASES
PHASE STATUS DRIVING FORCE MOLES
AQUEOUS ENTERED 0.000000E+00 1.785600E+03
 SUSPENDED PHASES:
REF_ELECTRODE NAOH_S2 NAOH_S1 NAO2 NA2O_S3 NA2O_S2 NA2O_S1 NA2O2_S2 NA2O2_S1
HCP_A3 HALITE FCC_A1 BCC_A2 GAS
POLY: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Using global minimization procedure
Calculated 1212 grid points in 0 s
Found the set of lowest grid points in 0 s
Creating a new composition set AQUEOUS#2
Calculated POLY solution 0 s, total time 0 s
POLY: l-e ,x
... the command in full is LIST_EQUILIBRIUM
Output from POLY-3, equilibrium = 1, label A0 , database: PAQ2
Conditions:
P=100000, T=298.15, B(H2O)=1000, B(NA)=1.966861769, B(CL)=3.033138231,
N(H+1)=0, N(ZE)=0
DEGREES OF FREEDOM 0
Temperature 298.15 K ( 25.00 C), Pressure 1.000000E+05
Number of moles of components 5.56795E+01, Mass in grams 1.00500E+03
Total Gibbs energy -1.70630E+07, Enthalpy -1.59010E+07, Volume 0.00000E+00
Component Moles M-Fraction Activity Potential Ref.stat
H2O 5.5508E+01 9.9693E-01 9.9654E-01 -8.5871E+00 AQUEOUS#
H+1 -9.7239E-08 -1.7464E-09 1.0405E-07 -3.9858E+04 SER
ZE 8.6043E-08 1.5453E-09 3.4476E+12 7.1565E+04 REF_ELEC
NA 8.5554E-02 1.5365E-03 4.5046E-63 -3.5588E+05 SER
CL 8.5554E-02 1.5365E-03 4.1623E-18 -9.9210E+04 SER
AQUEOUS#1 Status ENTERED Driving force 0.0000E+00
Moles 5.5680E+01, Mass 1.0050E+03, Volume fraction 0.0000E+00 Mole fractions:
H2O 9.96927E-01 NA 1.53654E-03 H+1 -1.74641E-09
CL 1.53654E-03 ZE 1.54532E-09
Constitution: SiteFraction Molality Activity log10Act
H2O 9.96927E-01 5.55084E+01 9.96605E-01 -0.0015
CL-1 1.53654E-03 8.55538E-02 6.73425E-02 -1.1717
NA+1 1.53654E-03 8.55538E-02 6.73424E-02 -1.1717
H+1 2.37132E-09 1.32034E-07 1.04050E-07 -6.9828
OH-1 2.19965E-09 1.22476E-07 9.63757E-08 -7.0160
O2 4.70270E-10 2.61844E-08 2.61828E-08 -7.5820
O3 1.00000E-12 0.00000E+00 2.70935E-38 -37.5671
HCLO 1.00000E-12 0.00000E+00 3.25360E-20 -19.4876
H2O2 1.00000E-12 0.00000E+00 3.68420E-21 -20.4337
HCLO2 1.00000E-12 0.00000E+00 1.28717E-37 -36.8904
H2 1.00000E-12 0.00000E+00 5.39110E-43 -42.2683
HO2-1 1.00000E-12 0.00000E+00 7.49315E-26 -25.1253
CLO4-1 1.00000E-12 0.00000E+00 8.09139E-33 -32.0920
CLO3-1 1.00000E-12 0.00000E+00 1.41605E-30 -29.8489
CLO2-1 1.00000E-12 0.00000E+00 1.29472E-32 -31.8878
CLO2 1.00000E-12 0.00000E+00 4.84011E-38 -37.3151
CLO-1 1.00000E-12 0.00000E+00 6.77886E-21 -20.1688
CL2 1.00000E-12 0.00000E+00 4.80004E-25 -24.3188
Solution Properties: pH = 6.9828 Eh = 0.7417 V I = 0.0856
pe = 12.5375 Ah = 71.5647 kJ m* = 0.1711
Aw = 0.9966 Os = 1.1033 pKw = 13.9973
At1= 1.0000E-12 At2= 1.2248E-07 (equiv_mol/kg_H2O)
POLY: l-st p
... the command in full is LIST_STATUS
*** STATUS FOR ALL PHASES
PHASE STATUS DRIVING FORCE MOLES
AQUEOUS#2 ENTERED 0.000000E+00 0.000000E+00
AQUEOUS#1 ENTERED 0.000000E+00 5.567954E+01
SUSPENDED PHASES:
REF_ELECTRODE NAOH_S2 NAOH_S1 NAO2 NA2O_S3 NA2O_S2 NA2O_S1 NA2O2_S2 NA2O2_S1
HCP_A3 HALITE FCC_A1 BCC_A2 GAS
POLY: sh b n n(*)
... the command in full is SHOW_VALUE
B=1005.
N=55.679543
N(H2O)=55.508435, N(H+1)=-9.7239338E-8, N(ZE)=8.6042554E-8,
N(NA)=8.5553782E-2, N(CL)=8.5553803E-2
POLY:Hit RETURN to continue
POLY:
POLY: @@ Calculate an equilibrium with all phases (except for REF_ELE)
POLY:
POLY: c-st p *=ent 0
... the command in full is CHANGE_STATUS
POLY: c-st p AQUEOUS=ent 55.8
... the command in full is CHANGE_STATUS
POLY:
POLY: @@ Always set the REF_ELECTRODE phase as SUSPENDED:
POLY:
POLY: c-st p REF_ELE=sus
... the command in full is CHANGE_STATUS
POLY: l-st p
... the command in full is LIST_STATUS
*** STATUS FOR ALL PHASES
PHASE STATUS DRIVING FORCE MOLES
NAOH_S2 ENTERED 0.000000E+00 0.000000E+00
NAOH_S1 ENTERED 0.000000E+00 0.000000E+00
NAO2 ENTERED 0.000000E+00 0.000000E+00
NA2O_S3 ENTERED 0.000000E+00 0.000000E+00
NA2O_S2 ENTERED 0.000000E+00 0.000000E+00
NA2O_S1 ENTERED 0.000000E+00 0.000000E+00
NA2O2_S2 ENTERED 0.000000E+00 0.000000E+00
NA2O2_S1 ENTERED 0.000000E+00 0.000000E+00
HCP_A3 ENTERED 0.000000E+00 0.000000E+00
HALITE ENTERED 0.000000E+00 0.000000E+00
FCC_A1 ENTERED 0.000000E+00 0.000000E+00
BCC_A2 ENTERED 0.000000E+00 0.000000E+00
AQUEOUS#2 ENTERED 0.000000E+00 0.000000E+00
AQUEOUS#1 ENTERED 0.000000E+00 5.580000E+01
GAS ENTERED 0.000000E+00 0.000000E+00
SUSPENDED PHASES:
REF_ELECTRODE
POLY: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Using global minimization procedure
Calculated 806 grid points in 0 s
Found the set of lowest grid points in 0 s
Calculated POLY solution 1 s, total time 1 s
POLY: l-e ,x
... the command in full is LIST_EQUILIBRIUM
Output from POLY-3, equilibrium = 1, label A0 , database: PAQ2
 Conditions:
P=100000, T=298.15, B(H2O)=1000, B(NA)=1.966861769, B(CL)=3.033138231,
N(H+1)=0, N(ZE)=0
DEGREES OF FREEDOM 0
Temperature 298.15 K ( 25.00 C), Pressure 1.000000E+05
Number of moles of components 5.56795E+01, Mass in grams 1.00500E+03
Total Gibbs energy -1.70630E+07, Enthalpy -1.59010E+07, Volume 0.00000E+00
Component Moles M-Fraction Activity Potential Ref.stat
H2O 5.5508E+01 9.9693E-01 9.9654E-01 -8.5871E+00 AQUEOUS#
H+1 -9.7239E-08 -1.7464E-09 1.0405E-07 -3.9858E+04 SER
ZE 8.6043E-08 1.5453E-09 3.4476E+12 7.1565E+04 REF_ELEC
NA 8.5554E-02 1.5365E-03 4.5046E-63 -3.5588E+05 SER
CL 8.5554E-02 1.5365E-03 4.1623E-18 -9.9210E+04 SER
AQUEOUS#1 Status ENTERED Driving force 0.0000E+00
Moles 5.5680E+01, Mass 1.0050E+03, Volume fraction 0.0000E+00 Mole fractions:
H2O 9.96927E-01 NA 1.53654E-03 H+1 -1.74641E-09
CL 1.53654E-03 ZE 1.54532E-09
Constitution: SiteFraction Molality Activity log10Act
H2O 9.96927E-01 5.55084E+01 9.96605E-01 -0.0015
CL-1 1.53654E-03 8.55538E-02 6.73425E-02 -1.1717
NA+1 1.53654E-03 8.55538E-02 6.73424E-02 -1.1717
H+1 2.37132E-09 1.32034E-07 1.04050E-07 -6.9828
OH-1 2.19965E-09 1.22476E-07 9.63757E-08 -7.0160
O2 4.70270E-10 2.61844E-08 2.61828E-08 -7.5820
O3 1.00000E-12 0.00000E+00 2.70935E-38 -37.5671
HCLO 1.00000E-12 0.00000E+00 3.25360E-20 -19.4876
H2O2 1.00000E-12 0.00000E+00 3.68420E-21 -20.4337
HCLO2 1.00000E-12 0.00000E+00 1.28717E-37 -36.8904
H2 1.00000E-12 0.00000E+00 5.39110E-43 -42.2683
HO2-1 1.00000E-12 0.00000E+00 7.49315E-26 -25.1253
CLO4-1 1.00000E-12 0.00000E+00 8.09139E-33 -32.0920
CLO3-1 1.00000E-12 0.00000E+00 1.41605E-30 -29.8489
CLO2-1 1.00000E-12 0.00000E+00 1.29472E-32 -31.8878
CLO2 1.00000E-12 0.00000E+00 4.84011E-38 -37.3151
CLO-1 1.00000E-12 0.00000E+00 6.77886E-21 -20.1688
CL2 1.00000E-12 0.00000E+00 4.80004E-25 -24.3188
Solution Properties: pH = 6.9828 Eh = 0.7417 V I = 0.0856
pe = 12.5375 Ah = 71.5647 kJ m* = 0.1711
Aw = 0.9966 Os = 1.1033 pKw = 13.9973
At1= 1.0000E-12 At2= 1.2248E-07 (equiv_mol/kg_H2O)
POLY: l-st p
... the command in full is LIST_STATUS
*** STATUS FOR ALL PHASES
PHASE STATUS DRIVING FORCE MOLES
AQUEOUS#2 ENTERED 0.000000E+00 0.000000E+00
AQUEOUS#1 ENTERED 0.000000E+00 5.567954E+01
GAS ENTERED -3.453482E+00 0.000000E+00
HALITE ENTERED -4.519288E+00 0.000000E+00
NAOH_S1 ENTERED -1.737487E+01 0.000000E+00
BCC_A2 ENTERED -1.752962E+01 0.000000E+00
FCC_A1 ENTERED -1.752962E+01 0.000000E+00
NAOH_S2 ENTERED -1.793977E+01 0.000000E+00
NAO2 ENTERED -1.999496E+01 0.000000E+00
NA2O2_S1 ENTERED -2.605088E+01 0.000000E+00
NA2O2_S2 ENTERED -2.640940E+01 0.000000E+00
NA2O_S1 ENTERED -4.241247E+01 0.000000E+00
ENTERED PHASES WITH DRIVING FORCE LESS THAN -4.257992E+01
NA2O_S2 NA2O_S3 HCP_A3
SUSPENDED PHASES:
REF_ELECTRODE
POLY: sh b n n(*)
... the command in full is SHOW_VALUE
B=1005.
N=55.679543
N(H2O)=55.508435, N(H+1)=-9.7239338E-8, N(ZE)=8.6042547E-8,
N(NA)=8.5553782E-2, N(CL)=8.5553803E-2
POLY:
POLY: @@ As shown here, 0.5wt% of NaCl (in 1 kg of H2O) is
POLY: @@ equivalent to 0.085554 molality of NaCl.
POLY:
POLY: @@ Save the workspace for the H2O-NaCl system:
POLY: save TCEX53_a.POLY3 y
... the command in full is SAVE_WORKSPACES
POLY:Hit RETURN to continue
POLY:
POLY: @@ ==========================================================
POLY: @@ Step 2: Single-Point Calculations for Fe-X (X = Cr-Ni-Co)
POLY: @@ ==========================================================
POLY: @@ To demonstrate how to define the initial amount of alloy
POLY: @@ in an aqueous-bearing heterogeneous interaction system:
POLY: @@ ----------------------------------------------------------
POLY: @@ Note: We are only interested in the BCC_A2 and FCC_A1
POLY: @@ phases in the Fe-based alloy, in the current testing
POLY: @@ calculation. If necessary, you can consider other
POLY: @@ phases (which exist in the applied steel material).
POLY:
POLY: go data
... the command in full is GOTO_MODULE
TDB_PAQ2: rej sys
... the command in full is REJECT
H O ZE
VA DEFINED
LIQUID:L REJECTED
GRAPHITE DIAMOND_A4 FC_ORTHORHOMBIC
MONOCLINIC REJECTED
CBCC_A12 CUB_A13 CHI_A12
FE4N FECN_CHI REJECTED
CEMENTITE M23C6 M7C3
M5C2 M3C2 KSI_CARBIDE
PI REJECTED
FE3C NI3C CR3C2
CR7C3 CR23C6 REJECTED
COCO3 FECO3 NAHCO3
NA2CO3_S1 NA2CO3_S2 NICO3
CRC6O6 REJECTED
CO3N CRN CR2N
FE2N NI3N REJECTED
NANO2_S1 NANO2_S2 NANO3
REJECTED
COCL2 CRCL2 CRCL3
FECL2 FECL3 NICL2
 REJECTED
FECLO NACLO4_S1 NACLO4_S2
REJECTED
REINITIATING GES .....
TDB_PAQ2: sw PAQ2
... the command in full is SWITCH_DATABASE
TDB_PAQ2: rej ele H O ZE
... the command in full is REJECT
H O ZE
REJECTED
TDB_PAQ2: d-sys Fe Cr Ni Co
... the command in full is DEFINE_SYSTEM
FE CR NI
CO DEFINED
TDB_PAQ2: l-sys const
... the command in full is LIST_SYSTEM
GAS:G :CO CR CR2 FE NI:
> Gaseous Mixture, using the ideal gas model
FCC_A1 :CO CR FE NI:VA:
> This is also the MX (X=C,N) solution phase.
BCC_A2 :CO CR FE NI:VA:
> This is also the MX3 (X=C,N) solution phase.
HCP_A3 :CO CR FE NI:VA:
> This is also the M2X (X=C,N) solution phase.
SIGMA :CO FE NI:CR:CO CR FE NI:
TDB_PAQ2: rej-ph *
... the command in full is REJECT
GAS:G FCC_A1 BCC_A2
HCP_A3 SIGMA REJECTED
TDB_PAQ2: rest-ph FCC_A1 BCC_A2
... the command in full is RESTORE
FCC_A1 BCC_A2 RESTORED
TDB_PAQ2: get
... the command in full is GET_DATA
REINITIATING GES .....
ELEMENTS .....
SPECIES ......
PHASES .......
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
PARAMETERS ...
FUNCTIONS ....
Use the command LIST_REFERENCES to see the list of references for assessed data
-OK-
TDB_PAQ2:Hit RETURN to continue
TDB_PAQ2:
TDB_PAQ2: go p-3
... the command in full is GOTO_MODULE
POLY version 3.32
POLY:
POLY: @@ You can turn on the Global Minimization:
POLY: Adv-Opt EQ_CALC Y Y !
... the command in full is ADVANCED_OPTIONS
Settings for the minimization of an equilibra:
POLY: Adv-Opt GLOBAL Y 20000 !
... the command in full is ADVANCED_OPTIONS
Settings for global minimization:
POLY:
POLY: s-c P=1e5 T=298.15
... the command in full is SET_CONDITION
POLY:
POLY: @@ The following conditions [system-size B and initial bulk
POLY: @@ composition w(i) of Fe-alloy] corresponds to the total
POLY: @@ initial amount of Fe-based alloy in the interaction,
POLY: @@ i.e., 1 gram of steel (Fe-10Cr-5Ni-1Co wt%).
POLY:
POLY: s-c B=1 w(Cr)=.10 w(Ni)=.05 w(Co)=.01
... the command in full is SET_CONDITION
POLY:
POLY: l-c
... the command in full is LIST_CONDITIONS
P=100000, T=298.15, B=1, W(CR)=0.1, W(NI)=5E-2, W(CO)=1E-2
DEGREES OF FREEDOM 0
POLY: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Using global minimization procedure
Calculated 39232 grid points in 1 s
Found the set of lowest grid points in 0 s
Creating a new composition set BCC_A2#2
Calculated POLY solution 0 s, total time 1 s
Creating a new composition set BCC_A2#3
POLY: l-e ,x
... the command in full is LIST_EQUILIBRIUM
Output from POLY-3, equilibrium = 1, label A0 , database: PAQ2
Conditions:
P=100000, T=298.15, B=1, W(CR)=0.1, W(NI)=5E-2, W(CO)=1E-2
DEGREES OF FREEDOM 0
Temperature 298.15 K ( 25.00 C), Pressure 1.000000E+05
Number of moles of components 1.79859E-02, Mass in grams 1.00000E+00
Total Gibbs energy -1.58616E+02, Enthalpy -1.09889E+01, Volume 1.20553E-07
Component Moles M-Fraction Activity Potential Ref.stat
CO 1.6968E-04 9.4342E-03 4.4157E-08 -4.1983E+04 SER
CR 1.9232E-03 1.0693E-01 5.8926E-02 -7.0192E+03 SER
FE 1.5041E-02 8.3627E-01 3.7073E-02 -8.1679E+03 SER
NI 8.5193E-04 4.7367E-02 7.7089E-04 -1.7769E+04 SER
BCC_A2#3 Status ENTERED Driving force 0.0000E+00
