X-RAY DIFFRACTION

X- Ray Sources
Diffraction: Braggs Law
Crystal Structure Determination

Part of

MATERIALS SCIENCE
& A Learners Guide
ENGINEERING
AN INTRODUCTORY E-BOOK

Anandh Subramaniam & Kantesh Balani

Materials Science and Engineering (MSE)
Indian Institute of Technology, Kanpur- 208016
Email: [email protected], URL: home.iitk.ac.in/~anandh
http://home.iitk.ac.in/~anandh/E-book.htm

Elements of X-Ray Diffraction

B.D. Cullity & S.R. Stock
Prentice Hall, Upper Saddle River (2001)

Recommended websites:
http://www.matter.org.uk/diffraction/
http://www.ngsir.netfirms.com/englishhtm/Diffraction.htm

What will you learn in this sub-chapter?

How to produce monochromatic X-rays?
How does a crystal scatter these X-rays to give a diffraction pattern?
Braggs equation
What determines the position of the XRD peaks? Answer) the lattice.
What determines the intensity of the XRD peaks? Answer) the motif.
How to analyze a powder pattern to get information about the lattice type?
(Cubic crystal types).

What other uses can XRD be put to apart from crystal structure determination?
Grain size determination Strain in the material

Some Basics
For electromagnetic radiation to be diffracted* the spacing in the grating (~a series
of obstacles or a series of scatterers) should be of the same order as the
wavelength.
In crystals the typical interatomic spacing ~ 2-3 ** so the suitable radiation
for the diffraction study of crystals is X-rays.
Hence, X-rays are used for the investigation of crystal structures.
Neutrons and Electrons are also used for diffraction studies from materials.
Neutron diffraction is especially useful for studying the magnetic ordering in
materials.

** If the wavelength is of the order of the lattice spacing, then diffraction effects will be prominent.
** Lattice parameter of Cu (aCu) = 3.61
dhkl is equal to aCu or less than that (e.g. d111 = aCu/3 = 2.08 )

Click here to know more about this

Generation of X-rays
X-rays can be generated by decelerating electrons.
Hence, X-rays are generated by bombarding a target (say Cu) with an electron beam.
The resultant spectrum of X-rays generated (i.e. X-rays versus Intensity plot) is shown in
the next slide. The pattern shows intense peaks on a broad background.
The intense peaks can be thought of as monochromatic radiation and be used for X-ray
diffraction studies.

Beam of electrons

Target

X-rays

An accelerating (or decelerating) charge radiates electromagnetic radiation

Mo Target impacted by electrons accelerated by a 35 kV potential shows the emission

spectrum as in the figure below (schematic)
Intense peak, nearly
monochromatic

Intensity

K
White
radiation

K
Characteristic radiation
due to energy transitions
in the atom

0.2

0.6

1.0

X-ray sources with different for

doing XRD studies
Target
Metal

Of K
radiation ()

Mo

0.71

Cu

1.54

Co

1.79

Fe

1.94

Cr

2.29

1.4

Wavelength ()

The high intensity nearly monochromatic K x-rays can be used as a radiation source for
X-ray diffraction (XRD) studies a monochromator can be used to further decrease the
spread of wavelengths in the X-ray

 When X-rays hit a specimen, the interaction can

result in various signals/emissions/effects.
The coherently scattered X-rays are the ones
important from a XRD perspective.

