Middle 

East Technical University – Department of Metallurgical & Materials Engineering

Introduction to Materials Modeling & Simulation
Prepared and Presented by :

Assoc.Prof.Dr. Caner Şimşir

2019 Spring METE 443 – Computer Modelling & Simulation in Materials Science & Engineering 1/30

 Modeling

Source : Binder, 1991

2019 Spring METE 443 – Computer Modelling & Simulation in Materials Science & Engineering 2/30

 Multi‐Physics Modeling & Simulation
Die and Sheet Geometry Phase Transformations
Heat Transfer

Deformations Fluid Dynamics

Microstructure
Mechanical Properties Temperature
Distribution Die Deflection and
Shape and Stresses
Thickness

Source : Simsir, 2014

2019 Spring METE 443 – Computer Modelling & Simulation in Materials Science & Engineering 3/30

 Multi‐Scale Simulation

1m
Engine

1 – 10 mm
Macrostructure
• Dendrites
• Macro porosity
10 – 500um
Properties Microstructure
• Eutectic phases
• HCF
• Ductility
• Dendrites 1-100 nm
• Micro porosity Nanoyapı
• Intermetallics • Precipitates
Properties Properties
• Yield strength • Yield Strength
• Tensile strength • Thermal 0.1-1 nm
• HCF and LCF expansion Atomic Structure
• Thermal • Tensile Strength • Crystal structure
expansion
• LCF • Interface structures
• Ductility • Ductility Properties
• Thermal
Source : Allison, 2010 expansion
• Yield Strength

2019 Spring METE 443 – Computer Modelling & Simulation in Materials Science & Engineering 4/30

 Multi‐Scale Simulation

Source : Barber, 2005

2019 Spring METE 443 – Computer Modelling & Simulation in Materials Science & Engineering 5/30

 Multi‐Scale Simulation

Source : Raabe, 2009

2019 Spring METE 443 – Computer Modelling & Simulation in Materials Science & Engineering 6/30

 Multi‐Scale Simulation

Source : Raabe, 2009

2019 Spring METE 443 – Computer Modelling & Simulation in Materials Science & Engineering 7/30

 Multi‐Scale Simulation

Source : Lesar, 2015

2019 Spring METE 443 – Computer Modelling & Simulation in Materials Science & Engineering 8/30

 Multi‐Scale Simulation

Source : Barber, 2005

2019 Spring METE 443 – Computer Modelling & Simulation in Materials Science & Engineering 9/30

 Simulation Methods based on Length Scales

Source : Raabe, 2009

2019 Spring METE 443 – Computer Modelling & Simulation in Materials Science & Engineering 10/30

 Simulation Methods based on Length Scales

Source : Raabe, 2009

2019 Spring METE 443 – Computer Modelling & Simulation in Materials Science & Engineering 11/30

 Simulation Methods based on Length Scales

Source : Raabe, 2009

2019 Spring METE 443 – Computer Modelling & Simulation in Materials Science & Engineering 12/30

 How to model a phenomenon ?

Source : Barber, 2005

2019 Spring METE 443 – Computer Modelling & Simulation in Materials Science & Engineering 13/30

 Stages of Modeling according to Bunge

Source : Bunge, 1997

2019 Spring METE 443 – Computer Modelling & Simulation in Materials Science & Engineering 14/30

 Stages in Modeling according to Ashby

Source : Raabe, 2009

2019 Spring METE 443 – Computer Modelling & Simulation in Materials Science & Engineering 15/30

 Generalized State Variable Concept

Source : Raabe, 2009

2019 Spring METE 443 – Computer Modelling & Simulation in Materials Science & Engineering 16/30

 Generalized State Variable Concept

Source : Raabe, 2009

2019 Spring METE 443 – Computer Modelling & Simulation in Materials Science & Engineering 17/30

 Model Development according to GSV Concept

Source : Bellomo and Preziosi, 1995

2019 Spring METE 443 – Computer Modelling & Simulation in Materials Science & Engineering 18/30

 Classification of Models

Source : Raabe, 2009

2019 Spring METE 443 – Computer Modelling & Simulation in Materials Science & Engineering 19/30

 Model Development according to GSV Concept

Source : Raabe, 2009

2019 Spring METE 443 – Computer Modelling & Simulation in Materials Science & Engineering 20/30

 ICME

What is (ICME) ?
« Integrated Computational Materials Engineering (ICME) is
the integration of materials information obtained through
computational tools to engineering performance and
manufacturing simulations.*»

Chemistry
Thermodynamics
Kinetics
Diffusion etc.