Moles 1.4641E-02, Mass 8.1821E-01, Volume fraction 8.5170E-01 Mole fractions:
FE 9.87131E-01 CO 1.15888E-02 NI 8.17873E-04 CR 4.61992E-04
BCC_A2#1 Status ENTERED Driving force 0.0000E+00
Moles 1.9166E-03, Mass 9.9654E-02, Volume fraction 1.1495E-01 Mole fractions:
CR 9.99946E-01 FE 5.39522E-05 CO 9.25541E-12 NI 8.81026E-12
FCC_A1 Status ENTERED Driving force 0.0000E+00
Moles 1.4280E-03, Mass 8.2138E-02, Volume fraction 3.3346E-02 Mole fractions:
NI 5.88202E-01 FE 4.11792E-01 CO 5.30943E-06 CR 6.98908E-09
POLY: l-st cp
 ... the command in full is LIST_STATUS
*** STATUS FOR ALL COMPONENTS
COMPONENT STATUS REF. STATE T(K) P(Pa)
VA ENTERED SER
CO ENTERED SER
CR ENTERED SER
FE ENTERED SER
NI ENTERED SER
*** STATUS FOR ALL PHASES
PHASE STATUS DRIVING FORCE MOLES
FCC_A1 ENTERED 0.000000E+00 1.428010E-03
BCC_A2#3 ENTERED 0.000000E+00 1.464136E-02
BCC_A2#2 ENTERED 0.000000E+00 0.000000E+00
BCC_A2#1 ENTERED 0.000000E+00 1.916564E-03
POLY: sh b n n(*)
... the command in full is SHOW_VALUE
B=1.
N=1.7985937E-2
N(CO)=1.6968364E-4, N(CR)=1.9232249E-3, N(FE)=1.5041094E-2, N(NI)=8.5193389E-4
POLY:Hit RETURN to continue
POLY:
POLY: s-c T=1073.15
... the command in full is SET_CONDITION
POLY: l-c
... the command in full is LIST_CONDITIONS
P=100000, T=1073.15, B=1, W(CR)=0.1, W(NI)=5E-2, W(CO)=1E-2
DEGREES OF FREEDOM 0
POLY: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Using global minimization procedure
Calculated 39232 grid points in 1 s
Found the set of lowest grid points in 0 s
Calculated POLY solution 0 s, total time 1 s
POLY: l-e ,x
... the command in full is LIST_EQUILIBRIUM
Output from POLY-3, equilibrium = 1, label A0 , database: PAQ2
Conditions:
P=100000, T=1073.15, B=1, W(CR)=0.1, W(NI)=5E-2, W(CO)=1E-2
DEGREES OF FREEDOM 0
Temperature 1073.15 K ( 800.00 C), Pressure 1.000000E+05
Number of moles of components 1.79859E-02, Mass in grams 1.00000E+00
Total Gibbs energy -9.18150E+02, Enthalpy 5.59649E+02, Volume 1.23044E-07
Component Moles M-Fraction Activity Potential Ref.stat
CO 1.6968E-04 9.4342E-03 1.8364E-05 -9.7303E+04 SER
CR 1.9232E-03 1.0693E-01 3.0133E-03 -5.1794E+04 SER
FE 1.5041E-02 8.3627E-01 4.2352E-03 -4.8757E+04 SER
NI 8.5193E-04 4.7367E-02 1.1925E-04 -8.0610E+04 SER
FCC_A1 Status ENTERED Driving force 0.0000E+00
Moles 1.7986E-02, Mass 1.0000E+00, Volume fraction 1.0000E+00 Mole fractions:
FE 8.36270E-01 CR 1.06929E-01 NI 4.73667E-02 CO 9.43424E-03
POLY: l-st cp
... the command in full is LIST_STATUS
*** STATUS FOR ALL COMPONENTS
COMPONENT STATUS REF. STATE T(K) P(Pa)
VA ENTERED SER
CO ENTERED SER
CR ENTERED SER
FE ENTERED SER
NI ENTERED SER
*** STATUS FOR ALL PHASES
PHASE STATUS DRIVING FORCE MOLES
FCC_A1 ENTERED 0.000000E+00 1.798594E-02
BCC_A2#1 ENTERED -1.564120E-02 0.000000E+00
BCC_A2#3 ENTERED -1.564120E-02 0.000000E+00
BCC_A2#2 ENTERED -1.564120E-02 0.000000E+00
POLY: sh b n n(*)
... the command in full is SHOW_VALUE
B=1.
N=1.7985937E-2
N(CO)=1.6968364E-4, N(CR)=1.9232249E-3, N(FE)=1.5041094E-2, N(NI)=8.5193389E-4
POLY: @@
POLY: @@ As shown here, 1 gram of steel (Fe-10Cr-5Ni-1Co wt%)
POLY: @@ is equivalent to:
POLY: @@ n(Fe) = 1.5041094E-2
POLY: @@ n(Cr) = 1.9232249E-3
POLY: @@ n(Ni) = 8.5193389E-4
POLY: @@ n(Co) = 1.6968422E-4
POLY:
POLY: @@ Save the workspace for the Fe-Cr-Ni-Co system:
POLY: save TCEX53_b.POLY3 y
... the command in full is SAVE_WORKSPACES
POLY:Hit RETURN to continue
POLY:
POLY: @@ ==========================================================
POLY: @@ Step 3: Single-Point Calculations for Fe-Cr-Ni-Co + H2O-NaCl
POLY: @@ ==========================================================
POLY: @@ Bulk composition in the heterogeneous interaction system:
POLY: @@ b(H2O) = 1000
POLY: @@ n(NaCl) = 0.085554
POLY: @@ n(Fe) = 1.5041094E-2
POLY: @@ n(Cr) = 1.9232249E-3
POLY: @@ n(Ni) = 8.5193389E-4
POLY: @@ n(Co) = 1.6968422E-4
POLY:
POLY: @@ Retrieve data from the PAQ2 database:
POLY: go data
... the command in full is GOTO_MODULE
TDB_PAQ2: rej sys
... the command in full is REJECT
H O ZE
VA DEFINED
LIQUID:L REJECTED
GRAPHITE DIAMOND_A4 FC_ORTHORHOMBIC
MONOCLINIC REJECTED
CBCC_A12 CUB_A13 CHI_A12
FE4N FECN_CHI REJECTED
CEMENTITE M23C6 M7C3
M5C2 M3C2 KSI_CARBIDE
PI REJECTED
FE3C NI3C CR3C2
 CR7C3 CR23C6 REJECTED
COCO3 FECO3 NAHCO3
NA2CO3_S1 NA2CO3_S2 NICO3
CRC6O6 REJECTED
CO3N CRN CR2N
FE2N NI3N REJECTED
NANO2_S1 NANO2_S2 NANO3
REJECTED
COCL2 CRCL2 CRCL3
FECL2 FECL3 NICL2
REJECTED
FECLO NACLO4_S1 NACLO4_S2
REJECTED
REINITIATING GES .....
TDB_PAQ2: @@ Switch to the PAQ2 database
TDB_PAQ2: sw PAQ2
... the command in full is SWITCH_DATABASE
TDB_PAQ2: d-sys H O Na Cl Fe Cr Ni Co
... the command in full is DEFINE_SYSTEM
NA CL FE
CR NI CO
DEFINED
TDB_PAQ2: l-sys const
... the command in full is LIST_SYSTEM
AQUEOUS:A :H2O H2 H+1 OH-1 H2O2 HO2-1 O2 O3 CO1H2O2 CL2 CL-1 CLO2 CLO-1
CLO2-1 CLO3-1 CLO4-1 HCLO HCLO2 CO+2 CO+3 CR+2 CR+3 CROH+2 CRO+1 CRO2-1
HCRO2 HCRO4-1 CRO4-2 CR2O7-2 FE+2 FE+3 FEOH+1 FEOH+2 FEO3H3-1 FE2O2H2+4
FECL+2 NA+1 NI+2 NIOH+1:
> Aqueous Solution: using the SIT Model (from TCAQ2 database)
REF_ELECTRODE :ZE:
> Reference Electrode for ZE potentail; always SUSPENDED in POLY.
GAS:G :CL CL2 CL1H1 CL1O1 CL1O2 CL1H1O1 CL2O1 CL1CO1 CL1CR1 CL1CR1O1
CL1CR1O2 CL1FE1 CL1NA1 CL1NI1 CL2CO1 CL2CR1 CL2CR1O1 CL2CR1O2 CL2FE1
CL2NA2 CL2NI1 CL3CO1 CL3CR1 CL3CR1O1 CL3FE1 CL3NA3 CL4CO2 CL4CR1 CL4CR1O1
CL4FE2 CL5CR1 CL6CR1 CL6FE2 CO CO1H1 CO1H2O2 CO1O1 CR CR1H1 CR1H1O1
CR1H1O2 CR1H1O3 CR1H2O2 CR1H2O3 CR1H2O4 CR1H3O3 CR1H3O4 CR1H4O4 CR1H4O5
CR1O1 CR1O2 CR1O3 CR2 CR2O1 CR2O2 CR2O3 FE FE1H1O1 FE1H1O2 FE1H2O2 FE1O1
FE1O2 H H1NA1 H1NA1O1 H1NI1 H1NI1O1 H1O1 H1O2 H2 H2NA2O2 H2NI1O2 H2O1 H2O2
NA NA1O1 NA2 NA2O1 NA2O2 NI NI1O1 O O2 O3:
> Gaseous Mixture, using the ideal gas model
FCC_A1 :CO CR FE NA NI O:VA:
> This is also the MX (X=C,N) solution phase.
BCC_A2 :CO CR FE NA NI O:VA:
> This is also the MX3 (X=C,N) solution phase.
HCP_A3 :CO CR FE NA NI:VA:
> This is also the M2X (X=C,N) solution phase.
SIGMA :CO FE NI:CR:CO CR FE NI:
HALITE :NA1CL1:
WUSTITE :FE0.947O1:
MAGNETITE :FE3O4:
HEMATITE :FE2O3:
FE2O3_GAMMA :FE2O3:
FEO2H2 :FE1H2O2:
FEO3H3 :FE1H3O3:
FEOOH :FE1H1O2:
FE2O2O2H2 :FE2H2O4:
COO_S :CO1O1:
CO3O4 :CO3O4:
COO2H2 :CO1H2O2:
CRO2 :CR1O2:
CRO3 :CR1O3:
CR2O3 :CR2O3:
CR5O12 :CR5O12:
CR8O21 :CR8O21:
NAO2 :NA1O2:
NA2O_S1 :NA2O1:
NA2O_S2 :NA2O1:
NA2O_S3 :NA2O1:
NA2O2_S1 :NA2O2:
NA2O2_S2 :NA2O2:
NAOH_S1 :H1NA1O1:
NAOH_S2 :H1NA1O1:
NIO_S1 :NI1O1:
NIO_S2 :NI1O1:
NIO2H2 :H2NI1O2:
NIOOH :H1NI1O2:
FECR2O4 :CR2FE1O4:
COCR2O4 :CO1CR2O4:
NICR2O4 :CR2NI1O4:
NA2CR2O4 :CR2NA2O4:
COFE2O4 :CO1FE2O4:
NIFE2O4 :FE2NI1O4:
NA2CRO4_S1 :CR1NA2O4:
NA2CRO4_S2 :CR1NA2O4:
NA2FEO2 :FE1NA1O2:
TDB_PAQ2:Hit RETURN to continue
TDB_PAQ2:
TDB_PAQ2: rej ph HCP_A3 CBCC_A12 CUB_A13 CHI_A12 Fe4N
... the command in full is REJECT
HCP_A3 REJECTED
TDB_PAQ2: rej ph SIGMA
... the command in full is REJECT
SIGMA REJECTED
TDB_PAQ2: rej ph NaH
... the command in full is REJECT
TDB_PAQ2: get
... the command in full is GET_DATA
REINITIATING GES .....
ELEMENTS .....
SPECIES ......
PHASES .......
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
... the command in full is AMEND_PHASE_DESCRIPTION
PARAMETERS ...
FUNCTIONS ....
Use the command LIST_REFERENCES to see the list of references for assessed data
-OK-
15:57:07,982 [Thread-0] WARN MacroProcessingContext: The handling of the excess model command is not yet supported in GES6.
15:57:07,982 [Thread-0] WARN MacroProcessingContext: The handling of the add contribution command is not yet supported in GES6.
15:57:07,985 [Thread-0] WARN MacroProcessingContext: The handling of the fraction limits command is not yet supported in GES6.
TDB_PAQ2:Hit RETURN to continue
TDB_PAQ2:
TDB_PAQ2: @@ Define system-components and the reference states:
TDB_PAQ2: go p-3
... the command in full is GOTO_MODULE
POLY version 3.32
POLY: d-com H2O H+1 ZE Na Cl Fe Cr Ni Co
... the command in full is DEFINE_COMPONENTS
POLY: s-r-s H2O AQUEOUS * 1e5
... the command in full is SET_REFERENCE_STATE
POLY: s-r-s ZE REF_ELE * 1e5
... the command in full is SET_REFERENCE_STATE
POLY: l-st c
... the command in full is LIST_STATUS
*** STATUS FOR ALL COMPONENTS
COMPONENT STATUS REF. STATE T(K) P(Pa)
VA ENTERED SER
H2O ENTERED AQUEOUS * 100000
H+1 ENTERED SER
ZE ENTERED REF_ELECTRODE * 100000
NA ENTERED SER
CL ENTERED SER
FE ENTERED SER
CR ENTERED SER
NI ENTERED SER
CO ENTERED SER
POLY:
POLY: @@ Define some symbols (constants/variables/functions/tables):
POLY: @@ You can define some important ones e.g., RNF; pH, Eh
POLY: @@ ==========================================================
POLY: @@ Important: With the default reference state (SER) used for
POLY: @@ system-component H+1, the pH condition in aqueous solution
POLY: @@ should be defined as:
POLY: @@ pH = -log10[act(H+1,aqs)] (traditional)
POLY: @@ = -log10[acr(H+1,AQUEOUS)*55.508435] (Thermo-Calc)
POLY: @@ = -ln[acr(H+1,AQUEOUS)*55.508435]*2.302585093
POLY: @@ where
POLY: @@ act(H+1,aqs) is molality_based activity of
POLY: @@ H+1 species (as of the traditional concept);
POLY: @@ acr(H+1,AQ)*AH2O is site-fraction_based activity of
POLY: @@ H+1 species (calculated in Thermo-Calc).
POLY: @@
POLY: @@ Such a definition not only gives correct pH values for all
POLY: @@ thermodynamic models (SIT and HKF) but also does not affect
POLY: @@ the calculation of ACR(H+1) [LNACR(H+1)] quantity that is
POLY: @@ normally used as MAPPING/STEPPING variables in all modules
POLY: @@ (POURBAIX & TDB/GES5/POLY3/POST).
POLY: @@ ==========================================================
POLY:
POLY: @@ You can also choose to define many other symbols (for
POLY: @@ plotting) on the same scope of the POURBAIX module.
POLY:
POLY: @@ A list of valid symbols for the Fe-Cr-Ni-Co-H2O-NaCl
POLY: @@ heterogeneous interaction system on the scope same as the
POLY: @@ automatically defined symbols in the POURBAIX module can be
POLY: @@ found at the end of this MACRO file (but only as a reference).
POLY: @@ ----------------------------------------------------------
POLY: @@ It is important to note that:
POLY: @@ * AH2O is always a constant, and YH2O is the site fraction
POLY: @@ of the solvent H2O, i.e.,
POLY: @@ AH2O = 55.508435
POLY: @@ YH2O = Y(AQ,H2O)
POLY:
POLY: @@ * The AYT and ART quantities are on the Site-Fraction basis:
POLY: @@ AYT for AC(i,AQ)
POLY: @@ ART for ACR(i,AQ)
POLY:
POLY: @@ * The AIT (AIi), RCT (RCi) and MLT (MLi) quantities are
POLY: @@ on the Molality basis:
POLY: @@ AIT for ACR(i,AQ)*AH2O
POLY: @@ as activity based on molality
POLY: @@ RCT for ACR(i,AQ)*YH2O/Y(AQ,i)
POLY: @@ as activity coefficient based on molality
POLY: @@ MLT for Y(AQ,i)*AH2O/YH2O
POLY: @@ as molality
POLY: @@ ----------------------------------------------------------
POLY: @@ AIi = RCi * MLi
POLY: @@ = ACR(i,AQ)*YH2O/Y(AQ,i) * Y(AQ,i)*AH2O/YH2O
POLY: @@ = ACR(i,AQ)*AH2O
POLY:
POLY: @@ * It is always ACR(sp,AQ) = AC(sp,AQ)
POLY:
POLY: @@ * It is always the AIi=AIT(H+1) [=ACR(H+1,AQ)*AH2O]
POLY: @@ quantity, rather than ART(H+1) [=ACR(H+1,AQ)] quantity,
POLY: @@ that is the equivalent property for the acidity
POLY: @@ condition pH.
POLY: @@ ----------------------------------------------------------
POLY:
POLY: ent-sym const AH2O=55.508435
... the command in full is ENTER_SYMBOL
POLY: ent-sym const RNF =96485.309
... the command in full is ENTER_SYMBOL
POLY: ent-sym funct Eh = mur(ZE)/RNF;
... the command in full is ENTER_SYMBOL
POLY: ent-sym funct pH = -log10(acr(H+1,AQUEOUS)*AH2O);
... the command in full is ENTER_SYMBOL
POLY: l-sym
... the command in full is LIST_SYMBOLS
DEFINED CONSTANTS
AH2O=55.508435, RNF=96485.309
DEFINED FUNCTIONS AND VARIABLES%
EH=MUR(ZE)/RNF
PH=- LOG10(ACR(H+1,AQUEOUS)*AH2O )
POLY:
POLY: @@ Define the equilibrium conditions:
POLY: @@ ----------------------------------------------------------
POLY: @@ Define P-T and bulk composition in the interaction system
POLY: @@ for calculating starting point [at e.g pH=7 & Eh=0 (V)]:
POLY:
POLY: @@ P-T conditions:
POLY: s-c P=1e5 T=298.15
... the command in full is SET_CONDITION
POLY: @@
POLY: @@ Alternatively, it can be manually input as below:
POLY: @@ s-c P=
POLY: @@ @?Pressure_in_Pascal:

POLY: @@ s-c T=
POLY: @@ @?Temperature_In_Kelvin:

POLY:
POLY: @@ For Aqueous-involving interaction systems, it is always
POLY: @@ recommended to define 1 kg of H2O, so that it is
POLY: @@ convenient to consider molality quantities and other
POLY: @@ properties in aqueous solution.
POLY:
POLY: s-c b(H2O)=1000
... the command in full is SET_CONDITION
POLY:
POLY: @@ The following is equivalent to 0.085554 mole of NaCl
POLY: @@ in 1 kg of H2O:
POLY: s-c n(Na)=0.085554 n(Cl)=0.085554
... the command in full is SET_CONDITION
POLY:
POLY: @@ For calculating Pourbaix diagrams or other diagrams in
POLY: @@ aqueous-involving interaction system, it is important
POLY: @@ to consider the so-called "effective interaction rate".
POLY:
POLY: @@ The following is equivalent to 1 gram of specified
POLY: @@ steel (Fe-10Cr-5Ni-1Co wt%) in an effective interaction
POLY: @@ with 1 kg of H2O (dissolving 0.085554 mole of NaCl):
POLY:
POLY: s-c n(Fe)=1.5041094E-2 n(Cr)=1.9232249E-3
... the command in full is SET_CONDITION
POLY: s-c n(Ni)=8.5193389E-4 n(Co)=1.6968422E-4
... the command in full is SET_CONDITION
POLY:
POLY: @@ Let's calculate initial equilibrium at pH=7 & Eh=0 (V):
POLY: s-c lnacr(H+1)=-16.11809565 mur(ZE)=0
... the command in full is SET_CONDITION
POLY:
POLY: l-c
... the command in full is LIST_CONDITIONS
P=100000, T=298.15, B(H2O)=1000, N(NA)=8.5554E-2, N(CL)=8.5554E-2,
N(FE)=1.5041094E-2, N(CR)=1.9232249E-3, N(NI)=8.5193389E-4,
N(CO)=1.6968422E-4, LNACR(H+1)=-16.11809565, MUR(ZE)=0
DEGREES OF FREEDOM 0
POLY:
POLY: @@ ==========================================================
POLY: @@ Turn off GLOBAL completely for aqueous calculations
POLY: @@ ----------------------------------------------------------
POLY: @@ Adv-Opt GLOBAL
POLY: @@ Use global minimization as much as possible /N/: N
POLY: @@ Use global minimization for test only? /N/: N
POLY: @@ ------------------------------------------------------
POLY: @@
POLY: Adv-Opt GLOBAL N N !
... the command in full is ADVANCED_OPTIONS
Settings for global minimization:
POLY: @@
POLY: @@ ----------------------------------------------------------
POLY: @@ Adv-Opt EQ_CALC
POLY: @@ Force positive definite phase Hessian /Y/: N
POLY: @@ Control stepsize during minimization /Y/: Y
POLY: @@ ----------------------------------------------------------
POLY: Adv-Opt EQ_CALC N Y !
... the command in full is ADVANCED_OPTIONS
Settings for the minimization of an equilibra:
POLY:
POLY: @@ ==========================================================
POLY: @@ Set numerical limits:
POLY: @@ ----------------------------------------------------------
POLY: @@ Notes:
POLY: @@ For equilibrium calculations (single-point, stepping or
POLY: @@ mapping) of complex aqueous-bearing heterogeneous
POLY: @@ interaction systems, it is recommended to modify the
POLY: @@ numerical limits.
POLY:
POLY: @@ The next command (changing the numerical limits from the
POLY: @@ default values "500 1E-6 1E-12 N" to "20000 1E-6 1E-20 Y")
POLY: @@ makes the following changes:
POLY: @@ 1) Changes "Maximum number of iterations" from the
POLY: @@ default 500 to 20000, which enforces 40 times more
POLY: @@ iterations for each of the calculations in order
POLY: @@ to obtain stable equilibria;
POLY: @@ 2) The "Required accuracy" remains the default value 1E-6.
POLY: @@ It can be changed to 1E-4, that allows less accurate
POLY: @@ calculations but makes it easier/faster to converge;
POLY: @@ 3) Changes "Smallest fraction" from the default site
POLY: @@ fraction of 1E-12 to 1E-20, which is more suitable
POLY: @@ for aqueous solution phases; and
POLY: @@ 4) The "Approximate driving force for metastable phases"
POLY: @@ is changed from the default of "N" to "Y" (meaning
POLY: @@ it should always approximately calculate driving
POLY: @@ forces for metastable phases).
POLY:
POLY: @@ These changes in the numerical limits are essential and
POLY: @@ useful for making sure of finding a converged solution of
POLY: @@ stable equilbria, especially when the heterogeneous
POLY: @@ interaction system becomes more complicated.
POLY: @@ ----------------------------------------------------------
POLY:
POLY: s-n-l 20000 1e-6 1e-20 Y
... the command in full is SET_NUMERICAL_LIMITS
LIMITATIONS of the present version of Thermo-Calc
Max number of elements : 80
Max number of species :5000
Max number of sublattices in a phase : 10
Max number of constituents in a phase: : 200
Max number of constituents in an ideal phase :5000
POLY:
POLY:
POLY: @@ Calculate an equilibrium with only AQUEOUS:
POLY: c-st p *=sus
... the command in full is CHANGE_STATUS
POLY: c-st p AQUEOUS=ent 55.8
... the command in full is CHANGE_STATUS
POLY: l-st p
... the command in full is LIST_STATUS
*** STATUS FOR ALL PHASES
PHASE STATUS DRIVING FORCE MOLES
AQUEOUS ENTERED 0.000000E+00 6.138000E+03
SUSPENDED PHASES:
WUSTITE REF_ELECTRODE NIO_S2 NIO_S1 NIOOH NIO2H2 NIFE2O4 NICR2O4 NAOH_S2
NAOH_S1 NAO2 NA2O_S3 NA2O_S2 NA2O_S1 NA2O2_S2 NA2O2_S1 NA2FEO2 NA2CRO4_S2
NA2CRO4_S1 NA2CR2O4 MAGNETITE HEMATITE HALITE FEOOH FEO3H3 FEO2H2 FECR2O4
FE2O3_GAMMA FE2O2O2H2 FCC_A1 CRO3 CRO2 CR8O21 CR5O12 CR2O3 COO_S COO2H2
COFE2O4 COCR2O4 CO3O4 BCC_A2 GAS
POLY: c-e
... the command in full is COMPUTE_EQUILIBRIUM
Global equilibrium calculation turned off, you can turn it on with
ADVANCED_OPTIONS GLOBAL_MINIMIZATION Y,,,,,,,,
109 ITS, CPU TIME USED 0 SECONDS
POLY: l-e ,x
... the command in full is LIST_EQUILIBRIUM
Output from POLY-3, equilibrium = 1, label A0 , database: PAQ2
Conditions:
P=100000, T=298.15, B(H2O)=1000, N(NA)=8.5554E-2, N(CL)=8.5554E-2,
N(FE)=1.5041094E-2, N(CR)=1.9232249E-3, N(NI)=8.5193389E-4,
N(CO)=1.6968422E-4, LNACR(H+1)=-16.11809565, MUR(ZE)=0
DEGREES OF FREEDOM 0
Temperature 298.15 K ( 25.00 C), Pressure 1.000000E+05
Number of moles of components 5.57254E+01, Mass in grams 1.00599E+03
Total Gibbs energy -1.70641E+07, Enthalpy -1.59024E+07, Volume -4.21624E-08
Component Moles M-Fraction Activity Potential Ref.stat
H2O 5.5508E+01 9.9611E-01 9.9606E-01 -9.7846E+00 AQUEOUS
H+1 -1.0027E-02 -1.7993E-04 1.0000E-07 -3.9956E+04 SER
ZE 3.7895E-02 6.8003E-04 1.0000E+00 0.0000E+00 REF_ELEC
NA 8.5554E-02 1.5353E-03 1.5211E-50 -2.8436E+05 SER
CL 8.5554E-02 1.5353E-03 1.1822E-30 -1.7083E+05 SER
FE 1.5041E-02 2.6991E-04 1.2285E-18 -1.0223E+05 SER
CR 1.9232E-03 3.4513E-05 1.6596E-45 -2.5561E+05 SER
NI 8.5193E-04 1.5288E-05 6.0058E-14 -7.5468E+04 SER
CO 1.6968E-04 3.0450E-06 3.2708E-16 -8.8391E+04 SER
AQUEOUS Status ENTERED Driving force 0.0000E+00
Moles 5.5725E+01, Mass 1.0060E+03, Volume fraction 1.0000E+00 Mole fractions:
H2O 9.96107E-01 ZE 6.80033E-04 NI 1.52881E-05
CL 1.53528E-03 FE 2.69915E-04 CO 3.04501E-06
NA 1.53528E-03 CR 3.45125E-05 H+1 -1.79930E-04
Constitution: SiteFraction Molality Activity log10Act
H2O 9.96604E-01 5.55084E+01 9.96157E-01 -0.0017
CL-1 1.53628E-03 8.55668E-02 6.59412E-02 -1.1808
NA+1 1.53628E-03 8.55668E-02 6.59591E-02 -1.1807
FE+2 1.56791E-04 8.73285E-03 3.08751E-03 -2.5104
FEOH+1 1.13299E-04 6.31049E-03 4.86919E-03 -2.3125
CRO+1 3.00740E-05 1.67505E-03 1.29247E-03 -2.8886
NI+2 1.52852E-05 8.51348E-04 3.02381E-04 -3.5194
CROH+2 3.38456E-06 1.88512E-04 6.68399E-05 -4.1750
CO+2 3.04698E-06 1.69710E-04 6.02711E-05 -4.2199
HCRO2 1.05903E-06 5.89856E-05 5.89799E-05 -4.2293
NIOH+1 1.28111E-08 7.13548E-07 5.50574E-07 -6.2592
CR+3 1.12056E-08 6.24122E-07 6.07385E-08 -7.2165
CRO2-1 6.16631E-09 3.43448E-07 2.65005E-07 -6.5767
OH-1 2.33522E-09 1.30066E-07 1.00231E-07 -6.9990
H+1 2.32641E-09 1.29576E-07 1.00000E-07 -7.0000
FEOH+2 1.10316E-12 6.14435E-11 2.17858E-11 -10.6618
CR+2 1.47493E-16 8.21498E-15 2.91275E-15 -14.5357
FE+3 6.69156E-17 3.72704E-15 3.61605E-16 -15.4418
FECL+2 3.43228E-17 1.91170E-15 6.77823E-16 -15.1689
H2 1.06276E-19 5.91933E-18 5.91876E-18 -17.2278
FE2O2H2+4 2.32944E-20 1.29744E-18 2.05117E-20 -19.6880
O3 1.00000E-20 0.00000E+00 2.0444E-113 -112.6894
FEO3H3-1 1.00000E-20 0.00000E+00 4.15261E-44 -43.3817
H2O2 1.00000E-20 0.00000E+00 3.35251E-46 -45.4746
CRO4-2 1.00000E-20 0.00000E+00 1.67197E-26 -25.7768
HCLO 1.00000E-20 0.00000E+00 2.78756E-45 -44.5548
HCLO2 1.00000E-20 0.00000E+00 1.00400E-87 -86.9983
CR2O7-2 1.00000E-20 0.00000E+00 9.28118E-52 -51.0324
HCRO4-1 1.00000E-20 0.00000E+00 5.05292E-27 -26.2965
HO2-1 1.00000E-20 0.00000E+00 7.09471E-51 -50.1491
CO1H2O2 1.00000E-20 0.00000E+00 5.9656E-101 -100.2243
CO+3 1.00000E-20 0.00000E+00 7.96270E-38 -37.0989
O2 1.00000E-20 0.00000E+00 2.17014E-58 -57.6635
CLO4-1 1.00000E-20 0.00000E+00 5.4430E-133 -132.2642
CLO3-1 1.00000E-20 0.00000E+00 1.0463E-105 -104.9803
CLO2-1 1.00000E-20 0.00000E+00 1.05079E-82 -81.9785
CLO2 1.00000E-20 0.00000E+00 1.1394E-100 -99.9433
CLO-1 1.00000E-20 0.00000E+00 6.04311E-46 -45.2187
CL2 1.00000E-20 0.00000E+00 3.87204E-50 -49.4121
Solution Properties: pH = 7.0000 Eh = 0.0000 V I = 0.1094
pe = 0.0000 Ah = 0.0000 kJ m* = 0.1891
Aw = 0.9962 Os = 1.1300 pKw = 13.9973
At1= 1.0000E-20 At2= 1.3007E-07 (equiv_mol/kg_H2O)
POLY: l-st p
... the command in full is LIST_STATUS
*** STATUS FOR ALL PHASES
PHASE STATUS DRIVING FORCE MOLES
AQUEOUS ENTERED 0.000000E+00 5.572540E+01
SUSPENDED PHASES:
WUSTITE REF_ELECTRODE NIO_S2 NIO_S1 NIOOH NIO2H2 NIFE2O4 NICR2O4 NAOH_S2
NAOH_S1 NAO2 NA2O_S3 NA2O_S2 NA2O_S1 NA2O2_S2 NA2O2_S1 NA2FEO2 NA2CRO4_S2
NA2CRO4_S1 NA2CR2O4 MAGNETITE HEMATITE HALITE FEOOH FEO3H3 FEO2H2 FECR2O4
FE2O3_GAMMA FE2O2O2H2 FCC_A1 CRO3 CRO2 CR8O21 CR5O12 CR2O3 COO_S COO2H2
COFE2O4 COCR2O4 CO3O4 BCC_A2 GAS
POLY: sh b n n(*)
... the command in full is SHOW_VALUE
B=1005.9899
N=55.725397
N(H2O)=55.508435, N(H+1)=-1.0026646E-2, N(ZE)=3.7895099E-2, N(NA)=8.5554E-2,
N(CL)=8.5554E-2, N(FE)=1.5041094E-2, N(CR)=1.9232249E-3,
N(NI)=8.5193389E-4, N(CO)=1.6968422E-4
POLY:Hit RETURN to continuePOLY:
POLY: @@ Calculate an equilibrium with all phases (except for REF_ELE):
POLY:
POLY: c-st p *=ent 0