Incident X-rays

SPECIMEN

Fluorescent X-rays

Electrons

Scattered X-rays
Coherent
From bound charges

Absorption (Heat)

Compton recoil

Photoelectrons

Incoherent (Compton modified)

From loosely bound charges

Transmitted beam

Click here to know more

X-rays can also be refracted (refractive index slightly less than 1) and reflected (at very small angles)

Diffraction

Click here to Understand Diffraction

Now we shall consider the important topic as to how X-rays interact with a
crystalline array (of atoms, ions etc.) to give rise to the phenomenon known as Xray diffraction (XRD).
Let us consider a special case of diffraction a case where we get sharp[1]
diffraction peaks.
Diffraction (with sharp peaks) (with XRD being a specific case) requires three important conditions to
be satisfied:
Coherent, monochromatic, parallel waves (with wavelength ).
Crystalline array of scatterers* with spacing of the order of (~) .
Fraunhofer diffraction geometry
Coherent, monochromatic, parallel wave
Aspects related to the wave

Diffraction pattern
with sharp peaks

Aspects related to the material

Crystalline*,**

Aspects related to the diffraction set-up

(diffraction geometry)
Fraunhofer geometry
[1] The intensity- plot looks like a function.
* A quasicrystalline array will also lead to diffraction with sharp peaks
** Amorphous material will give diffuse peak.

(which we shall not consider in this text).

Some comments and notes

The waves could be:

electromagnetic waves (light, X-rays),
matter waves** (electrons, neutrons) or
mechanical waves (sound, waves on water surface).
Not all objects act like scatterers for all kinds of radiation.
If wavelength is not of the order of the spacing of the scatterers, then the number
of peaks obtained may be highly restricted (i.e. we may even not even get a
single diffraction peak!).
In short diffraction is coherent reinforced scattering (or reinforced scattering of coherent waves).
In a sense diffraction is nothing but a special case of constructive (& destructive)
interference.
To give an analogy the results of Youngs double slit experiment is interpreted as interference, while the result of
multiple slits (large number) is categorized under diffraction.

Fraunhofer diffraction geometry implies that parallel waves are impinging on the scatteres
(the object), and the screen (to capture the diffraction pattern) is placed far away from the
object.
Click here to know more about Fraunhofer and Fresnel diffraction geometries

** With a de Broglie wavelength

XRD the first step

A beam of X-rays directed at a crystal interacts with the electrons of the atoms in the crystal.
The electrons oscillate under the influence of the incoming X-Rays and become secondary sources
of EM radiation.
The secondary radiation is in all directions.
The waves emitted by the electrons have the same frequency as the incoming X-rays coherent.
The emission can undergo constructive or destructive interference.

Secondary
emission

Incoming X-rays

Oscillating charge re-radiates In phase with

the incoming x-rays

Schematics

Sets nucleus into oscillation

Sets Electron cloud into oscillation

Small effect neglected

Some points to recon with

We can get a better physical picture of diffraction by using Laues formalism (leading to the Laues
equations).
However, a parallel approach to diffraction is via the method of Bragg, wherein diffraction can be
visualized as reflections from a set of planes.
As the approach of Bragg is easier to grasp we shall use that in this elementary text.
We shall do some intriguing mental experiments to utilize the Braggs equation (Braggs model) with
caution.

Let us consider a coherent wave of X-rays impinging on a crystal with atomic planes at an
angle to the rays.
Incident and scattered waves are in phase if the:
i) in-plane scattering is in phase and
ii) scattering from across the planes is in phase.

In plane scattering is in phase

Incident and scattered
waves are in phase if
Scattering from across planes is in phase

Let us consider in-plane scattering

A B

Atomic Planes

There is more to this

Click here to know more and get
introduced to Laue equations describing
diffraction

Extra path traveled by incoming waves AY

Extra path traveled by scattered waves XB

But this is still reinforced scattering

and NOT reflection

A B

These can be in phase if

incident = scattered

BRAGGs EQUATION

Let us consider scattering across planes

Click here to visualize

constructive and
destructive interference

A portion of the crystal is shown for clarity- actually, for destructive interference to occur
many planes are required (and the interaction volume of x-rays is large as compared to that shown in the schematic).
The scattering planes have a spacing d.
Ray-2 travels an extra path as compared to Ray-1 (= ABC). The path difference between
Ray-1 and Ray-2 = ABC = (d Sin + d Sin) = (2d.Sin).
For constructive interference, this path difference should be an integral multiple of :

n = 2d Sin the Braggs equation. (More about this sooner).