Performance
Manufacturing Quantitative Quantitative Analysis of
Material
Process Manufacturing- Microstructure- Engineering
Models
Simulation Property Property Component
Relationships Relationships

Source : *NAE ICME Report, 2008

2019 Spring METE 443 – Computer Modelling & Simulation in Materials Science & Engineering 21/30

 ICME
MATERIALS SCIENCE
DESIGN AND
MANUFACTURING
ENGINEERING
Volume Change

Quantum Mechanics

Calculated
Phase Diagram

Calculated Precipitation Kinetics

Expansion

Source : NCA Report, 2010

2019 Spring METE 443 – Computer Modelling & Simulation in Materials Science & Engineering 22/30

 ICME of Aluminium Castings
Heat Treatment
Manufacture Casting
Solutionizing Ageing
Chemistry

Thermodynamics
Kinetics etc.

Microstucture Microporosity Eutectic Phases Precipitates

Properties

HC Fatigue LC Fatigue Thermal

Yield Strength
Expansion

2019 Spring METE 443 – Computer Modelling & Simulation in Materials Science & Engineering 23/30

 ICME for Aluminium Castings

Lattice Metastable Precipitate Mechanical

Structure Phase Equilibria Microstructure Properties
(Yield Strength)
Metastable Interface +
Phases Strain
ДH, ΔS Energies +
Mobilities

Free Energies Precipitate

CALPHAD Morphology

First-Principle Phase Field Micro-mechanical

Calculations Models

Kaynak : Allison, 2010

2019 Spring METE 443 – Computer Modelling & Simulation in Materials Science & Engineering 24/30

 ICME Examples
GM Corvette Cradle 
E Magnesium Design (2005)
D
C
B
A

[email protected]

F Mises Initial
Damage
Stress Porosity
Highest D C E
B F B
E E D
A D A
F B F
Lowest C A C
Modern FEA

Modern Materials Engineering Real Answer !

Kaynak : Horstemeyer , 2011

2019 Spring METE 443 – Computer Modelling & Simulation in Materials Science & Engineering 25/30

 ICME Examples
Highest initial 
porosity Mises  Initial  Damage
FAILURE Stress Porosity
Highest C B A

B A D C
A
C B A D
D D C B
Lowest
Highest Von
Mises stress
Standard FEA answer Truth
Load‐Displacement Standard Materials Science answer

Kaynak : Horstemeyer , 2011

2019 Spring METE 443 – Computer Modelling & Simulation in Materials Science & Engineering 26/30

 ICME Examples

model

experiment

Porosity from 
powder metallurgy 
process integrated 
in the model

Note: Crack according to 
conventional FEA
maximum  von 
Kaynak : Horstemeyer , 2011 Mises Stress

2019 Spring METE 443 – Computer Modelling & Simulation in Materials Science & Engineering 27/30

 ICME Toolbox

 MULTI-SCALE MODELING AND SIMULATION

 First-Principle Calculations
 Lower-Scale Simulations ( MD, DFT, CA, DD etc.)
 Thermo-kinetics Calculations
 Physically-based microstructure-property relations

 MATERIALS INFORMATION TECHNOLOGIES

 Databases
 Statistical Analysis
 Uncertainty Analysis

 COMPUTATIONAL MANUFACTURING TECHNOLOGIES

 Manufacturing Process Simulation
 Process-chain Simulations
 Performance Simulations

2019 Spring METE 443 – Computer Modelling & Simulation in Materials Science & Engineering 28/30

 Summary and Suggested Reading
Suggested Reading :

 Chapter 1 in “Introduction to Computational Materials Science” by R. Lesar

 Chapter 1&2 in “Computational Materials Science” by D. Raabe
 Chapter 1 in “Introduction to Materials Modeling” by Z. Barber

2019 Spring METE 443 – Computer Modelling & Simulation in Materials Science & Engineering 29/30

 Middle East Technical University – Department of Metallurgical & Materials Engineering

Thanks for listening.
Prepared and Presented by :

Asst.Prof.Dr. Caner Şimşir

2019 Spring METE 443 – Computer Modelling & Simulation in Materials Science & Engineering 30/30