... the command in full is CHANGE_STATUS

POLY: c-st p AQUEOUS=ent 55.8
... the command in full is CHANGE_STATUS
POLY: @@ Always set the REF_ELECTRODE phase as SUSPENDED:
POLY: c-st p REF_ELE=sus
... the command in full is CHANGE_STATUS
POLY: l-st p
... the command in full is LIST_STATUS
*** STATUS FOR ALL PHASES
PHASE STATUS DRIVING FORCE MOLES
WUSTITE ENTERED 0.000000E+00 0.000000E+00
NIO_S2 ENTERED 0.000000E+00 0.000000E+00
NIO_S1 ENTERED 0.000000E+00 0.000000E+00
NIOOH ENTERED 0.000000E+00 0.000000E+00
NIO2H2 ENTERED 0.000000E+00 0.000000E+00
NIFE2O4 ENTERED 0.000000E+00 0.000000E+00
NICR2O4 ENTERED 0.000000E+00 0.000000E+00
NAOH_S2 ENTERED 0.000000E+00 0.000000E+00
NAOH_S1 ENTERED 0.000000E+00 0.000000E+00
NAO2 ENTERED 0.000000E+00 0.000000E+00
NA2O_S3 ENTERED 0.000000E+00 0.000000E+00
NA2O_S2 ENTERED 0.000000E+00 0.000000E+00
NA2O_S1 ENTERED 0.000000E+00 0.000000E+00
NA2O2_S2 ENTERED 0.000000E+00 0.000000E+00
NA2O2_S1 ENTERED 0.000000E+00 0.000000E+00
NA2FEO2 ENTERED 0.000000E+00 0.000000E+00
NA2CRO4_S2 ENTERED 0.000000E+00 0.000000E+00
NA2CRO4_S1 ENTERED 0.000000E+00 0.000000E+00
NA2CR2O4 ENTERED 0.000000E+00 0.000000E+00
MAGNETITE ENTERED 0.000000E+00 0.000000E+00
HEMATITE ENTERED 0.000000E+00 0.000000E+00
HALITE ENTERED 0.000000E+00 0.000000E+00
FEOOH ENTERED 0.000000E+00 0.000000E+00
FEO3H3 ENTERED 0.000000E+00 0.000000E+00
FEO2H2 ENTERED 0.000000E+00 0.000000E+00
FECR2O4 ENTERED 0.000000E+00 0.000000E+00
FE2O3_GAMMA ENTERED 0.000000E+00 0.000000E+00
FE2O2O2H2 ENTERED 0.000000E+00 0.000000E+00
FCC_A1 ENTERED 0.000000E+00 0.000000E+00
CRO3 ENTERED 0.000000E+00 0.000000E+00
CRO2 ENTERED 0.000000E+00 0.000000E+00
CR8O21 ENTERED 0.000000E+00 0.000000E+00
CR5O12 ENTERED 0.000000E+00 0.000000E+00
CR2O3 ENTERED 0.000000E+00 0.000000E+00
COO_S ENTERED 0.000000E+00 0.000000E+00
COO2H2 ENTERED 0.000000E+00 0.000000E+00
COFE2O4 ENTERED 0.000000E+00 0.000000E+00
COCR2O4 ENTERED 0.000000E+00 0.000000E+00
CO3O4 ENTERED 0.000000E+00 0.000000E+00
BCC_A2 ENTERED 0.000000E+00 0.000000E+00
AQUEOUS ENTERED 0.000000E+00 5.583623E+01
GAS ENTERED 0.000000E+00 0.000000E+00
SUSPENDED PHASES:
REF_ELECTRODE
POLY: c-e
... the command in full is COMPUTE_EQUILIBRIUM
78 ITS, CPU TIME USED 0 SECONDS
POLY: l-e ,x
... the command in full is LIST_EQUILIBRIUM
Output from POLY-3, equilibrium = 1, label A0 , database: PAQ2
Conditions:
P=100000, T=298.15, B(H2O)=1000, N(NA)=8.5554E-2, N(CL)=8.5554E-2,
N(FE)=1.5041094E-2, N(CR)=1.9232249E-3, N(NI)=8.5193389E-4,
N(CO)=1.6968422E-4, LNACR(H+1)=-16.11809565, MUR(ZE)=0
DEGREES OF FREEDOM 0
Temperature 298.15 K ( 25.00 C), Pressure 1.000000E+05
Number of moles of components 5.56976E+01, Mass in grams 1.00595E+03
Total Gibbs energy -1.70627E+07, Enthalpy -1.59010E+07, Volume -3.10120E-16
Component Moles M-Fraction Activity Potential Ref.stat
H2O 5.5508E+01 9.9660E-01 9.9654E-01 -8.5924E+00 AQUEOUS
H+1 -5.2910E-02 -9.4995E-04 1.0000E-07 -3.9956E+04 SER
ZE 5.2936E-02 9.5042E-04 1.0000E+00 -4.4035E-12 REF_ELEC
NA 8.5554E-02 1.5360E-03 1.5537E-50 -2.8431E+05 SER
CL 8.5554E-02 1.5360E-03 1.2078E-30 -1.7077E+05 SER
FE 1.5041E-02 2.7005E-04 5.2232E-26 -1.4431E+05 SER
CR 1.9232E-03 3.4530E-05 1.2572E-53 -3.0196E+05 SER
NI 8.5193E-04 1.5296E-05 1.0073E-15 -8.5603E+04 SER
CO 1.6968E-04 3.0465E-06 1.5331E-20 -1.1310E+05 SER
AQUEOUS Status ENTERED Driving force 0.0000E+00
Moles 5.5653E+01, Mass 1.0045E+03, Volume fraction 1.0000E+00 Mole fractions:
H2O 9.96925E-01 ZE 4.72606E-07 FE 1.08577E-11
CL 1.53727E-03 NI 2.36161E-07 CR 2.55062E-13
NA 1.53727E-03 CO 1.31447E-10 H+1 -2.25543E-10
Constitution: SiteFraction Molality Activity log10Act
H2O 9.96925E-01 5.55084E+01 9.96603E-01 -0.0015
CL-1 1.53727E-03 8.55948E-02 6.73703E-02 -1.1715
NA+1 1.53727E-03 8.55948E-02 6.73703E-02 -1.1715
NI+2 2.35950E-07 1.31376E-05 5.07139E-06 -5.2949
OH-1 2.28889E-09 1.27444E-07 1.00279E-07 -6.9988
H+1 2.27916E-09 1.26903E-07 1.00000E-07 -7.0000
NIOH+1 2.10599E-10 1.17261E-08 9.23842E-09 -8.0344
CO+2 1.31447E-10 7.31890E-09 2.82496E-09 -8.5490
FE+2 6.13590E-12 3.41645E-10 1.31278E-10 -9.8818
FEOH+1 4.72178E-12 2.62907E-10 2.07132E-10 -9.6838
CRO+1 2.23303E-13 1.24334E-11 9.79571E-12 -11.0090
CROH+2 2.36100E-14 1.31459E-12 5.06585E-13 -12.2953
HCRO2 8.03267E-15 4.47256E-13 4.47228E-13 -12.3495
CR+3 7.04094E-17 3.92037E-15 4.60120E-16 -15.3371
CRO2-1 4.58077E-17 2.55056E-15 2.00946E-15 -14.6969
H2 1.06307E-19 5.91913E-18 5.91876E-18 -17.2278
FEOH+2 4.31923E-20 2.40493E-18 9.26752E-19 -18.0330
O3 1.00000E-20 5.56796E-19 2.0474E-113 -112.6888
FEO3H3-1 1.00000E-20 5.56796E-19 1.76819E-51 -50.7525
FECL+2 1.00000E-20 5.56796E-19 2.94449E-23 -22.5310
FE2O2H2+4 1.00000E-20 5.56796E-19 3.71178E-35 -34.4304
FE+3 1.00000E-20 5.56796E-19 1.53750E-23 -22.8132
 H2O2 1.00000E-20 5.56796E-19 3.35574E-46 -45.4742
HCLO 1.00000E-20 5.56796E-19 2.84935E-45 -44.5453
CRO4-2 1.00000E-20 5.56796E-19 1.26903E-34 -33.8965
HCLO2 1.00000E-20 5.56796E-19 1.02675E-87 -86.9885
HCRO4-1 1.00000E-20 5.56796E-19 3.83517E-35 -34.4162
CR2O7-2 1.00000E-20 5.56796E-19 5.34416E-68 -67.2721
HO2-1 1.00000E-20 5.56796E-19 7.10153E-51 -50.1486
CR+2 1.00000E-20 5.56796E-19 2.20654E-23 -22.6563
CO1H2O2 1.00000E-20 5.56796E-19 2.7988E-105 -104.5530
CO+3 1.00000E-20 5.56796E-19 3.73219E-42 -41.4280
O2 1.00000E-20 5.56796E-19 2.17223E-58 -57.6631
CLO4-1 1.00000E-20 5.56796E-19 5.5717E-133 -132.2540
CLO3-1 1.00000E-20 5.56796E-19 1.0705E-105 -104.9704
CLO2-1 1.00000E-20 5.56796E-19 1.07460E-82 -81.9688
CLO2 1.00000E-20 5.56796E-19 1.1652E-100 -99.9336
CLO-1 1.00000E-20 5.56796E-19 6.17706E-46 -45.2092
CL2 1.00000E-20 5.56796E-19 4.04170E-50 -49.3934
Solution Properties: pH = 7.0000 Eh = -0.0000 V I = 0.0856
pe = -0.0000 Ah = -0.0000 kJ m* = 0.1712
Aw = 0.9966 Os = 1.1033 pKw = 13.9973
At1= 1.0000E-20 At2= 1.2744E-07 (equiv_mol/kg_H2O)
HEMATITE Status ENTERED Driving force 0.0000E+00
Moles 3.3409E-02, Mass 1.0670E+00, Volume fraction 0.0000E+00 Mole fractions:
ZE 1.20000E+00 NI 0.00000E+00 NA 0.00000E+00
H2O 6.00000E-01 CR 0.00000E+00 CO 0.00000E+00
FE 4.00000E-01 CL 0.00000E+00 H+1 -1.20000E+00
NIFE2O4 Status ENTERED Driving force 0.0000E+00
Moles 5.8715E-03, Mass 1.9660E-01, Volume fraction 0.0000E+00 Mole fractions:
ZE 1.14286E+00 NI 1.42857E-01 NA 0.00000E+00
H2O 5.71429E-01 CR 0.00000E+00 CO 0.00000E+00
FE 2.85714E-01 CL 0.00000E+00 H+1 -1.14286E+00
CR2O3 Status ENTERED Driving force 0.0000E+00
Moles 3.9597E-03, Mass 1.2037E-01, Volume fraction 0.0000E+00 Mole fractions:
ZE 1.20000E+00 NI 0.00000E+00 NA 0.00000E+00
H2O 6.00000E-01 FE 0.00000E+00 CO 0.00000E+00
CR 4.00000E-01 CL 0.00000E+00 H+1 -1.20000E+00
COCR2O4 Status ENTERED Driving force 0.0000E+00
Moles 1.1877E-03, Mass 3.8504E-02, Volume fraction 0.0000E+00 Mole fractions:
ZE 1.14286E+00 CO 1.42857E-01 NA 0.00000E+00
H2O 5.71429E-01 NI 0.00000E+00 FE 0.00000E+00
CR 2.85714E-01 CL 0.00000E+00 H+1 -1.14286E+00
POLY: l-st p
... the command in full is LIST_STATUS
*** STATUS FOR ALL PHASES
PHASE STATUS DRIVING FORCE MOLES
NIFE2O4 ENTERED 0.000000E+00 5.871536E-03
HEMATITE ENTERED 0.000000E+00 3.340878E-02
CR2O3 ENTERED 0.000000E+00 3.959678E-03
COCR2O4 ENTERED 0.000000E+00 1.187738E-03
AQUEOUS ENTERED 0.000000E+00 5.565313E+01
FECR2O4 ENTERED -1.007600E-01 0.000000E+00
FE2O2O2H2 ENTERED -1.872978E-01 0.000000E+00
FEOOH ENTERED -2.260402E-01 0.000000E+00
COFE2O4 ENTERED -8.149192E-01 0.000000E+00
FEO3H3 ENTERED -1.157510E+00 0.000000E+00
NICR2O4 ENTERED -1.415362E+00 0.000000E+00
FE2O3_GAMMA ENTERED -1.461433E+00 0.000000E+00
MAGNETITE ENTERED -1.556302E+00 0.000000E+00
NIO2H2 ENTERED -3.146330E+00 0.000000E+00
NIO_S1 ENTERED -4.159999E+00 0.000000E+00
ENTERED PHASES WITH DRIVING FORCE LESS THAN -4.169527E+00
NIO_S2 HALITE COO2H2 FEO2H2 NA2CR2O4 NA2FEO2 CO3O4 WUSTITE COO_S CRO2
NA2CRO4_S1 NA2CRO4_S2 NIOOH CR5O12 NAOH_S1 NAOH_S2 CR8O21 CRO3 GAS NA2O2_S1
NA2O2_S2 NA2O_S1 NA2O_S2 NA2O_S3 NAO2 FCC_A1 BCC_A2
SUSPENDED PHASES:
REF_ELECTRODE
POLY: sh b n n(*)
... the command in full is SHOW_VALUE
B=1005.9467
N=55.697555
N(H2O)=55.508435, N(H+1)=-5.2909903E-2, N(ZE)=5.2936192E-2, N(NA)=8.5554E-2,
N(CL)=8.5554E-2, N(FE)=1.5041094E-2, N(CR)=1.9232249E-3,
N(NI)=8.5193389E-4, N(CO)=1.6968422E-4
POLY:
POLY: @@ Save the workspace for the single-point equilibrium
POLY: @@ of the Fe-Cr-Ni-Co + H2O-NaCl system:
POLY:
POLY: save TCEX53_c.POLY3 y
... the command in full is SAVE_WORKSPACES
POLY:Hit RETURN to continuePOLY:

POLY: @@ ==========================================================
POLY: @@ Step 4: Pourbaix Diagram Mapping for Fe-Cr-Ni-Co + H2O-NaCl
POLY: @@ ==========================================================
POLY:
POLY: @@ Define the mapping variables for Pourbaix diagram:
POLY: @@ pH from 0 to 14
POLY: @@ Eh from -1.2 to 1.5 (V)
POLY: s-a-v 1 lnacr(H+1) -32.22994 0 0.5
... the command in full is SET_AXIS_VARIABLE
POLY: s-a-v 2 mur(Ze) -150000 200000 5000
... the command in full is SET_AXIS_VARIABLE
POLY: l-a-v
... the command in full is LIST_AXIS_VARIABLE
Axis No 1: LNACR(H+1) Min: -32.22994 Max: 0 Inc: 0.5
Axis No 2: MUR(ZE) Min: -150000 Max: 200000 Inc: 5000
POLY:
POLY: @@ Add the starting points as initial equilibria:
POLY: @@ These may be enforced in 2 or 4 directions with
POLY: @@ the option >
POLY:
POLY: add 1>
... the command in full is ADD_INITIAL_EQUILIBRIUM
POLY: add -1>
... the command in full is ADD_INITIAL_EQUILIBRIUM
POLY: add 2>
... the command in full is ADD_INITIAL_EQUILIBRIUM
POLY: add -2>
... the command in full is ADD_INITIAL_EQUILIBRIUM
POLY: @@ You can have more starting points at other pH-Eh
POLY: @@ conditions [corresponding to varied lnacr(H+1)
POLY: @@ and mur(Ze) values], and add them as initial equilibria.
POLY: @@ s-c lnacr(H+1)=-23.0
POLY: @@ s-c mur(ZE)=-2000
POLY: @@ l-c
POLY: @@ c-e
POLY: @@ l-e ,x
POLY:
POLY: li-in-eq
... the command in full is LIST_INITIAL_EQUILIBRIA
No 1 +1> P=100000, T=298.15, B(H2O)=1000., N(NA)=8.5554E-2, N(CL)=8.5554E-2,
N(FE)=1.5041094E-2, N(CR)=1.9232249E-3, N(NI)=8.5193389E-4,
N(CO)=1.6968422E-4, LNACR(H+1)=-16.118096, MUR(ZE)=-4.4035374E-12
No 2 -1> P=100000, T=298.15, B(H2O)=1000., N(NA)=8.5554E-2, N(CL)=8.5554E-2,
N(FE)=1.5041094E-2, N(CR)=1.9232249E-3, N(NI)=8.5193389E-4,
N(CO)=1.6968422E-4, LNACR(H+1)=-16.118096, MUR(ZE)=-4.4035374E-12
No 3 +2> P=100000, T=298.15, B(H2O)=1000., N(NA)=8.5554E-2, N(CL)=8.5554E-2,
N(FE)=1.5041094E-2, N(CR)=1.9232249E-3, N(NI)=8.5193389E-4,
N(CO)=1.6968422E-4, LNACR(H+1)=-16.118096, MUR(ZE)=-4.4035374E-12
No 4 -2> P=100000, T=298.15, B(H2O)=1000, N(NA)=8.5554E-2, N(CL)=8.5554E-2,
N(FE)=1.5041094E-2, N(CR)=1.9232249E-3, N(NI)=8.5193389E-4,
N(CO)=1.6968422E-4, LNACR(H+1)=-16.118096, MUR(ZE)=-4.4035374E-12
POLY:
POLY: @@ Save the workspace for the Pourbaix diagram settings
POLY: @@ of the Fe-Cr-Ni-Co + H2O-NaCl system:
POLY: save TCEX53_d.POLY3 y
... the command in full is SAVE_WORKSPACES
POLY:Hit RETURN to continue
POLY:
POLY: @@ Perform the mapping calculation:
POLY: @@ ----------------------------------------------------------
POLY: @@ Due to the complexity of the aqueous solution model (SIT),
POLY: @@ a complete mapping calculation of the Pourbaix diagram
POLY: @@ may take a long time. Be patient...
POLY: @@ ----------------------------------------------------------
POLY: MAP
Version S mapping is selected
Organizing start points
Using ADDED start equilibria
Tie-lines not in the plane of calculation
Generating start point 1
Generating start point 2
Generating start point 3
Generating start point 4
Generating start point 5
Generating start point 6
Generating start point 7
Generating start point 8
Generating start point 9
Generating start point 10
Working hard
Generating start point 11
Generating start point 12
Phase region boundary 1 at: -1.541E+01 -4.404E-12
AQUEOUS
COCR2O4
CR2O3
** FECR2O4
HEMATITE
NIFE2O4
Calculated.. 35 equilibria
Terminating at axis limit.
Phase region boundary 2 at: -3.223E+01 -4.165E+04
AQUEOUS
COCR2O4
CR2O3
** FECR2O4
HEMATITE
NIFE2O4
Calculated. 38 equilibria
Phase region boundary 3 at: -1.404E+01 3.415E+03
AQUEOUS
COCR2O4
CR2O3
** FECR2O4
HEMATITE
** NIFE2O4
Phase region boundary 4 at: -1.404E+01 3.415E+03
AQUEOUS
COCR2O4
CR2O3
** FECR2O4
HEMATITE
Calculated. 7 equilibria
Phase region boundary 5 at: -1.110E+01 1.070E+04
AQUEOUS
** COCR2O4
CR2O3
** FECR2O4
HEMATITE
Phase region boundary 6 at: -1.110E+01 1.070E+04
AQUEOUS
CR2O3
** FECR2O4
HEMATITE
Calculated. 8 equilibria
Phase region boundary 7 at: -7.729E+00 1.905E+04
AQUEOUS
CR2O3
** FECR2O4
** HEMATITE
Phase region boundary 8 at: -7.729E+00 1.905E+04
AQUEOUS
CR2O3
 ** FECR2O4
Calculated. 9 equilibria
Phase region boundary 9 at: -7.729E+00 -1.955E+04
** GAS
AQUEOUS
CR2O3
** FECR2O4
Phase region boundary 10 at: -7.729E+00 -1.955E+04
GAS
AQUEOUS
CR2O3
** FECR2O4
Calculated. 4 equilibria
Phase region boundary 11 at: -7.169E+00 -1.817E+04
GAS
AQUEOUS
** CR2O3
** FECR2O4
Phase region boundary 12 at: -7.169E+00 -1.817E+04
GAS
AQUEOUS
** FECR2O4
Calculated 44 equilibria
Phase region boundary 13 at: -7.169E+00 -1.817E+04
GAS
AQUEOUS
** CR2O3
Calculated. 2 equilibria
Phase region boundary 14 at: -7.259E+00 -1.839E+04
** GAS
AQUEOUS
** CR2O3
Phase region boundary 15 at: -7.259E+00 -1.839E+04
AQUEOUS
** CR2O3
Calculated. 10 equilibria
Phase region boundary 16 at: -7.259E+00 2.259E+04
AQUEOUS
** CR2O3
** HEMATITE
Phase region boundary 17 at: -7.259E+00 2.259E+04
AQUEOUS
** CR2O3
HEMATITE
Calculated. 32 equilibria
Phase region boundary 18 at: -1.110E+01 7.654E+04
AQUEOUS
** COCR2O4
** CR2O3
HEMATITE
Phase region boundary 19 at: -1.110E+01 7.654E+04
AQUEOUS
COCR2O4
** CR2O3
HEMATITE
Calculated. 7 equilibria
Phase region boundary 20 at: -1.404E+01 6.628E+04
AQUEOUS
COCR2O4
** CR2O3
HEMATITE
** NIFE2O4
Phase region boundary 21 at: -1.404E+01 6.628E+04
AQUEOUS
COCR2O4
** CR2O3
HEMATITE
NIFE2O4
Calculated.. 38 equilibria
Terminating at axis limit.
Phase region boundary 22 at: -1.404E+01 6.628E+04
AQUEOUS
COCR2O4
HEMATITE
** NIFE2O4
Calculated. 1 equilibria
Phase region boundary 23 at: -1.404E+01 6.733E+04
AQUEOUS
** CO3O4
COCR2O4
HEMATITE
** NIFE2O4
Phase region boundary 24 at: -1.404E+01 6.733E+04
AQUEOUS
CO3O4
COCR2O4
HEMATITE
** NIFE2O4
Calculated. 2 equilibria
Phase region boundary 25 at: -1.404E+01 6.745E+04
AQUEOUS
CO3O4
** COCR2O4
HEMATITE
** NIFE2O4
Phase region boundary 26 at: -1.404E+01 6.745E+04
AQUEOUS
CO3O4
 HEMATITE
** NIFE2O4
Calculated. 5 equilibria
Phase region boundary 27 at: -1.404E+01 8.332E+04
** GAS
AQUEOUS
CO3O4
HEMATITE
** NIFE2O4
Phase region boundary 28 at: -1.404E+01 8.332E+04
GAS
AQUEOUS
CO3O4
HEMATITE
** NIFE2O4
Calculated. 11 equilibria
Phase region boundary 29 at: -1.257E+01 8.794E+04
GAS
AQUEOUS
CO3O4
** HALITE
HEMATITE
** NIFE2O4
Phase region boundary 30 at: -1.257E+01 8.794E+04
GAS
AQUEOUS
CO3O4
HALITE
HEMATITE
** NIFE2O4
Calculated 33 equilibria
Phase region boundary 31 at: -1.257E+01 8.794E+04
GAS
AQUEOUS
CO3O4
** HALITE
HEMATITE
Calculated. 9 equilibria
Phase region boundary 32 at: -8.749E+00 9.740E+04
GAS
AQUEOUS
** CO3O4
** HALITE
HEMATITE
Phase region boundary 33 at: -8.749E+00 9.740E+04
GAS
AQUEOUS
** HALITE
HEMATITE
Calculated. 18 equilibria
Phase region boundary 34 at: -1.463E+00 1.159E+05
GAS
AQUEOUS
** HALITE
** HEMATITE
Phase region boundary 35 at: -1.463E+00 1.159E+05
GAS
AQUEOUS
** HALITE
Calculated 44 equilibria
Phase region boundary 36 at: -1.463E+00 1.159E+05
GAS
AQUEOUS
** HEMATITE
Calculated 5 equilibria
Phase region boundary 37 at: -1.463E+00 1.159E+05
GAS
AQUEOUS
HALITE
** HEMATITE
Calculated 27 equilibria
Phase region boundary 38 at: -8.749E+00 9.740E+04
GAS
AQUEOUS
** CO3O4
HEMATITE
Calculated. 8 equilibria
Phase region boundary 39 at: -1.021E+01 9.281E+04
** GAS
AQUEOUS
** CO3O4
HEMATITE
Phase region boundary 40 at: -1.021E+01 9.281E+04
AQUEOUS
** CO3O4
HEMATITE
Calculated. 5 equilibria
Phase region boundary 41 at: -1.211E+01 7.398E+04
AQUEOUS
** CO3O4
** COCR2O4
HEMATITE
Phase region boundary 42 at: -1.211E+01 7.398E+04
AQUEOUS
** CO3O4
COCR2O4
HEMATITE
Calculated. 5 equilibria
Terminating at known equilibrium
 Phase region boundary 43 at: -1.211E+01 7.398E+04
AQUEOUS
** COCR2O4
HEMATITE
Calculated. 4 equilibria
Terminating at known equilibrium
Phase region boundary 44 at: -1.211E+01 7.398E+04
AQUEOUS
CO3O4
** COCR2O4
HEMATITE
Calculated. 5 equilibria
Terminating at known equilibrium
Phase region boundary 45 at: -1.021E+01 9.281E+04
** GAS
AQUEOUS
HEMATITE
Calculated. 20 equilibria
Phase region boundary 46 at: -1.208E+00 1.151E+05
** GAS
AQUEOUS
** HEMATITE
Phase region boundary 47 at: -1.208E+00 1.151E+05
** GAS
AQUEOUS
Calculated.. 4 equilibria
Terminating at axis limit.
Phase region boundary 48 at: -1.208E+00 1.151E+05
AQUEOUS
** HEMATITE
Calculated. 28 equilibria
Terminating at known equilibrium
Phase region boundary 49 at: -1.208E+00 1.151E+05
GAS
AQUEOUS
** HEMATITE
Calculated 14 equilibria
Phase region boundary 50 at: -1.021E+01 9.281E+04
** GAS
AQUEOUS
CO3O4
HEMATITE
Calculated. 9 equilibria
Terminating at known equilibrium
Phase region boundary 51 at: -8.749E+00 9.740E+04
GAS
AQUEOUS
** CO3O4
HALITE
HEMATITE
Calculated 39 equilibria
Phase region boundary 52 at: -1.257E+01 8.794E+04
GAS
AQUEOUS
CO3O4
** HALITE
HEMATITE
NIFE2O4
Calculated.. 41 equilibria
Terminating at axis limit.
Phase region boundary 53 at: -1.404E+01 8.332E+04
** GAS
AQUEOUS
CO3O4
HEMATITE
NIFE2O4
Calculated.. 38 equilibria
Terminating at axis limit.
Phase region boundary 54 at: -1.404E+01 6.745E+04
AQUEOUS
CO3O4
** COCR2O4
HEMATITE
NIFE2O4
Calculated. 27 equilibria
Phase region boundary 55 at: -2.249E+01 3.456E+04
AQUEOUS
CO3O4
** COCR2O4
** COFE2O4
HEMATITE
NIFE2O4
Phase region boundary 56 at: -2.249E+01 3.456E+04
AQUEOUS
CO3O4
** COCR2O4
COFE2O4
HEMATITE
NIFE2O4
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Phase region boundary 57 at: -2.249E+01 3.456E+04
AQUEOUS
CO3O4
** COFE2O4
HEMATITE
NIFE2O4
Calculated.. 21 equilibria
Terminating at axis limit.
Phase region boundary 58 at: -2.249E+01 3.456E+04
AQUEOUS
CO3O4
 COCR2O4
** COFE2O4
HEMATITE
NIFE2O4
Calculated. 2 equilibria
Phase region boundary 59 at: -2.239E+01 3.480E+04
AQUEOUS
** CO3O4
COCR2O4
** COFE2O4
HEMATITE
NIFE2O4
Phase region boundary 60 at: -2.239E+01 3.480E+04
AQUEOUS
COCR2O4
** COFE2O4
HEMATITE
NIFE2O4
Calculated.. 21 equilibria
Terminating at axis limit.
Phase region boundary 61 at: -2.239E+01 3.480E+04
AQUEOUS
** CO3O4
COCR2O4
HEMATITE
NIFE2O4
Calculated. 18 equilibria
Terminating at known equilibrium
Phase region boundary 62 at: -2.239E+01 3.480E+04
AQUEOUS
** CO3O4
COCR2O4
COFE2O4
HEMATITE
NIFE2O4
Calculated. 2 equilibria
Terminating at known equilibrium
Phase region boundary 63 at: -1.404E+01 6.628E+04
AQUEOUS
COCR2O4
CR2O3
HEMATITE
** NIFE2O4
Calculated. 14 equilibria
Terminating at known equilibrium
Phase region boundary 64 at: -1.110E+01 7.654E+04
AQUEOUS
** COCR2O4
CR2O3
HEMATITE
Calculated. 15 equilibria
Terminating at known equilibrium
Phase region boundary 65 at: -7.259E+00 2.259E+04
AQUEOUS
CR2O3
** HEMATITE
Calculated. 2 equilibria
Terminating at known equilibrium
Phase region boundary 66 at: -7.259E+00 -1.839E+04
** GAS
AQUEOUS
Calculated.. 16 equilibria
Terminating at axis limit.
Phase region boundary 67 at: -7.259E+00 -1.839E+04
** GAS
AQUEOUS
CR2O3
Calculated. 2 equilibria
Terminating at known equilibrium
Phase region boundary 68 at: -7.169E+00 -1.817E+04
GAS
AQUEOUS
** CR2O3
FECR2O4
Calculated. 3 equilibria
Phase region boundary 69 at: -7.752E+00 -1.961E+04
** GAS
AQUEOUS
** CR2O3
FECR2O4
Phase region boundary 70 at: -7.752E+00 -1.961E+04
AQUEOUS
** CR2O3
FECR2O4
Calculated. 9 equilibria
Phase region boundary 71 at: -7.752E+00 1.899E+04
AQUEOUS
** CR2O3
FECR2O4
** HEMATITE
Phase region boundary 72 at: -7.752E+00 1.899E+04
AQUEOUS
** CR2O3
FECR2O4
HEMATITE
Calculated. 8 equilibria
Terminating at known equilibrium
Phase region boundary 73 at: -7.752E+00 1.899E+04
AQUEOUS
FECR2O4
** HEMATITE
Calculated. 16 equilibria
Phase region boundary 74 at: -1.286E+01 -1.893E+04
AQUEOUS
FECR2O4
** HEMATITE
** MAGNETITE
Phase region boundary 75 at: -1.286E+01 -1.893E+04
AQUEOUS
FECR2O4
** HEMATITE
MAGNETITE
Calculated. 4 equilibria
Phase region boundary 76 at: -1.395E+01 -2.164E+04
AQUEOUS
** COFE2O4
FECR2O4
** HEMATITE
MAGNETITE
Phase region boundary 77 at: -1.395E+01 -2.164E+04
AQUEOUS
COFE2O4
FECR2O4
** HEMATITE
MAGNETITE
Calculated. 2 equilibria
Phase region boundary 78 at: -1.404E+01 -2.186E+04
AQUEOUS
COFE2O4
FECR2O4
** HEMATITE
MAGNETITE
** NIFE2O4
Phase region boundary 79 at: -1.404E+01 -2.186E+04
AQUEOUS
COFE2O4
FECR2O4
** HEMATITE
MAGNETITE
NIFE2O4
Calculated.. 38 equilibria
Terminating at axis limit.
Phase region boundary 80 at: -1.404E+01 -2.186E+04
AQUEOUS
COFE2O4
FECR2O4
MAGNETITE
** NIFE2O4
Calculated. 5 equilibria
Phase region boundary 81 at: -1.555E+01 -3.682E+04
AQUEOUS
** BCC_A2
COFE2O4
FECR2O4
MAGNETITE
** NIFE2O4
Phase region boundary 82 at: -1.555E+01 -3.682E+04
AQUEOUS
BCC_A2
COFE2O4
FECR2O4
MAGNETITE
** NIFE2O4
Calculated.. 35 equilibria
Terminating at axis limit.
Phase region boundary 83 at: -1.555E+01 -3.682E+04
AQUEOUS
** BCC_A2
COFE2O4
FECR2O4
MAGNETITE
Calculated. 2 equilibria
Phase region boundary 84 at: -1.548E+01 -3.681E+04
AQUEOUS
** BCC_A2
** COFE2O4
FECR2O4
MAGNETITE
Phase region boundary 85 at: -1.548E+01 -3.681E+04
AQUEOUS
** BCC_A2
FECR2O4
MAGNETITE
Calculated. 4 equilibria
Phase region boundary 86 at: -1.473E+01 -3.690E+04
** GAS
AQUEOUS
** BCC_A2
FECR2O4
MAGNETITE
Phase region boundary 87 at: -1.473E+01 -3.690E+04
GAS
AQUEOUS
** BCC_A2
FECR2O4
MAGNETITE
Calculated. 7 equilibria
Phase region boundary 88 at: -1.390E+01 -3.486E+04
GAS
AQUEOUS
** BCC_A2
FECR2O4
 ** MAGNETITE
Phase region boundary 89 at: -1.390E+01 -3.486E+04
GAS
AQUEOUS
** BCC_A2
FECR2O4
Calculated. 8 equilibria
Phase region boundary 90 at: -1.280E+01 -3.214E+04
GAS
AQUEOUS
** BCC_A2
FECR2O4
** HALITE
Phase region boundary 91 at: -1.280E+01 -3.214E+04
GAS
AQUEOUS
** BCC_A2
FECR2O4
HALITE
Calculated 201 equilibria
Phase region boundary 92 at: -1.280E+01 -3.214E+04
GAS
AQUEOUS
FECR2O4
** HALITE
Calculated. 14 equilibria
Phase region boundary 93 at: -7.005E+00 -1.778E+04
GAS
AQUEOUS
** FECR2O4
** HALITE
Phase region boundary 94 at: -7.005E+00 -1.778E+04
GAS
AQUEOUS
** HALITE
Calculated.. 16 equilibria
Terminating at axis limit.
Phase region boundary 95 at: -7.005E+00 -1.778E+04
GAS
AQUEOUS
** FECR2O4
+ ++
Phase region boundary 96 at: -7.005E+00 -1.778E+04
GAS
AQUEOUS
** FECR2O4
HALITE
Calculated 72 equilibria
Phase region boundary 97 at: -1.280E+01 -3.214E+04
GAS
AQUEOUS
BCC_A2
FECR2O4
** HALITE
Calculated. 6 equilibria
Phase region boundary 98 at: -1.381E+01 -3.464E+04
GAS
AQUEOUS
BCC_A2
FECR2O4
** HALITE
** MAGNETITE
Phase region boundary 99 at: -1.381E+01 -3.464E+04
GAS
AQUEOUS
BCC_A2
FECR2O4
** HALITE
MAGNETITE
Calculated.. 38 equilibria
Terminating at axis limit.
Phase region boundary 100 at: -1.381E+01 -3.464E+04
GAS
AQUEOUS
BCC_A2
FECR2O4
** MAGNETITE
+ ++
Phase region boundary 101 at: -1.381E+01 -3.464E+04
GAS
AQUEOUS
BCC_A2
FECR2O4
HALITE
** MAGNETITE
Calculated 61 equilibria
Phase region boundary 102 at: -1.390E+01 -3.486E+04
GAS
AQUEOUS
FECR2O4
** MAGNETITE
Calculated. 3 equilibria
Phase region boundary 103 at: -1.472E+01 -3.688E+04
** GAS
AQUEOUS
FECR2O4
** MAGNETITE
Phase region boundary 104 at: -1.472E+01 -3.688E+04
AQUEOUS
FECR2O4
 ** MAGNETITE
Calculated. 5 equilibria
Terminating at known equilibrium
Phase region boundary 105 at: -1.472E+01 -3.688E+04
** GAS
AQUEOUS
FECR2O4
Calculated. 15 equilibria
Terminating at known equilibrium
Phase region boundary 106 at: -1.472E+01 -3.688E+04
** GAS
AQUEOUS
FECR2O4
MAGNETITE
Calculated. 2 equilibria
Terminating at known equilibrium
Phase region boundary 107 at: -1.390E+01 -3.486E+04
GAS
AQUEOUS
BCC_A2
FECR2O4
** MAGNETITE
Calculated 46 equilibria
Phase region boundary 108 at: -1.473E+01 -3.690E+04
** GAS
AQUEOUS
BCC_A2
FECR2O4
MAGNETITE
Calculated.. 38 equilibria
Terminating at axis limit.
Phase region boundary 109 at: -1.548E+01 -3.681E+04
AQUEOUS
** COFE2O4
FECR2O4
MAGNETITE
Calculated. 5 equilibria
Terminating at known equilibrium
Phase region boundary 110 at: -1.548E+01 -3.681E+04
AQUEOUS
BCC_A2
** COFE2O4
FECR2O4
MAGNETITE
Calculated.. 37 equilibria
Terminating at axis limit.
Phase region boundary 111 at: -1.555E+01 -3.682E+04
AQUEOUS
** BCC_A2
COFE2O4
FECR2O4
MAGNETITE
NIFE2O4
Calculated.. 35 equilibria
Terminating at known equilibrium
Terminating at axis limit.
Phase region boundary 112 at: -1.404E+01 -2.186E+04
AQUEOUS
COFE2O4
FECR2O4
HEMATITE
MAGNETITE
** NIFE2O4
Calculated. 1 equilibria
Phase region boundary 113 at: -1.404E+01 -2.186E+04
AQUEOUS
COFE2O4
FECR2O4
HEMATITE
** MAGNETITE
** NIFE2O4
Phase region boundary 114 at: -1.404E+01 -2.186E+04
AQUEOUS
COFE2O4
FECR2O4
HEMATITE
** NIFE2O4
Calculated. 4 equilibria
Phase region boundary 115 at: -1.404E+01 -1.073E+04
AQUEOUS
** COCR2O4
COFE2O4
FECR2O4
HEMATITE
** NIFE2O4
Phase region boundary 116 at: -1.404E+01 -1.073E+04
AQUEOUS
COCR2O4
COFE2O4
FECR2O4
HEMATITE
** NIFE2O4
Calculated. 1 equilibria
Terminating at known equilibrium
Phase region boundary 117 at: -1.404E+01 -1.073E+04
AQUEOUS
** COCR2O4
COFE2O4
FECR2O4
HEMATITE
Calculated. 2 equilibria
Phase region boundary 118 at: -1.395E+01 -1.051E+04
 AQUEOUS
** COCR2O4
** COFE2O4
FECR2O4
HEMATITE
Phase region boundary 119 at: -1.395E+01 -1.051E+04
AQUEOUS
** COCR2O4
FECR2O4
HEMATITE
Calculated. 7 equilibria
Terminating at known equilibrium
Phase region boundary 120 at: -1.395E+01 -1.051E+04
AQUEOUS
** COFE2O4
FECR2O4
HEMATITE
Calculated. 3 equilibria
Phase region boundary 121 at: -1.395E+01 -2.164E+04
AQUEOUS
** COFE2O4
FECR2O4
HEMATITE
** MAGNETITE
Phase region boundary 122 at: -1.395E+01 -2.164E+04
AQUEOUS
** COFE2O4
FECR2O4
HEMATITE
MAGNETITE
Calculated. 1 equilibria
Terminating at known equilibrium
Phase region boundary 123 at: -1.395E+01 -2.164E+04
AQUEOUS
FECR2O4
HEMATITE
** MAGNETITE
Calculated. 4 equilibria
Terminating at known equilibrium
Phase region boundary 124 at: -1.395E+01 -2.164E+04
AQUEOUS
COFE2O4
FECR2O4
HEMATITE
** MAGNETITE
Calculated. 2 equilibria
Terminating at known equilibrium
Phase region boundary 125 at: -1.395E+01 -1.051E+04
AQUEOUS
COCR2O4
** COFE2O4
FECR2O4
HEMATITE
Calculated. 2 equilibria
Terminating at known equilibrium
Phase region boundary 126 at: -1.404E+01 -1.073E+04
AQUEOUS
** COCR2O4
COFE2O4
FECR2O4
HEMATITE
NIFE2O4
Calculated.. 38 equilibria
Terminating at axis limit.
Phase region boundary 127 at: -1.404E+01 -2.186E+04
AQUEOUS
COFE2O4
FECR2O4
HEMATITE
** MAGNETITE
NIFE2O4
Calculated.. 38 equilibria
Terminating at known equilibrium
Terminating at axis limit.
Phase region boundary 128 at: -7.752E+00 1.899E+04
AQUEOUS
CR2O3
FECR2O4
** HEMATITE
Calculated. 2 equilibria
Terminating at known equilibrium
Phase region boundary 129 at: -7.752E+00 -1.961E+04
** GAS
AQUEOUS
CR2O3
FECR2O4
Calculated. 2 equilibria
Terminating at known equilibrium
Phase region boundary 130 at: -1.110E+01 1.070E+04
AQUEOUS
** COCR2O4
CR2O3
FECR2O4
HEMATITE
Calculated. 1 equilibria
Terminating at known equilibrium
Phase region boundary 131 at: -1.404E+01 3.415E+03
AQUEOUS
COCR2O4
CR2O3
FECR2O4
HEMATITE
** NIFE2O4
 Calculated. 1 equilibria
Terminating at known equilibrium
Phase region boundary 132 at: -1.541E+01 -4.404E-12
AQUEOUS
COCR2O4
CR2O3
** FECR2O4
HEMATITE
NIFE2O4
Calculated. 4 equilibria
Terminating at known equilibrium
Phase region boundary 133 at: -3.020E+01 -4.404E-12
AQUEOUS
COCR2O4
** CR2O3
HEMATITE
NIFE2O4
Calculated.. 9 equilibria
Terminating at known equilibrium
Terminating at axis limit.
Phase region boundary 134 at: -3.020E+01 -4.404E-12
AQUEOUS
COCR2O4
** CR2O3
HEMATITE
NIFE2O4
Calculated. 54 equilibria
Terminating at known equilibrium
Phase region boundary 135 at: -1.610E+01 5.964E+04
AQUEOUS
** CO3O4
COCR2O4
HEMATITE
NIFE2O4
Calculated. 21 equilibria
Terminating at known equilibrium
Phase region boundary 136 at: -1.610E+01 5.964E+04
AQUEOUS
** CO3O4
COCR2O4
HEMATITE
NIFE2O4
Calculated. 7 equilibria
Terminating at known equilibrium
Phase region boundary 137 at: -1.612E+01 5.959E+04
AQUEOUS
** CO3O4
COCR2O4
HEMATITE
NIFE2O4
Calculated. 14 equilibria
Terminating at known equilibrium
Phase region boundary 138 at: -1.612E+01 5.959E+04
AQUEOUS
** CO3O4
COCR2O4
HEMATITE
NIFE2O4
Calculated. 6 equilibria
Terminating at known equilibrium
Phase region boundary 139 at: -1.612E+01 5.825E+04
AQUEOUS
COCR2O4
** CR2O3
HEMATITE
NIFE2O4
Calculated.. 34 equilibria
Terminating at known equilibrium
Terminating at axis limit.
Phase region boundary 140 at: -1.612E+01 5.825E+04
AQUEOUS
COCR2O4
** CR2O3
HEMATITE
NIFE2O4
Calculated. 6 equilibria
Terminating at known equilibrium
Phase region boundary 141 at: -1.612E+01 -1.748E+03
AQUEOUS
COCR2O4
CR2O3
** FECR2O4
HEMATITE
NIFE2O4
Calculated.. 34 equilibria
Terminating at known equilibrium
Terminating at axis limit.
Phase region boundary 142 at: -1.612E+01 -1.748E+03
AQUEOUS
COCR2O4
CR2O3
** FECR2O4
HEMATITE
NIFE2O4
Calculated. 6 equilibria
Terminating at known equilibrium
*** BUFFER SAVED ON FILE: c:\jenkins\workspace\dev_pipeline\generate_console_examples\examples\tcex53\TCEX53_d.POLY3
CPU time for mapping 1097 seconds
POLY:
POLY: @@ Plot the calculated Pourbaix diagram (and others):
POLY: @@ ----------------------------------------------------------
POLY: post
POLY-3 POSTPROCESSOR VERSION 3.2
Setting automatic diagram axes
POST: l-sym
... the command in full is LIST_SYMBOLS
DEFINED CONSTANTS
AH2O=55.508435, RNF=96485.309, ZERO=0
DEFINED FUNCTIONS AND VARIABLES%
EH=MUR(ZE)/RNF
PH=- LOG10(ACR(H+1,AQUEOUS)*AH2O )
TEMP_C=T-273.15
POST:Hit RETURN to continue
POST:
POST: s-d-a x pH
... the command in full is SET_DIAGRAM_AXIS
POST: s-a-text x n pH
... the command in full is SET_AXIS_TEXT_STATUS
POST:
POST: s-d-a y Eh
... the command in full is SET_DIAGRAM_AXIS
POST: s-a-text y n Eh [V]
... the command in full is SET_AXIS_TEXT_STATUS
POST:
POST: s-t-m-s y
... the command in full is SET_TRUE_MANUAL_SCALING
COMMAND NOT SUPPORTED IN THIS PLOT DRIVER
POST: s-l-c e
... the command in full is SET_LABEL_CURVE_OPTION
POST:
POST: s-s-s x n 0 14
... the command in full is SET_SCALING_STATUS
POST: s-s-s y n -1.0 1.5
... the command in full is SET_SCALING_STATUS
POST: s-title Thermo-Calc Example 53-a
... the command in full is SET_TITLE
POST: pl,,,
... the command in full is PLOT_DIAGRAM