The path difference between Ray-1 and Ray-3 is = 2(2d.Sin) = 2n = 2n. This implies that if Ray-1
and Ray-2 constructively interfere Ray-1 and Ray-3 will also constructively interfere. (And so forth).

 The previous page explained how constructive interference occurs. How about the rays just
of Bragg angle? Obviously the path difference would be just off as in the figure below.
How come these rays go missing?
Click here to understand how
destructive interference of
just of-Bragg rays occur

Interference of Ray-1 with Ray-2

Note that they almost constructively interfere!

Reflection versus Diffraction

Though diffraction (according to Braggs picture) has been visualized as a reflection from a
set of planes with interplanar spacing d diffraction should not be confused with
reflection (specular reflection).

Reflection

Diffraction

Occurs from surface

Occurs throughout the bulk

Takes place at any angle

Takes place only at Bragg angles

~100 % of the intensity may be reflected

Small fraction of intensity is diffracted

Note: X-rays can ALSO be reflected at very small angles of incidence

Understanding the Braggs equation

n = 2d Sin
The equation is written better with some descriptive subscripts:

n Cu K 2 d hkl Sin hkl

n is an integer and is the order of the reflection
(i.e. how many wavelengths of the X-ray go on to make the path difference between planes).

Braggs equation is a negative statement

If Braggs eq. is NOT satisfied NO reflection can occur
If Braggs eq. is satisfied
reflection MAY occur
(How?- we shall see this a little later).

The interplanar spacing appears in the Braggs equation, but not the interatomic
spacing a along the plane (which had forced incident = scattered); but we are not
free to move the atoms along the plane randomly click here to know more.
For large interplanar spacing the angle of reflection tends towards zero as d increases,
Sin decreases (and so does ).
The smallest interplanar spacing from which Bragg diffraction can be obtained is /2
maximum value of is 90, Sin is 1 from Bragg equation d = /2.

Order of the reflection (n)

For Cu K radiation ( = 1.54 ) and d110= 2.22
n

Sin = n/2d

0.34

20.7

0.69

Second order reflection from (110) planes 110

43.92
Also considered as first order reflection from (220) planes 220

First order reflection from (110) 110

Relation between dnh nk nl and dhkl

Cubic crystal
hkl

d nh nk nl

d nh nk nl

a
h2 k 2 l 2
a

(nh)2 (nk )2 (nl )2

d hkl

2
2
2
n
n h k l
a

e.g.

a
d 220
8
a
d110
2

d 220 1

d110 2

In XRD nth order reflection from (h k l) is considered as 1st order reflection from (nh nk nl)

n 2d hkl sin

d hkl
2
sin
n

2d nh nk nl sin

d nhnk nl
d hkl

1
n
Hence, (100) planes are a subset of (200) planes

d 200 1

d100 2

d 300 1

d100 3

Important point to note:

In a simple cubic crystal, 100, 200, 300 are all allowed reflections. But, there are no atoms in the
planes lying within the unit cell! Though, first order reflection from 200 planes is equivalent
(mathematically) to the second order reflection from 100 planes; for visualization purposes of
scattering, this is better thought of as the later process (i.e. second order reflection from (100) planes).

Funda Check How is it that we are able to get information about lattice parameters of the order
of Angstroms (atoms which are so closely spaced) using XRD?

Diffraction is a process in which

linear information (the d-spacing of the planes)
is converted to angular information (the angle of diffraction, Bragg).
If the detector is placed far away from the sample (i.e. R in the figure below is large) the
distances along the arc of a circle (the detection circle) get amplified and hence we can make
easy measurements.

Forward and Back Diffraction

Here a guide for quick visualization of forward and backward scattering (diffraction) is presented

Funda Check

What is (theta) in the Braggs equation?

is the angle between the incident x-rays and the set of parallel atomic planes (which have
a spacing dhkl). Which is 10 in the above figure.
It is NOT the angle between the x-rays and the sample surface (note: specimens could be
spherical or could have a rough surface).

The missing reflections

We had mentioned that Braggs equation is a negative statement: i.e. just because Braggs
equation is satisfied a reflection may not be observed.
Let us consider the case of Cu K radiation ( = 1.54 ) being diffracted from (100)
planes of Mo (BCC, a = 3.15 = d100).

2 d100 Sin100 Sin100

2 d100

1.54
0.244 100 14.149
2(3.15)

But this reflection is absent in BCC Mo

The missing reflection is due to the presence of additional atoms in the unit cell
(which are positions at lattice points) which we shall consider next

The wave scattered from the middle plane is out of phase

with the ones scattered from top and bottom planes. I.e. if
the green rays are in phase (path difference of ) then the
red ray will be exactly out of phase with the green rays
(path difference of /2).

Continuing with the case of BCC Mo

However, the second order reflection from (100) planes (which is equivalent to the first order
reflection from the (200) planes is observed

Sin100

2
1.54

0.488
2 d100 3.15

2nd order
100

1nd order
200

29.267

This is because if the green rays have a path difference of 2 then the red ray will have path
difference of which will still lead to constructive interference!

Important
points

Presence of additional atoms/ions/molecules in the UC

at lattice points
or as a part of the motif
can alter the intensities of some of the reflections
Some of the reflections may even go missing
Position of the reflections/peaks tells us about the lattice type.
The Intensities tells us about the motif.

Intensity of the Scattered waves

Braggs equation tells us about the position of the intensity peaks (in terms of ) but tells
us nothing about the intensities. The intensities of the peaks depend on many factors as
considered here.
Scattering by a crystal can be understood in three steps

A
Electron Polarization factor

To understand the scattering from a crystal leading to the

intensity of reflections (and why some reflections go
missing), three levels of scattering have to be considered:
1) scattering from electrons
2) scattering from an atom
3) scattering from a unit cell
Click here to know the details

B
Atom Atomic scattering factor (f)

Structure Factor (F): The resultant wave scattered

by all atoms of the unit cell
The Structure Factor is independent of the shape
and size of the unit cell; but is dependent on the
position of the atoms/ions etc. within the cell

C
Unit cell (uc) Structure factor (F)
Click here to know more about

Structure factor calculations

&
Intensity in powder patterns

The concept of a Reciprocal lattice and the Ewald Sphere construction:

Reciprocal lattice and Ewald sphere constructions are important tools towards
understanding diffraction.
(especially diffraction in a Transmission Electron Microscope (TEM))
A lattice in which planes in the real lattice become points in the reciprocal lattice is a very
useful one in understanding diffraction.
click here to go to a detailed description of these topics.

Click here to know more about

Reciprocal Lattice & Ewald Sphere construction

Selection / Extinction Rules

As we have noted before even if Braggs equation is satisfied, reflections may go missing
this is due to the presence of additional atoms in the unit cell.
The reflections present and the missing reflections due to additional atoms in the unit cell are
listed in the table below.
Click here to see the derivations
Structure factor calculations

Bravais Lattice

Reflections which may be present

Reflections necessarily absent

Simple

all

None

Body centred

(h + k + l) even

(h + k + l) odd

Face centred

h, k and l unmixed

h, k and l mixed

End centred (C centred)

h and k unmixed

h and k mixed

Bravais Lattice

Allowed Reflections

SC

All

BCC

(h + k + l) even

FCC

h, k and l unmixed

DC

Either, h, k and l are all odd or

all are even & (h + k + l) divisible by 4

Allowed reflections
in SC*, FCC*, BCC*
& DC crystals

h2 + k2 + l2

SC

100

110

111

111

200

200

210

211

FCC

BCC

DC

110
111
200
211

Cannot be expressed as (h2+k2+l2)