POST: make TCEX53.EXP y

... the command in full is MAKE_EXPERIMENTAL_DATAFI
POST:Hit RETURN to continue
POST:
POST:
POST: sel-pl new
... the command in full is SELECT_PLOT
POST:
POST: s-s-s x n 0 8
... the command in full is SET_SCALING_STATUS
POST: s-s-s y n .8 1.3
... the command in full is SET_SCALING_STATUS
POST: s-title Thermo-Calc Example 53-b
... the command in full is SET_TITLE
POST:
POST: pl,,,
... the command in full is PLOT_DIAGRAM
POST:Hit RETURN to continue
POST:
POST: sel-pl new
... the command in full is SELECT_PLOT
POST:
POST: s-s-s y n -.4 .4
... the command in full is SET_SCALING_STATUS
POST: s-title Thermo-Calc Example 53-c
... the command in full is SET_TITLE
POST:
POST: pl,,,
... the command in full is PLOT_DIAGRAM

POST:Hit RETURN to continue

POST:
POST:
POST: @@ ----------------------------------------------------------
POST: @@ From the same mapping calculations, you can plot more
POST: @@ diagrams, using different X-Y axis variables (for such
POST: @@ purposes, it is convenient to use pre-defined symbols as
POST: @@ listed at the end of this macro file).
POST: @@ ----------------------------------------------------------
POST:
POST: SET-INTERACTIVE
... the command in full is SET_INTERACTIVE_MODE
POST:
tcex54

SYS:About

Thermo-Calc / DICTRA is software package for calculation of phase diagrams,

simulation of phase transformation kinetics and much more.

Copyright Foundation for Computational Thermodynamics,

Stockholm, Sweden

Software running on Windows 64-bit wordlength

Compiler: unknown compiler
License library version: 9.7.0.0036
Linked: Tue Oct 15 12:24:46 2024

SYS:SYS:MACRO
SYS: SET_ECHO
SYS:
SYS: @@ Simulating the solidification of a Al-2.1Cu-1Si alloy
SYS: @@ with a Scheil calculation including back diffusion
SYS:
SYS: @@ This is an example of a solidification simulation
SYS: @@ of a Al-2.1Cu-1Si alloy. The back diffusion option
SYS: @@ in the Scheil module is used, i.e. there is back
SYS: @@ diffusion in the primary phase, which is FCC_A1.
SYS:
SYS: GO SCHEIL
16:10:08,680 [Thread-0] INFO LicenseManager: Initializing user: [email protected]
16:10:08,692 [Thread-0] INFO LicenseController: Running License Spring in DEV environment.
16:10:09,833 [Thread-0] INFO LicenseManager: There is an activated standalone license for [email protected] for TC-
Application
16:10:09,834 [Thread-0] INFO StandaloneLicenseController: Checking out license for: Thermo-Calc
SCHEIL: USE-BACK-DIFFUSION YES
SCHEIL: START-WIZARD
THERMODYNAMIC DATABASE module
Database folder:
C:\jenkins\workspace\dev_pipeline\generate_console_examples\databases\data
Current database: Steels/Fe-Alloys v11.0

VA /- DEFINED
DICTRA_FCC_A1 REJECTED
Database /TCFE11/: ALDEMO
Current database: Aluminum Demo Database v5.0
VA /- DEFINED
Major element or alloy: AL
Composition input in mass (weight) percent? /Y/: N
Composition will be taken to be in mole percent
1st alloying element: CU
Mole percent /1/: 2.1
2nd alloying element: SI
Mole percent /1/: 1.0
Next alloying element:
Temperature (C) /2000/: 1000
VA /- DEFINED
REINITIATING GES .....
AL DEFINED
CU DEFINED
SI DEFINED

This database has following phases for the defined system

LIQUID:L AL2CU_C16 ALCU_DEL
ALCU_EPS ALCU_ETA ALCU_ZETA
ALZR2_B82 BCC_A2 BCC_B2
C14_LAVES C15_LAVES C36_LAVES
CU15SI4_EPSILON CU33SI7_DELTA CU56SI11_GAMMA
CUSI_ETA DIAMOND_A4 FCC_A1
GAMMA_D83 GAMMA_H HCP_A3
Reject phase(s) /NONE/: NONE
Restore phase(s): /NONE/: NONE

........................................................

The following phases are retained in this system:

LIQUID:L AL2CU_C16 ALCU_DEL
ALCU_EPS ALCU_ETA ALCU_ZETA
ALZR2_B82 BCC_A2 BCC_B2
C14_LAVES C15_LAVES C36_LAVES
CU15SI4_EPSILON CU33SI7_DELTA CU56SI11_GAMMA
CUSI_ETA DIAMOND_A4 FCC_A1
GAMMA_D83 GAMMA_H HCP_A3

........................................................

OK? /Y/: Y
16:10:10,910 [Thread-0] INFO JavaWrapper: *** Invoking Gibbs Energy System v6 ***
ELEMENTS .....
SPECIES ......
PHASES .......
PARAMETERS ...
FUNCTIONS ....

Use the command LIST_REFERENCES to see the list of references for assessed data
-OK-
Should any phase have a miscibility gap check? /N/: N
Mobility Database /MALDEMO/: MALDEMO
Current database: Al-Alloys Mobility demo database v3.0

VA /- DEFINED
AL DEFINED
CU DEFINED
SI DEFINED

This database has following phases for the defined system

LIQUID:L FCC_A1
Reject phase(s) /NONE/: NONE
Restore phase(s): /NONE/: NONE

........................................................
The following phases are retained in this system:
LIQUID:L FCC_A1
........................................................
OK? /Y/: Y
ELEMENTS .....
SPECIES ......
PHASES .......
PARAMETERS ...
FUNCTIONS ....
Use the command LIST_REFERENCES to see the list of references for assessed data
INFO: Forcing option USE_POLY3 for complex phase ALZR2_B82
INFO: Forcing option USE_POLY3 for complex phase BCC_A2
-OK-
Should any phase have a miscibility gap check? /N/: N
LIQUID PHASE NAME: LIQUID
Fast diffusing components: /NONE/: NONE
Temperature time dependence /LINEAR/: LINEAR
Cooling rate (K/s) /1/: 0.1
Expression for secondary dendrite arm spacing /CONSTANT/: POWER_LAW
Power law in the form c*(cooling rate)^-n
Exponent n /.33/: 0.33
Scaling factor c /5E-05/: 5.0E-5
Secondary dendrite arm spacing 0.1069E-03 m
Primary phase /AUTOMATIC/: AUTOMATIC
This command is a combination of CHANGE_STATUS and SET_CONDITION
to calculate directly when a phase may form by releasing one condition.
You must release one of these conditions
T=1273.15, X(CU)=2.1E-2, X(SI)=1E-2, P=100000, N=1 DEGREES OF FREEDOM 0
PHASE CHANGE AT 914.742752934
FCC_A1#1 forms
Testing POLY result by global minimization procedure
Calculated 17676 grid points in 0 s
CALCULATING USING NORMAL EQUILIBRIUM CONDITIONS
...OK
Phase Region from 914.833 for:
LIQUID
Terminating at 914.933
Calculated 4 equilibria
Phase Region from 914.833 for:
LIQUID
Global check of adding phase at 9.14743E+02
Calculated 3 equilibria
Phase Region from 914.743 for:
LIQUID
FCC_A1
Global test at 9.06833E+02 .... OK
Global test at 8.96833E+02 .... OK
Global test at 8.86833E+02 .... OK
Global test at 8.76833E+02 .... OK
Global test at 8.66833E+02 .... OK
Global test at 8.56833E+02 .... OK
Global test at 8.46833E+02 .... OK
Global test at 8.36833E+02 .... OK
Global test at 8.26833E+02 .... OK
Global test at 8.16833E+02 .... OK
Global test at 8.06833E+02 .... OK
Global test at 7.96833E+02 .... OK
Global check of removing phase at 7.94498E+02
Backtracking to find phase change for DIAMOND_A4#1
Global test at 7.95833E+02 .... OK
Global check of adding phase at 7.95274E+02
Calculated 123 equilibria
Phase Region from 795.274 for:
LIQUID
DIAMOND_A4
FCC_A1
Global check of removing phase at 7.94976E+02
Calculated 3 equilibria
Phase Region from 794.976 for:
DIAMOND_A4
FCC_A1
Calculated 4 equilibria
*** Buffer saved on file: C:\Users\azureuser\AppData\Local\Temp\SCHEIL_6364.POLY3
POSTPROCESSOR VERSION 3.2
Setting automatic diagram axes
POSTPROCESSOR VERSION 3.2
Setting automatic diagram axes
An EXP file C:\Users\AZUREU~1\AppData\Local\Temp\SCHEIL_EQ_6364.EXP
has been created to store the equilibrium solidification results.
CALCULATING SCHEIL SOLIDFICATION
FCC_A1#1 set as the primary phase
T(C) fraction solid
641.6828 0.000000
PHASE REGION:LIQUID + FCC_A1
T(C) fraction solid
641.5871 0.3328777E-03
640.5871 0.5644985E-01
639.5871 0.1068990
638.5871 0.1524203
637.5871 0.1936891
636.5871 0.2312634
635.5871 0.2656089
634.5871 0.2971165
633.5871 0.3261172
632.5871 0.3528931
631.5871 0.3776855
630.5871 0.4007028
 629.5871 0.4221253
628.5871 0.4421098
627.5871 0.4607936
626.5871 0.4782973
625.5871 0.4947270
624.5871 0.5101768
623.5871 0.5247302
622.5871 0.5384614
621.5871 0.5514369
620.5871 0.5637164
619.5871 0.5753534
618.5871 0.5863962
617.5871 0.5968883
616.5871 0.6068692
615.5871 0.6163750
614.5871 0.6254381
613.5871 0.6340883
612.5871 0.6423528
611.5871 0.6502565
610.5871 0.6578222
609.5871 0.6650708
608.5871 0.6720217
607.5871 0.6786925
606.5871 0.6850998
605.5871 0.6912587
604.5871 0.6971832
603.5871 0.7028862
602.5871 0.7083800
601.5871 0.7136758
600.5871 0.7187839
599.5871 0.7237142
598.5871 0.7284756
597.5871 0.7330767
596.5871 0.7375255
595.5871 0.7418293
594.5871 0.7459950
593.5871 0.7500293
592.5871 0.7539382
591.5871 0.7577275
590.5871 0.7614025
589.5871 0.7649684
588.5871 0.7684300
587.5871 0.7717917
586.5871 0.7750579
585.5871 0.7782325
584.5871 0.7813194
583.5871 0.7843221
582.5871 0.7872441
581.5871 0.7900886
580.5871 0.7928587
579.5871 0.7955571
578.5871 0.7981867
577.5871 0.8007502
576.5871 0.8032499
575.5871 0.8056882
574.5871 0.8080674
573.5871 0.8103896
572.5871 0.8126569
571.5871 0.8148712
570.5871 0.8170342
569.5871 0.8191479
568.5871 0.8212138
567.5871 0.8232336
566.5871 0.8252089
565.5871 0.8271410
564.5871 0.8290314
563.5871 0.8308815
562.5871 0.8326925
561.5871 0.8344656
560.5871 0.8362021
559.5871 0.8379030
558.5871 0.8395695
557.5871 0.8412027
556.5871 0.8428034
555.5871 0.8443727
554.5871 0.8459114
553.5871 0.8474206
552.5871 0.8489010
551.5871 0.8503534
550.5871 0.8517787
549.5871 0.8531777
548.5871 0.8545509
547.5871 0.8558993
546.5871 0.8572233
545.5871 0.8585238
544.5871 0.8598013
543.5871 0.8610565
542.5871 0.8622899
541.5871 0.8635022
540.5871 0.8646938
539.5871 0.8658653
538.5871 0.8670172
537.5871 0.8681501
536.5871 0.8692644
535.5871 0.8703605
534.5871 0.8714391
533.5871 0.8725004
532.5871 0.8735449
531.5871 0.8745730
530.5871 0.8755852
529.5871 0.8765818
528.5871 0.8775632
527.5871 0.8785298
526.5871 0.8794819
525.7265 0.8802109
PHASE REGION:LIQUID + AL2CU_C16 + FCC_A1
T(C) fraction solid
525.6946 0.8803189
524.6946 0.8861368
523.6946 0.8914905
522.6946 0.8963827
521.6946 0.9008701
520.6946 0.9050005
519.6946 0.9088148
518.6946 0.9123476
517.6946 0.9156292
 516.6946 0.9186853
Not true equilibrium, recalculating with global minimization
Not true equilibrium, recalculating with global minimization
Not true equilibrium, recalculating with global minimization
Not true equilibrium, recalculating with global minimization
Not true equilibrium, recalculating with global minimization
Not true equilibrium, recalculating with global minimization
PHASE REGION:AL2CU_C16 + DIAMOND_A4 + FCC_A1
T(C) fraction solid
516.6628 1.000000
Calculating properties ...
Liquidus temperature: 914.743 K
Solidus temperature: 789.813 K

..................................................... ......
The following axis variables are available
T - Temperature in Celsius
NL/BL/VL - Mole/mass/volume fraction of liquid
NS/BS/VS - Mole/mass/volume fraction of all solid phases
NS(ph)/BS(ph) - Mole/mass fraction of a solid phase
VS(ph) - Volume fraction of a solid phase
W(ph,el) - Weight fraction of an element in a phase
X(ph,el) - Mole fraction of an element in a phase
Y(ph,el) - Site fraction of an element in a phase
NN(ph,el) - Distribution of an element in a phase
NH/BH - Heat release and Latent heat per mole/gram
CP/BCP - Apparent heat capacity per mole/gram
NV/NV(ph) - Molar volume of the system or a phase
DS/DS(ph) - Average density of the system or a phase
BT - Apparent volumetric TEC of the system
DVIS(ph) - Dynamic viscosity of a phase
KVIS(ph) - Kinematic viscosity of a phase
SURF(ph) - Surface tension of a liquid phase
ELRS/ELRS(ph) - Electrical resistivity of the system or a phase
ELCD/ELCD(ph) - Electrical conductivity of the system or a phase
THCD/THCD(ph) - Thermal conductivity of the system or a phase
THRS/THRS(ph) - Thermal resistivity of the system or a phase
THDF/THDF(ph) - Thermal diffusivity of the system or a phase
DGV - Driving force for evaporation
DHV - Evaporation enthalpy
MMG - Molar mass of gas
XAVG(el) - Mole fraction of an element in solid phases
WAVG(el) - Mass fraction of an element in solid phases
"el" and "ph" are name of element and phase, respectively
"*" can be used as a wild character for "el" and "ph"
................................................................
POST:
POST: BACK
SCHEIL: SET-INTER
--OK---
SCHEIL:
tcex55

SYS:About

Thermo-Calc / DICTRA is software package for calculation of phase diagrams,

simulation of phase transformation kinetics and much more.