220

220

300, 221

10

310

11

311

311

12

222

222

13

320

14

321

220

220

310

311
222
321

15

* lattice decorated with

monoatomic/monoionic motif

16

400

17

410, 322

18

411, 330

19

331

400

400

400

411, 330
331

331

The ratio of (h2 + k2 + l2) derived from extinction rules (previous page)
As we shall see soon the ratios of (h2 + k2 + l2) is proportional to Sin2
which can be used in the determination of the lattice type

SC

BCC

FCC

11

12

DC

11

16

Note that we have to consider the ratio of only two lines to distinguish FCC and DC. I.e. if the
ratios are 3:4 then the lattice is FCC.
But, to distinguish between SC and BCC we have to go to 7 lines!

Crystal structure determination

As diffraction occurs only at specific Bragg angles, the chance that a reflection is
observed when a crystal is irradiated with monochromatic X-rays at a particular
angle is small (added to this the diffracted intensity is a small fraction of the beam used
for irradiation).

The probability to get a diffracted beam (with sufficient intensity) is increased by

either varying the wavelength () or having many orientations (rotating the
crystal or having multiple crystallites in many orientations).
The three methods used to achieve high probability of diffraction are shown below.

Monochromatic X-rays

Panchromatic X-rays

Monochromatic X-rays

Many s (orientations)
Powder specimen
Single

Varied by rotation

POWDER
METHOD

fixed
variable

LAUE
TECHNIQUE

variable
fixed

ROTATING
CRYSTAL
METHOD

fixed
rotated

Only the powder method (which is commonly used in materials science) will be considered in this text.

THE POWDER METHOD

In the powder method the specimen has crystallites (or grains) in many
orientations (usually random).
Monochromatic* X-rays are irradiated on the specimen and the intensity of the
diffracted beams is measured as a function of the diffracted angle.
In this elementary text we shall consider cubic crystals.

2 d Sin

Cubic crystal

(1)

d Cubic

a
2
2
2
h k l

(2) in (1)
2
2
4
a
sin

2
2
h k2 l2

a
2

2
4 sin 2

(h 2 k 2 l 2 )

* In reality this is true only to an extent

(h 2 k 2 l 2 )

4a 2

sin 2

(h 2 k 2 l 2 ) sin 2

(2)

POWDER METHOD
In the powder sample there are crystallites in different random orientations (a polycrystalline
sample too has grains in different orientations)
The coherent x-ray beam is diffracted by these crystallites at various angles to the incident direction
All the diffracted beams (called reflections) from a single plane, but from different crystallites lie
on a cone.
Depending on the angle there are forward and back reflection cones.
A diffractometer can record the angle of these reflections along with the intensities of the reflection
The X-ray source and diffractometer move in arcs of a circle- maintaining the Bragg reflection
geometry as in the figure (right)
Different cones
for different
reflections

How to visualize the occurrence of peaks at various angles

It is somewhat difficult to actually visualize a random assembly of crystallites giving peaks at various angels in a XRD
scan. The figures below are expected to give a visual feel for the same. [Hypothetical crystal with a = 4 is assumed with
=1.54. Only planes of the type xx0 (like (100,110)are considered].

Random assemblage of
crystallites in a material
As the scan takes place at increasing
angles, planes with suitable d,
which diffract are picked out from
favourably oriented crystallites
h2

hkl

Sin()

100

4.00

0.19

11.10

110

2.83

0.27

15.80

111

2.31

0.33

19.48

200

2.00

0.39

22.64

210

1.79

0.43

25.50

211

1.63

0.47

28.13

220

1.41

0.54

32.99

300

1.33

0.58

35.27

10

310

1.26

0.61

37.50

Determination of Crystal Structure from 2 versus Intensity Data in Powder Method

In the power diffraction method a 2 versus intensity (I) plot is obtained from the
diffractometer (and associated instrumentation).
The intensity is the area under the peak in such a plot (NOT the height of the peak).
The information of importance obtained from such a pattern is the relative intensities
and the absolute value of the intensities is of little importance (for now).
I is really diffracted energy (as Intensity is Energy/area/time).
A table is prepared as in the next slide to tabulate the data and make calculations to find
the crystal structure (restricting ourselves to cubic crystals for the present).

Powder diffraction pattern from Al

Radiation: Cu K, = 1.54
Increasing d

Increasing

Determination of Crystal Structure from 2 versus Intensity Data

The following table is made from the 2 versus Intensity data (obtained from a XRD experiment on a
powder sample (empty starting table of columns is shown below- completed table shown later).

Intensity

Sin

Sin2

ratio

Powder diffraction pattern from Al

Radiation: Cu K, = 1.54

Note:
This is a schematic pattern
In real patterns peaks or not idealized peaks broadened
Increasing splitting of peaks with g
(1 & 2 peaks get resolved in the high angle peaks)

Peaks are all not of same intensity

No brackets are used around the indexed numbers
(the peaks correspond to planes in the real space)

Radiation: Cu K, = 1.54

Powder diffraction pattern from Al

In low angle peaks K1 & K2 peaks merged

400

222

311

220

200

111

Note:
Peaks or not idealized peaks broadened
Increasing splitting of peaks with g
Peaks are all not of same intensity

K1 & K2 peaks resolved in high angle peaks

(in 222 and 400 peaks this can be seen)

Funda Check

How are real diffraction patterns different from the ideal computed ones?

We have seen real and ideal diffraction patterns. In ideal patterns the peaks are
functions.
Real diffraction patterns are different from ideal ones in the following ways:
Peaks are broadened
Could be due to instrumental, residual non-uniform strain (microstrain), grain size etc. broadening.

Peaks could be shifted from their ideal positions

Could be due to uniform strain macrostrain.

Relative intensities of the peaks could be altered

Could be due to texture in the sample.

Funda Check

What is the maximum value of possible (experimentally)?

At = 90 the reflected ray is opposite in

direction to the incident ray.
Beyond this angle, it is as if the source and
detector positions are switched.
2max is 180.

Ans: 90

Funda Check

What will determine how many peaks I will get?

1) smaller the wavelength of the X-rays, more will be the number of peaks possible.

From Braggs equation: [=2dSin], (Sin)max will correspond to dmin. (Sin)max=1.

Hence, dmin=/2. Hence, if is small then planes with smaller d spacing (i.e. those which
occur at higher 2 values) will also show up in a XRD patter (powder pattern). Given that
experimentally cannot be greater than 90.

2) Lattice type in SC we will get more peaks as compared to (say) FCC/DC. Other things being
equal.

3) Lower the symmetry of the crystal, more the number of peaks (e.g., in tetragonal crystal
the 100 peak will lie at a different 2 as compared to the 001 peak).

2dSin

2dmin
Sin max

d min

Solved example

Determination of Crystal Structure (lattice type) from 2 versus Intensity Data

Let us assume that we have the 2 versus intensity plot from a diffractometer
To know the lattice type we need only the position of the peaks (as tabulated below)
#

Sin

Sin2

ratio

Index

38.52

19.26

0.33

0.11

111

2.34

44.76

22.38

0.38

0.14

200

2.03

65.14

32.57

0.54

0.29

220

1.43

78.26

39.13

0.63

0.40

11

311

1.22

82.47

41.235

0.66

0.43

12

222

1.17

99.11

49.555

0.76

0.58

16

400

1.01

112.03

56.015

0.83

0.69

19

331

0.93

116.60

58.3

0.85

0.72

20

420

0.91

137.47

68.735

0.93

0.87

24

422

0.83

10

163.78

81.89

0.99

0.98

27

333

0.78

Note that Sin cannot be > 1

From the ratios in column 6 we conclude that

Using 2 d Sin
o

a 4.04 A Al

FCC

1.54 2 d111 Sin111 2

a
0.33
3

Note
(h 2 k 2 l 2 ) sin 2

We can get the lattice parameter which correspond to that for Al

Note: Error in d spacing decreases with so we should use high angle lines for lattice parameter calculation
Click here to know more