Copyright Foundation for Computational Thermodynamics,

Stockholm, Sweden

Software running on Windows 64-bit wordlength

Compiler: unknown compiler
License library version: 9.7.0.0036
Linked: Tue Oct 15 12:24:46 2024

SYS:SYS:MACRO
SYS:
SYS: @@ Plotting viscosity of Cr-Ni at 1873 K
SYS:
SYS: @@ Plotting viscosity of Cr-Ni at 1873 K
SYS: @@ The example includes an experimental
SYS: @@ data (*.exp file called Cr-Ni_1873K.exp.
SYS:
SYS:
SYS: set-echo
SYS:
SYS: go da
16:11:38,333 [Thread-0] INFO LicenseManager: Initializing user: [email protected]
16:11:38,348 [Thread-0] INFO LicenseController: Running License Spring in DEV environment.
16:11:39,432 [Thread-0] INFO LicenseManager: There is an activated standalone license for [email protected] for TC-
Application
THERMODYNAMIC DATABASE module
Database folder:
C:\jenkins\workspace\dev_pipeline\generate_console_examples\databases\data
Current database: Steels/Fe-Alloys v11.0

VA /- DEFINED
DICTRA_FCC_A1 REJECTED
TDB_TCFE11: sw FEDEMO
Current database: Iron Demo Database v5.0
VA /- DEFINED
TDB_FEDEMO: def-system ni cr
NI CR DEFINED
TDB_FEDEMO: reject-phase *
BCC_A2 CBCC_A12 CHI_A12
CUB_A13 FCC_A1 GAS:G
HCP_A3 LAVES_PHASE_C14 LIQUID:L
SIGMA REJECTED
TDB_FEDEMO: restore-phase liquid
LIQUID:L RESTORED
TDB_FEDEMO: get
16:11:40,306 [Thread-0] INFO JavaWrapper: *** Invoking Gibbs Energy System v6 ***
REINITIATING GES .....
ELEMENTS .....
SPECIES ......
PHASES .......
PARAMETERS ...
FUNCTIONS ....

Use the command LIST_REFERENCES to see the list of references for assessed data
-OK-
TDB_FEDEMO:
TDB_FEDEMO: go poly
16:11:40,726 [Thread-0] INFO StandaloneLicenseController: Checking out license for: Thermo-Calc
POLY version 3.32
POLY: s-c t=1873 n=1 p=1e5 x(ni)=.2
POLY: c-e
Using global minimization procedure
Calculated 209 grid points in 1 s
Found the set of lowest grid points in 0 s
Calculated POLY solution 0 s, total time 1 s
POLY: s-a-v 1 x(ni) 0 1 ,,
POLY: step sep

Phase Region from 0.502463 for:

LIQUID

Phase Region from 0.502463 for:

LIQUID
*** Buffer saved on file *** C:\Users\azureuser\AppData\Local\Temp\RESULT_002.POLY3
POLY: post
POLY-3 POSTPROCESSOR VERSION 3.2
POST: ent-sym fun Dyn_visc_mPa_s=DVIS(liquid)*1000;
POST: s-d-a y Dyn_visc_mPa_s
POST: s-d-a x m-f ni
POST:
POST: SET_EXP_FILE_FORMAT 5
POST: MAKE c:\jenkins\workspace\dev_pipeline\generate_console_examples/unite/distribution\macroResult.exp Y
POST: SET_EXP_FILE_FORMAT 10
POST:
POST: plot
POST:
POST: ap-ex y Cr-Ni_1873K.exp 1:1
POST: pl

POST: s-s-s y n 3 8
POST: pl

POST:
POST:
POST: set-axis-text y N Viscosity of Liquid [mPa.s]
POST: pl
POST:
POST: set-inter
POST:
tcex56

SYS:About

Thermo-Calc / DICTRA is software package for calculation of phase diagrams,

simulation of phase transformation kinetics and much more.

Copyright Foundation for Computational Thermodynamics,

Stockholm, Sweden

Software running on Windows 64-bit wordlength

Compiler: unknown compiler
License library version: 9.7.0.0036
Linked: Tue Oct 15 12:24:46 2024

SYS:SYS:MACRO
SYS: @@ Plotting Surface Tension of Cu-Zr at 1373 K
SYS:
SYS: @@ Plotting Surface Tension of Cu-Zr at 1373 K. The
SYS: @@ example includes an experimental data (*.exp file
SYS: @@ called Cr-Zr_ALDEMO.exp.
SYS:
SYS: set-echo
SYS:
SYS: go data
16:13:47,518 [Thread-0] INFO LicenseManager: Initializing user: [email protected]
16:13:47,530 [Thread-0] INFO LicenseController: Running License Spring in DEV environment.
16:13:48,605 [Thread-0] INFO LicenseManager: There is an activated standalone license for [email protected] for TC-
Application
THERMODYNAMIC DATABASE module
Database folder:
C:\jenkins\workspace\dev_pipeline\generate_console_examples\databases\data
Current database: Steels/Fe-Alloys v11.0

VA /- DEFINED
DICTRA_FCC_A1 REJECTED
TDB_TCFE11: sw aldemo
Current database: Aluminum Demo Database v5.0

VA /- DEFINED
TDB_ALDEMO:
TDB_ALDEMO: de-system cu zr
CU ZR DEFINED
TDB_ALDEMO: rej-phase *
LIQUID:L AL2CU_C16 ALCU_EPS
ALCU_ETA ALZR2_B82 BCC_A2
BCC_B2 C14_LAVES C15_LAVES
C36_LAVES FCC_A1 HCP_A3
REJECTED
TDB_ALDEMO: res-phase liquid
LIQUID:L RESTORED
TDB_ALDEMO: get
16:13:49,469 [Thread-0] INFO JavaWrapper: *** Invoking Gibbs Energy System v6 ***
REINITIATING GES .....
ELEMENTS .....
SPECIES ......
PHASES .......
PARAMETERS ...
FUNCTIONS ....
Use the command LIST_REFERENCES to see the list of references for assessed data

-OK-
TDB_ALDEMO:
TDB_ALDEMO: go poly
16:13:49,889 [Thread-0] INFO StandaloneLicenseController: Checking out license for: Thermo-Calc
POLY version 3.32
POLY: s-c t=1373 n=1 p=1e5 x(zr)=.2
POLY: c-e
Using global minimization procedure
Calculated 209 grid points in 1 s
Found the set of lowest grid points in 0 s
Calculated POLY solution 0 s, total time 1 s
POLY:
POLY: set-axis-var 1 x(zr) 0 1 ,,
POLY: step sep

Phase Region from 0.502463 for:

LIQUID
Phase Region from 0.502463 for:
LIQUID
*** Buffer saved on file *** C:\Users\azureuser\AppData\Local\Temp\RESULT_002.POLY3
POLY:
POLY: post
POLY-3 POSTPROCESSOR VERSION 3.2
POST: set-diagram-axis y surf(liq)
POST: set-diagram-axis x m-f zr
POST:
POST: ap-exp y Cu-Zr_ALDEMO.exp 1:1
POST:
POST:
POST: set-axis
Ambiguous command use HELP
POST: set-axis-te
AXIS (X, Y OR Z) : y
AUTOMATIC AXIS TEXT (Y OR N) /N/: N
AXIS TEXT : Surface Tension [J/m2]
POST: pl
POST:
POST:
POST: SET_EXP_FILE_FORMAT 5
POST: MAKE c:\jenkins\workspace\dev_pipeline\generate_console_examples/unite/distribution\macroResult.exp Y
POST: SET_EXP_FILE_FORMAT 10
POST:
POST: plot

POST:
POST: set-inter
POST:
tcex57

SYS:About

Thermo-Calc / DICTRA is software package for calculation of phase diagrams,

simulation of phase transformation kinetics and much more.

Copyright Foundation for Computational Thermodynamics,

Stockholm, Sweden

Software running on Windows 64-bit wordlength

Compiler: unknown compiler
License library version: 9.7.0.0036
Linked: Tue Oct 15 12:24:46 2024

SYS:SYS:MACRO
SYS: set-echo
SYS:
SYS: @@ Calculating a Scheil with Solute Trapping Solidification in a Al-Si-Cu system
SYS:
SYS: set-log ex57,,,
SYS:
SYS: go scheil
... the command in full is GOTO_MODULE
16:15:11,895 [Thread-0] INFO LicenseManager: Initializing user: [email protected]
16:15:11,905 [Thread-0] INFO LicenseController: Running License Spring in DEV environment.
16:15:12,973 [Thread-0] INFO LicenseManager: There is an activated standalone license for [email protected] for TC-
Application
16:15:12,974 [Thread-0] INFO StandaloneLicenseController: Checking out license for: Thermo-Calc
SCHEIL:
SCHEIL: SOLUTE_TRAPPING Y
SCHEIL:
SCHEIL: start
... the command in full is START_WIZARD
THERMODYNAMIC DATABASE module
Database folder:
C:\jenkins\workspace\dev_pipeline\generate_console_examples\databases\data
Current database: Steels/Fe-Alloys v11.0

VA /- DEFINED
DICTRA_FCC_A1 REJECTED
Database /TCFE11/: ALDEMO
Current database: Aluminum Demo Database v5.0
VA /- DEFINED
Major element or alloy: al
Composition input in mass (weight) percent? /Y/: Y
1st alloying element: si
Mass (weight) percent /1/: 7.5
2nd alloying element: cu
Mass (weight) percent /1/: 0.2
Next alloying element:
Temperature (C) /2000/: 2500
VA /- DEFINED
REINITIATING GES .....
... the command in full is DEFINE_ELEMENTS
AL DEFINED
... the command in full is DEFINE_ELEMENTS
SI DEFINED
... the command in full is DEFINE_ELEMENTS
CU DEFINED

This database has following phases for the defined system

LIQUID:L AL2CU_C16 ALCU_DEL

ALCU_EPS ALCU_ETA ALCU_ZETA
ALZR2_B82 BCC_A2 BCC_B2
C14_LAVES C15_LAVES C36_LAVES
CU15SI4_EPSILON CU33SI7_DELTA CU56SI11_GAMMA
CUSI_ETA DIAMOND_A4 FCC_A1
GAMMA_D83 GAMMA_H HCP_A3
Reject phase(s) /NONE/: NONE
Restore phase(s): /NONE/: NONE

........................................................

The following phases are retained in this system:

LIQUID:L AL2CU_C16 ALCU_DEL

ALCU_EPS ALCU_ETA ALCU_ZETA
ALZR2_B82 BCC_A2 BCC_B2
C14_LAVES C15_LAVES C36_LAVES
CU15SI4_EPSILON CU33SI7_DELTA CU56SI11_GAMMA
CUSI_ETA DIAMOND_A4 FCC_A1
GAMMA_D83 GAMMA_H HCP_A3
........................................................

OK? /Y/: Y
16:15:14,075 [Thread-0] INFO JavaWrapper: *** Invoking Gibbs Energy System v6 ***
ELEMENTS .....
SPECIES ......
PHASES .......
PARAMETERS ...
FUNCTIONS ....

Use the command LIST_REFERENCES to see the list of references for assessed data

-OK-
Should any phase have a miscibility gap check? /N/: N
LIQUID PHASE NAME: LIQUID
Expression for solidification speed /SCANNING_SPEED_AND_ANGLE/: SCANNING_SPEED_AND_ANGLE
Solidification speed (m/s) is calculated as V = (scanning speed) * cos(alpha)
Scanning speed (m/s) /1/: 1
Alpha (degrees) /45/: 45
Solidification speed 0.7071 m/s
Primary phase /AUTOMATIC/: AUTOMATIC
... the command in full is COMPUTE_TRANSITION
This command is a combination of CHANGE_STATUS and SET_CONDITION
to calculate directly when a phase may form by releasing one condition.
You must release one of these conditions
 T=2773.15, W(SI)=7.5E-2, W(CU)=2E-3, P=100000, N=1 DEGREES OF FREEDOM 0
PHASE CHANGE AT 885.72250905
FCC_A1#1 forms
Testing POLY result by global minimization procedure
Calculated 17676 grid points in 0 s
CALCULATING USING NORMAL EQUILIBRIUM CONDITIONS
... the command in full is ADD_INITIAL_EQUILIBRIUM
... the command in full is ENTER_SYMBOL
... the command in full is ADVANCED_OPTIONS
... the command in full is STEP_WITH_OPTIONS
...OK
Phase Region from 885.813 for:
LIQUID
Terminating at 885.913
Calculated 4 equilibria
Phase Region from 885.813 for:
LIQUID
Global check of adding phase at 8.85723E+02
Calculated 3 equilibria
Phase Region from 885.723 for:
LIQUID
FCC_A1
Global test at 8.77813E+02 .... OK
Global test at 8.67813E+02 .... OK
Global test at 8.57813E+02 .... OK
Global check of adding phase at 8.49559E+02
Calculated 39 equilibria
Phase Region from 849.559 for:
LIQUID
DIAMOND_A4
FCC_A1
Global check of removing phase at 8.46181E+02
Calculated 6 equilibria
Phase Region from 846.181 for:
DIAMOND_A4
FCC_A1
Calculated 4 equilibria
*** Buffer saved on file: C:\Users\azureuser\AppData\Local\Temp\SCHEIL_2188.POLY3
POSTPROCESSOR VERSION 3.2
Setting automatic diagram axes
POSTPROCESSOR VERSION 3.2
Setting automatic diagram axes
... the command in full is ENTER_SYMBOL
... the command in full is MAKE_EXPERIMENTAL_DATAFI
An EXP file C:\Users\AZUREU~1\AppData\Local\Temp\SCHEIL_EQ_2188.EXP
has been created to store the equilibrium solidification results.
... the command in full is READ_WORKSPACES
CALCULATING SCHEIL SOLIDFICATION
FCC_A1#1 set as the primary phase
T(C) fraction solid
612.6625 0.000000
611.6625 0.000000
610.6625 0.000000
610.2481 0.000000
PHASE REGION:LIQUID + FCC_A1
T(C) fraction solid
610.2163 0.3148144E-03
609.2163 0.2406990E-01
608.2163 0.4679047E-01
607.2163 0.6854047E-01
606.2163 0.8937880E-01
605.2163 0.1093598
604.2163 0.1285336
603.2163 0.1469466
602.2163 0.1646419
601.2163 0.1816592
600.2163 0.1980355
599.2163 0.2138054
598.2163 0.2290009
597.2163 0.2436518
596.2163 0.2577860
595.2163 0.2714295
594.2163 0.2846067
593.2163 0.2973404
592.2163 0.3096520
591.2163 0.3215615
590.2163 0.3330877
589.2163 0.3442483
588.2163 0.3550599
587.2163 0.3655382
586.2163 0.3756979
585.2163 0.3855530
584.2163 0.3951166
583.2163 0.4044010
582.2163 0.4134180
581.2163 0.4221787
580.2163 0.4306935
579.2163 0.4389724
578.2163 0.4470249
577.2163 0.4548598
576.4194 0.4609507
Can't find a solute trapping partitioning at first attempt, iterating...
Iteration successful
PHASE REGION:LIQUID + DIAMOND_A4 + FCC_A1
T(C) fraction solid
576.3875 0.4921089
575.3875 0.7935046
574.3875 0.8862770
573.3875 0.9372088
572.3875 0.9613926
571.3875 0.9719953
570.3875 0.9774242
569.3875 0.9811188
568.3875 0.9839099
567.3875 0.9860544
566.3875 0.9877322
565.3875 0.9890754
 564.3875 0.9901738
Calculating properties ...
Liquidus temperature: 883.398 K
... the command in full is SET_LABEL_CURVE_OPTION
... the command in full is APPEND_EXPERIMENTAL_DATA

..................................................... ......
The following axis variables are available
T - Temperature in Celsius
NL/BL/VL - Mole/mass/volume fraction of liquid
NS/BS/VS - Mole/mass/volume fraction of all solid phases
NS(ph)/BS(ph) - Mole/mass fraction of a solid phase
VS(ph) - Volume fraction of a solid phase
W(ph,el) - Weight fraction of an element in a phase
X(ph,el) - Mole fraction of an element in a phase
Y(ph,el) - Site fraction of an element in a phase
NN(ph,el) - Distribution of an element in a phase
NH/BH - Heat release and Latent heat per mole/gram
CP/BCP - Apparent heat capacity per mole/gram
NV/NV(ph) - Molar volume of the system or a phase
DS/DS(ph) - Average density of the system or a phase
BT - Apparent volumetric TEC of the system
DVIS(ph) - Dynamic viscosity of a phase
KVIS(ph) - Kinematic viscosity of a phase
SURF(ph) - Surface tension of a liquid phase
ELRS/ELRS(ph) - Electrical resistivity of the system or a phase
ELCD/ELCD(ph) - Electrical conductivity of the system or a phase
THCD/THCD(ph) - Thermal conductivity of the system or a phase
THRS/THRS(ph) - Thermal resistivity of the system or a phase
THDF/THDF(ph) - Thermal diffusivity of the system or a phase
DGV - Driving force for evaporation
DHV - Evaporation enthalpy
MMG - Molar mass of gas
XAVG(el) - Mole fraction of an element in solid phases
WAVG(el) - Mass fraction of an element in solid phases
"el" and "ph" are name of element and phase, respectively
"*" can be used as a wild character for "el" and "ph"
................................................................
POST:
POST:
POST: set-inter
... the command in full is SET_INTERACTIVE_MODE
POST:
tcex58

SYS:About

Thermo-Calc / DICTRA is software package for calculation of phase diagrams,

simulation of phase transformation kinetics and much more.