XRD_lattice_parameter_calculation.ppt

Solved example

Another example
Given the positions of the Bragg peaks we find the lattice type
Dividing Sin2 by
0.134/3 = 0.044667

Whole
number
ratios

Sin

Sin2

Ratios
of Sin2

21.5

0.366

0.134

25

0.422

0.178

1.33

3.99

37

0.60

0.362

2.70

8.10

45

0.707

0.500

3.73

11.19

11

47

0.731

0.535

11.98

12

58

0.848

0.719

5.37

16.10

16

68

0.927

0.859

6.41

19.23

19

FCC

Comparison of diffraction patterns of SC, BCC & B2 structures

Click here

More Solved
Examples on XRD

Click here

What happens when we increase or decrease ?

Funda Check We had pointed out that ~ a is preferred for diffraction. Let us see what happens if we drastically increase or decrease .
(This is only a thought experiment!!)

Aluminium
hkl

111
200
220
311
222
400
331
420
422
333

2.34
2.03
1.43
1.22
1.17
1.01
0.93
0.91
0.83
0.78

= 1.54
Sin()
0.33

19.26

0.38

=3
Sin()

38.52

0.64

39.87

22.38

44.76

0.74

0.54

32.57

65.14

0.63

39.13

0.66

= 0.1
Sin()

79.74

0.02

1.22

2.45

47.64

95.28

0.02

1.41

2.82

1.05

0.03

2.00

4.01

78.26

1.23

0.04

2.35

4.70

41.24

82.47

1.28

0.04

2.45

4.90

0.76

49.56

99.11

1.49

0.05

2.84

5.68

0.83

56.02

112.03

1.61

0.05

3.08

6.16

0.85

58.30

116.60

1.65

0.05

3.15

6.30

0.93

68.74

137.47

1.81

0.06

3.45

6.91

0.99

81.89

163.78

1.92

0.06

3.68

7.35

With CuK = 1.54

If we ~double we get too

few peaks

If we make small
all the peaks get
crowded to small
angles

And the detector may not be able to resolve

these peaks if they come too close!

Applications of XRD
Bravais lattice determination
We have already seen these applications
Lattice parameter determination
Determination of solvus line in phase diagrams
Long range order
Crystallite size and Strain

Click here to know more

Determine if the material is amorphous or crystalline

Next slide

Intensity
0

Crystal

Schematic of difference between

the diffraction patterns of various phases
Sharp peaks

90

180

Diffraction angle (2)

Intensity

Monoatomic gas
No peak

Intensity

Diffraction angle (2)

Liquid / Amorphous solid

90

0
Diffuse Peak

90

180

Diffraction angle (2)

180

Actual diffraction pattern from an amorphous solid

Diffuse peak from
Cu-Zr-Ni-Al-Si
Metallic glass

Note
Sharp peaks are missing
Broad diffuse peak survives
the peak corresponds to the average spacing between atoms which the diffraction experiment picks
out
(XRD patterns) courtesy: Dr. Kallol Mondal, MSE, IITK

 What is the minimum spacing between planes possible in a crystal?

How many diffraction peaks can we get from a powder pattern?

Funda Check

Let us consider a cubic crystal (without loss in generality)

Cubic crystal
d hkl

a
h2 k 2 l 2

As h,k, l increases, d decreases we could have planes with infinitesimal spacing

d13

a
10

d 34

a
a

25 5

With increasing indices the

interplanar spacing decreases

d10

a
d12
5

a
a
1

d11

a
2

The number of peaks we obtain in a powder

diffraction pattern depends on the wavelength
of x-ray we are using. Planes with d < /2 are
not captured in the diffraction pattern.
These peaks with small d occur at high angles
in diffraction pattern.