Copyright Foundation for Computational Thermodynamics,

Stockholm, Sweden

Software running on Windows 64-bit wordlength

Compiler: unknown compiler
License library version: 9.7.0.0036
Linked: Tue Oct 15 12:24:46 2024

SYS:SYS:MACRO
SYS: @@ Calculate volumetric thermal expansion coefficients
SYS: @@ of the L12-type Al3Sc.
SYS:
SYS: GO DA
16:16:44,135 [Thread-0] INFO LicenseManager: Initializing user: [email protected]
16:16:44,148 [Thread-0] INFO LicenseController: Running License Spring in DEV environment.
16:16:45,197 [Thread-0] INFO LicenseManager: There is an activated standalone license for [email protected] for TC-
Application
THERMODYNAMIC DATABASE module
Database folder:
C:\jenkins\workspace\dev_pipeline\generate_console_examples\databases\data
Current database: Steels/Fe-Alloys v11.0

VA /- DEFINED
DICTRA_FCC_A1 REJECTED
TDB_TCFE11: SW Aldemo
Current database: Aluminum Demo Database v5.0
VA /- DEFINED
TDB_ALDEMO: DEF-ELE AL SC
AL SC DEFINED
TDB_ALDEMO: GET
16:16:46,034 [Thread-0] INFO JavaWrapper: *** Invoking Gibbs Energy System v6 ***
REINITIATING GES .....
ELEMENTS .....
SPECIES ......
PHASES .......
PARAMETERS ...
FUNCTIONS ....
Use the command LIST_REFERENCES to see the list of references for assessed data
-OK-
TDB_ALDEMO:
TDB_ALDEMO: go p-3
16:16:46,581 [Thread-0] INFO StandaloneLicenseController: Checking out license for: Thermo-Calc

POLY version 3.32

POLY:
POLY: c-s ph *=sus
POLY: c-s ph al3sc,liquid,fcc_a1=ent 1
POLY:
POLY: s-c n=1 p=1e5
POLY:
POLY: s-c x(sc)=0.25 t=273
POLY:
POLY: ent func avAl3Sc=vm(al3sc).t/vm(al3sc);
POLY:
POLY: c-e
Using global minimization procedure
Calculated 419 grid points in 1 s
Found the set of lowest grid points in 0 s
Calculated POLY solution 1 s, total time 2 s
POLY:
POLY: s-a-v 1 t 100 2000,,
POLY:
POLY: step
Option? /NORMAL/:
No initial equilibrium, using default
Step will start from axis value 273.000
...OK
Phase Region from 273.000 for:
AL3SC
FCC_A1
Global test at 3.53000E+02 .... OK
Global test at 4.53000E+02 .... OK
Global check of adding phase at 5.52137E+02
Calculated 30 equilibria

Phase Region from 552.137 for:

LIQUID
AL3SC
FCC_A1
Calculated 2 equilibria

Phase Region from 552.137 for:

LIQUID
AL3SC
Global test at 6.23000E+02 .... OK
Global test at 7.23000E+02 .... OK
Global test at 8.23000E+02 .... OK
Global test at 9.23000E+02 .... OK
Global test at 1.02300E+03 .... OK
Global test at 1.12300E+03 .... OK
Global test at 1.22300E+03 .... OK
Global test at 1.32300E+03 .... OK
Global test at 1.42300E+03 .... OK
Global test at 1.52300E+03 .... OK
QBSMER trying to find equilibrium at 1.5970000E+03
QBSMER trying to find equilibrium at 1.5970000E+03
QBSMER forced phase set change at 1597.00000000000
Calculated 109 equilibria

Phase Region from 1597.00 for:

LIQUID
 Global test at 1.66900E+03 .... OK
Global test at 1.76900E+03 .... OK
Global test at 1.86900E+03 .... OK
Global test at 1.96900E+03 .... OK
Terminating at 2000.00
Calculated 45 equilibria
Phase Region from 273.000 for:
AL3SC
FCC_A1
Global test at 1.93000E+02 .... OK
Global test at 1.00000E+02 .... OK
Terminating at 100.000
Calculated 21 equilibria
*** Buffer saved on file: C:\Users\azureuser\AppData\Local\Temp\RESULT_002.POLY3
POLY: post
POLY-3 POSTPROCESSOR VERSION 3.2
Setting automatic diagram axes
POST:
POST:@?plot_expansion_coefficient
POST: a-e y Al3X.exp
PROLOGUE NUMBER: /0/: 1
DATASET NUMBER(s): /-1/: 1
POST:
POST: set-ras y,,
POST: s-d-a x t-k
POST: s-s-s x n 100 1500
POST: s-d-a y avAl3Sc
POST:
POST:
POST: SET_EXP_FILE_FORMAT 5
POST: MAKE c:\jenkins\workspace\dev_pipeline\generate_console_examples/unite/distribution\macroResult.exp Y
POST: SET_EXP_FILE_FORMAT 10
POST:
POST: plot,,,

POST:
POST:@?plot_molar_volume
POST: select,,,,
POST: s-d-a y vm(al3sc)
POST: a_e n,,,
POST:
POST: SET_EXP_FILE_FORMAT 5
POST: MAKE c:\jenkins\workspace\dev_pipeline\generate_console_examples/unite/distribution\macroResult.exp Y
POST: SET_EXP_FILE_FORMAT 10
POST:
POST: plot,,,
POST:
POST: set-inter
POST:
tcex59

SYS:About

Thermo-Calc / DICTRA is software package for calculation of phase diagrams,

simulation of phase transformation kinetics and much more.

Copyright Foundation for Computational Thermodynamics,

Stockholm, Sweden

Software running on Windows 64-bit wordlength

Compiler: unknown compiler
License library version: 9.7.0.0036
Linked: Tue Oct 15 12:24:46 2024

SYS:SYS:MACRO
SYS: @@ Calculate volumetric thermal expansion coefficients
SYS: @@ of the L12-type Al3Zr.
SYS:
SYS: GO DA
16:17:46,894 [Thread-0] INFO LicenseManager: Initializing user: [email protected]
16:17:46,906 [Thread-0] INFO LicenseController: Running License Spring in DEV environment.
16:17:47,986 [Thread-0] INFO LicenseManager: There is an activated standalone license for [email protected] for TC-
Application
THERMODYNAMIC DATABASE module
Database folder:
C:\jenkins\workspace\dev_pipeline\generate_console_examples\databases\data
Current database: Steels/Fe-Alloys v11.0

VA /- DEFINED
DICTRA_FCC_A1 REJECTED
TDB_TCFE11: SW Aldemo
Current database: Aluminum Demo Database v5.0
VA /- DEFINED
TDB_ALDEMO: DEF-ELE AL Zr
AL ZR DEFINED
TDB_ALDEMO: GET
16:17:48,831 [Thread-0] INFO JavaWrapper: *** Invoking Gibbs Energy System v6 ***
REINITIATING GES .....
ELEMENTS .....
SPECIES ......
PHASES .......
PARAMETERS ...
FUNCTIONS ....
Use the command LIST_REFERENCES to see the list of references for assessed data
-OK-
TDB_ALDEMO:
TDB_ALDEMO: go p-3
16:17:49,292 [Thread-0] INFO StandaloneLicenseController: Checking out license for: Thermo-Calc

POLY version 3.32

POLY:
POLY: c-s ph *=sus
POLY: c-s ph al3sc,liquid,fcc_a1=ent 1
POLY:
POLY: s-c n=1 p=1e5
POLY:
POLY: s-c x(Zr)=0.25 t=273
POLY:
POLY: ent func avAl3Zr=vm(al3sc).t/vm(al3sc);
POLY:
POLY: c-e
Using global minimization procedure
Calculated 419 grid points in 1 s
Found the set of lowest grid points in 0 s
Calculated POLY solution 1 s, total time 2 s
POLY:
POLY: s-a-v 1 t 100 2000,,
POLY:
POLY: step
Option? /NORMAL/:
No initial equilibrium, using default
Step will start from axis value 273.000
...OK
Phase Region from 273.000 for:
AL3SC
FCC_A1
Global test at 3.53000E+02 .... OK
Global test at 4.53000E+02 .... OK
Global test at 5.53000E+02 .... OK
Global test at 6.53000E+02 .... OK
Global test at 7.53000E+02 .... OK
Global test at 8.53000E+02 .... OK
Global test at 9.53000E+02 .... OK
Global test at 1.05300E+03 .... OK
Global check of adding phase at 1.09736E+03
Calculated 85 equilibria

Phase Region from 1097.36 for:

LIQUID
AL3SC
FCC_A1
Calculated 2 equilibria
Phase Region from 1097.36 for:
LIQUID
AL3SC
Global test at 1.17300E+03 .... OK
Global test at 1.27300E+03 .... OK
Global test at 1.37300E+03 .... OK
Global test at 1.47300E+03 .... OK
Global test at 1.57300E+03 .... OK
Global test at 1.67300E+03 .... OK
Global test at 1.77300E+03 .... OK
QBSMER trying to find equilibrium at 1.7990000E+03
QBSMER trying to find equilibrium at 1.7990000E+03
QBSMER forced phase set change at 1799.00000000000
Calculated 75 equilibria
 Phase Region from 1799.00 for:
LIQUID
Global test at 1.87100E+03 .... OK
Global test at 1.97100E+03 .... OK
Terminating at 2000.00
Calculated 24 equilibria
Phase Region from 273.000 for:
AL3SC
FCC_A1
Global test at 1.93000E+02 .... OK
Global test at 1.00000E+02 .... OK
Terminating at 100.000
Calculated 21 equilibria
*** Buffer saved on file: C:\Users\azureuser\AppData\Local\Temp\RESULT_002.POLY3
POLY: post
POLY-3 POSTPROCESSOR VERSION 3.2
Setting automatic diagram axes
POST:
POST:@?plot_expansion_coefficient
POST: a-e y Al3X.exp
PROLOGUE NUMBER: /0/: 1
DATASET NUMBER(s): /-1/: 2
POST:
POST: set-ras y,,
POST: s-d-a x t-k
POST: s-s-s x n 100 1500
POST: s-d-a y avAl3Zr
POST:
POST:
POST: SET_EXP_FILE_FORMAT 5
POST: MAKE c:\jenkins\workspace\dev_pipeline\generate_console_examples/unite/distribution\macroResult.exp Y
POST: SET_EXP_FILE_FORMAT 10
POST:
POST: plot,,,

POST:
POST:@?plot_molar_volume
POST: select,,,,
POST: s-d-a y vm(al3sc)
POST: a_e n,,,
POST:
POST: SET_EXP_FILE_FORMAT 5
POST: MAKE c:\jenkins\workspace\dev_pipeline\generate_console_examples/unite/distribution\macroResult.exp Y
POST: SET_EXP_FILE_FORMAT 10
POST:
POST: plot,,,
POST:
POST:
POST: set-inter
POST:
tcex60

SYS:About

Thermo-Calc / DICTRA is software package for calculation of phase diagrams,

simulation of phase transformation kinetics and much more.

Copyright Foundation for Computational Thermodynamics,

Stockholm, Sweden

Software running on Windows 64-bit wordlength

Compiler: unknown compiler
License library version: 9.7.0.0036
Linked: Tue Oct 15 12:24:46 2024

SYS:SYS:MACRO
SYS: @@ Calculate the electrical resistivity (ELRS) and
SYS: @@ thermal conductivity (THCD) from FCC_A1 to liquid.
SYS:
SYS:
SYS: @@ This example makes a step calculation of pure Cu
SYS: @@ over a wide temperature range, covering both the
SYS: @@ FCC_A1 state and the liquid state. It plots thermal @@ conductivity of the system (pure Cu, for both
SYS: @@ FCC_A1 and liquid) and that of a single phase
SYS: @@ (taking FCC_A1 as an example), respectively.
SYS: @@ Also plots electrical resistivity of the system
SYS: @@ and that of FCC_A1.
SYS:
SYS: go da
16:18:49,744 [Thread-0] INFO LicenseManager: Initializing user: [email protected]
16:18:49,754 [Thread-0] INFO LicenseController: Running License Spring in DEV environment.
16:18:50,856 [Thread-0] INFO LicenseManager: There is an activated standalone license for [email protected] for TC-
Application
THERMODYNAMIC DATABASE module
Database folder:
C:\jenkins\workspace\dev_pipeline\generate_console_examples\databases\data
Current database: Steels/Fe-Alloys v11.0

VA /- DEFINED
DICTRA_FCC_A1 REJECTED
TDB_TCFE11: sw aldemo
Current database: Aluminum Demo Database v5.0

VA /- DEFINED
TDB_ALDEMO: def-ele Cu
CU DEFINED
TDB_ALDEMO: get
16:18:51,708 [Thread-0] INFO JavaWrapper: *** Invoking Gibbs Energy System v6 ***
REINITIATING GES .....
ELEMENTS .....
SPECIES ......
PHASES .......
PARAMETERS ...
FUNCTIONS ....

Use the command LIST_REFERENCES to see the list of references for assessed data
-OK-
TDB_ALDEMO:
TDB_ALDEMO: go p-3
16:18:52,187 [Thread-0] INFO StandaloneLicenseController: Checking out license for: Thermo-Calc
POLY version 3.32
POLY: s-c n=1 p=1e5 t=300
POLY:
POLY: c-s ph *
Status: /ENTERED/: sus
POLY: c-s ph fcc_a1 liquid
Status: /ENTERED/: ENTERED
Start value, number of mole formula units /0/: 1
POLY:
POLY: c-e
Using global minimization procedure
Calculated 2 grid points in 1 s
POLY:
POLY: s-a-v 1 t 200 6000
Increment /145/: 67.5
POLY:
POLY: step
Option? /NORMAL/: NORMAL
No initial equilibrium, using default
Step will start from axis value 300.000
...OK

Phase Region from 300.000 for:

FCC_A1
Global test at 3.80000E+02 .... OK
Global test at 4.80000E+02 .... OK
Global test at 5.80000E+02 .... OK
Global test at 6.80000E+02 .... OK
Global test at 7.80000E+02 .... OK
Global test at 8.80000E+02 .... OK
Global test at 9.80000E+02 .... OK
Global test at 1.08000E+03 .... OK
Global test at 1.18000E+03 .... OK
Global test at 1.28000E+03 .... OK
Global check of adding phase at 1.35777E+03
Calculated 108 equilibria

Phase Region from 1357.77 for:

LIQUID
FCC_A1
Calculated 2 equilibria
Phase Region from 1357.77 for:
LIQUID
Global test at 1.43000E+03 .... OK
Global test at 1.53000E+03 .... OK
Global test at 1.63000E+03 .... OK
Global test at 1.73000E+03 .... OK
Global test at 1.83000E+03 .... OK
Global test at 1.93000E+03 .... OK
 Global test at 2.03000E+03 .... OK
Global test at 2.13000E+03 .... OK
Global test at 2.23000E+03 .... OK
Global test at 2.33000E+03 .... OK
Global test at 2.43000E+03 .... OK
Global test at 2.53000E+03 .... OK
Global test at 2.63000E+03 .... OK
Global test at 2.73000E+03 .... OK
Global test at 2.83000E+03 .... OK
Global test at 2.93000E+03 .... OK
Global test at 3.03000E+03 .... OK
Global test at 3.13000E+03 .... OK
Global test at 3.23000E+03 .... OK
Global test at 3.33000E+03 .... OK
Global test at 3.43000E+03 .... OK
Global test at 3.53000E+03 .... OK
Global test at 3.63000E+03 .... OK
Global test at 3.73000E+03 .... OK
Global test at 3.83000E+03 .... OK
Global test at 3.93000E+03 .... OK
Global test at 4.03000E+03 .... OK
Global test at 4.13000E+03 .... OK
Global test at 4.23000E+03 .... OK
Global test at 4.33000E+03 .... OK
Global test at 4.43000E+03 .... OK
Global test at 4.53000E+03 .... OK
Global test at 4.63000E+03 .... OK
Global test at 4.73000E+03 .... OK
Global test at 4.83000E+03 .... OK
Global test at 4.93000E+03 .... OK
Global test at 5.03000E+03 .... OK
Global test at 5.13000E+03 .... OK
Global test at 5.23000E+03 .... OK
Global test at 5.33000E+03 .... OK
Global test at 5.43000E+03 .... OK
Global test at 5.53000E+03 .... OK
Global test at 5.63000E+03 .... OK
Global test at 5.73000E+03 .... OK
Global test at 5.83000E+03 .... OK
Global test at 5.93000E+03 .... OK
Terminating at 6000.00
Calculated 468 equilibria
Phase Region from 300.000 for:
FCC_A1
Global test at 2.20000E+02 .... OK
Terminating at 200.000
Calculated 13 equilibria
*** Buffer saved on file: C:\Users\azureuser\AppData\Local\Temp\RESULT_002.POLY3
POLY:
POLY: post
POLY-3 POSTPROCESSOR VERSION 3.2
Setting automatic diagram axes
POST:
POST:@?plot_thcd_of_system
POST: s-d-a x t-k
POST: s-d-a y thcd
POST: s-s-s x n 200 6000
POST: a-e y 1972Ho_cu_thcd
PROLOGUE NUMBER: /0/: 1
DATASET NUMBER(s): /-1/: 1 2 3
POST: set-ras y
POST: set-tic 4
POST: pl,,

POST:
POST:@?plot_thcd_of_fcc_a1_only
POST: select,,,
POST: s-d-a y thcd(fcc_a1)
POST: s-s-s x n 200 6000
POST: a-e y 1972Ho_cu_thcd
PROLOGUE NUMBER: /1/: 1
DATASET NUMBER(s): /-1/: 1 2
POST:
POST: SET_EXP_FILE_FORMAT 5
POST: MAKE c:\jenkins\workspace\dev_pipeline\generate_console_examples/unite/distribution\macroResult.exp Y
POST: SET_EXP_FILE_FORMAT 10
POST:
POST: plot,,,
POST:
POST:@?plot_elrs_of_system
POST: select,,,
POST: s-d-a y elrs
POST: s-s-s y n 0 4e-7
POST: a-e y 1981Ho_cu_elrs
PROLOGUE NUMBER: /1/: 1
DATASET NUMBER(s): /-1/: 1 2 3
POST:
POST: SET_EXP_FILE_FORMAT 5
POST: MAKE c:\jenkins\workspace\dev_pipeline\generate_console_examples/unite/distribution\macroResult.exp Y
POST: SET_EXP_FILE_FORMAT 10
POST:
POST: plot,,

POST:
POST:@?plot_elrs_of_fcc_a1_only
POST: select,,,
POST: s-d-a y elrs(fcc_a1)
POST: s-s-s y n 0 4e-7
POST: a-e y 1981Ho_cu_elrs
PROLOGUE NUMBER: /1/: 1
DATASET NUMBER(s): /-1/: 1 2
POST:
POST: SET_EXP_FILE_FORMAT 5
POST: MAKE c:\jenkins\workspace\dev_pipeline\generate_console_examples/unite/distribution\macroResult.exp Y
POST: SET_EXP_FILE_FORMAT 10
POST:
POST: plot,,
POST:
POST: set-inter
POST:
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