MLL100: Introduction to

Materials Science &

Engineering
3-0-2

Instructor: K. S. N. Vikrant
Department of Materials Science and Engineering
Indian Institute of Technology Delhi
Office: 99B, Academic Complex West, Room no:
522
Email id: [email protected]
 Question for thought?

How the crystal structures can be

determined?

X-ray Diffraction
X-rays: Characteristic Radiation, Ka

Target Wavelength, Å
Mo 0.71
Cu 1.54
Co 1.79
Fe 1.94
Cr 2.29

Note that wavelength is typically ranging

between 1-2 Å
 How Characteristic X-rays are
generated??

Characteristic X-rays
are produced by
electron transitions
between the electron
shells.
 X-Ray
Diffraction
te
d
a c
r
iff am
D e
Sampl B
e

Incident Transmitted
Beam Beam
 Laue diffraction

This was proposed by Von Laue, got noble

prize in 1914
λ variable, θ fixed

Spot pattern
By looking at the symmetry of Laue
pattern one can tell which atomic plane of
crystal are we looking at

Laue spot pattern

Two things will be key to explain the
phenomenon

1. Model atoms as mirrors: Laws of specular

reflection can be applied

2. Apply interference criteria

In-phase rays-Amplify

Out of phase-Dampens

Constructive and destructive interference

Crystallographically equivalent planes: Family of planes

All members physically identical but not parallel to one anoth

lanes related with symmetry operation

Miller indices of a family of symmetry
related planes
{hkl }= (hkl ) and all other planes related to (hkl ) by the
symmetry of the crystal

All the faces of the cube are

equivalent to each other by
symmetry
Front & back faces:
(100)and right faces:
Left
(010)
Top and bottom faces:
(001)

{100} = (100), (010), (001)

Miller indices of a family of symmetry
related planes
z Tetragona
z
l
Cubi
c

y
y

x
x
{100}cubic = (100), (010), (001)
{100}tetragonal = (100),
(010)
(001)
Important Planes in Cubic Crystal

Intercepts → 1 ¥ ¥ Intercepts → 1 1
Plane → (100) ¥
Family → {100} → 6 Plane → (110)
Family → {110}
→6
Intercepts → 1 1
1
Plane → (111)
Family → {111}
 Cubic Crystals
[111]

[hkl] ^ (hkl) C
(111)

Angle between two planes (h1k1l1) and (h2k2l2):

 Interplanar Spacing for Cubic
crystals
Interplanar spacing
between ‘successive’ (hkl) dhkl
planes passing through the
corners of the unit cell
z

O B
O

(100
x )
x
 Weiss Zone Law

If a direction [u v w] lies in a plane (hkl)

h.u + k.v + l.w =
then 0

w]
True for Cubic

[uv
(hkl)
Summary of Notation convention
for Indices
[uvw] Miller indices of a direction (i.e. a set of
parallel directions)
(hkl) Miller Indices of a plane (i.e. a set of
parallel planes)
<uvw> Miller indices of a family of symmetry
related directions
{hkl} Miller indices of a family of symmetry
related planes

No separators are allowed in MI of directions and

planes, unless the magnitude is in double digit
 A father-son team that shared a Nobel
Prize

William Henry Bragg (1862–1942),

William Lawrence Bragg (1890–1971)
Nobel Prize (1915)
 X-Ray
Diffraction
te
d
a c
r
iff am
D e
Sampl B
≡ Bragg
e
Reflection
Incident Transmitted
Beam Beam

Braggs Law (Part 1): For every diffracted beam there

exists a set of crystal lattice planes such that the
diffracted beam appears to be specularly reflected from
this set of planes.
 X-Ray
Diffraction
Braggs Law (Part 1): the diffracted beam appears to
be specularly reflected from a set of crystal lattice
planes.

Specular reflection:
Angle of incidence = Angle of reflection
(both measured from the plane and not i r
from
the normal) q q
The incident beam, the reflected beam plane
and the plane normal lie in one plane
 X-Ray
Diffraction
Bragg’s law (Part 2):
i r

q q

dhkl
 i r

q q
Plane 1
q q
dhkl
P R
Plane 2
Q

Path Difference
=PQ+QR
 i r

q q

P R

Path Difference
=PQ+QR
Constructive inteference

Bragg’s
law
q = Bragg
angle
Interference criteria + crystal
structure
= set of expected
reflections

= Finger print of the crystal

structure
X Ray Diffractometer
 Output

You do not get indices of plane. One has to index them!!

 Diffraction analysis of cubic
crystals
Bragg’s
Law:
(1)

Cubic crystals

(2)

(2) in (1)
=> constan
t
sinq µ (h +k +l )
2 2 2 2
{001} in SC reflects at θ{001}

However,

{001} in BCC and FCC does not

reflects at θ{001}
 Extinction Rules

Bravais Lattice Allowed Reflections

SC All
BCC (h + k + l) even
h, k, l are all even or h,k,l are all
FCC
odd
h, k and l are all odd
Or
DC if all are even then
(h + k + l) divisible by 4
 Applications of XRD
➢ Crystal structure

➢ Lattice parameter

➢ Stress (residual) and strains in the materials

➢ Phase identification (composition analysis) in the material

➢ Crystallite size or grain size

➢ Applications in wide sectors—Pharmaceuticals, glass,

forensic science, geological, microelectronic industries
Example problem
 Solving X-Ray pattern
Cu target, Wavelength = 1.5418 Angstrom

2θ
44.48 Unknown sample, cubic
51.83
76.35 Determine:
92.90
1)The crystal structure
2)Lattice parameter
98.40
121.87
144.54
5 steps for the determination of crystal structure

1)Start with 2θ values and generate a set of sin θ values

2

2)Normalise the sin2θ values by dividing it with first entry

3)Clear fractions from normalised column: Multiply by

common number

4)Speculate on the hkl values that, if expressed as h2+k2+l2,

would generate the sequence of the “clear fractions”
column

5)Compute for each sin θ /(h +k +l ) on the basis of the

2 2 2 2

assumed hkl values. If each entry in this column is identical,

 Clear
Sin θ/
2
sin θ
2
2θ Sin θ
2
fractio (hkl)?
Sin θ1
2
/(h +k +l )
2 2 2
ns
44.48 0.143 1.00 3 111 0.0477

51.83 0.191 1.34 4 200 0.0478

76.35 0.382 2.67 8 220 0.0478

92.90 0.525 3.67 11 311 0.0477

98.40 0.573 4.01 12 222 0.0478

121.87 0.764 5.34 16 400 0.0477

144.54 0.907 6.34 19 420 0.0477

The (h2 + K2 + l2) derived from extinction rules

SC 1 2 3 4 5 6 8 …

BCC 2 4 6 8 10 12 14 …
FCC 3 4 8 11 12 16 19
 Question for thought?

Why X-rays behave differently for different

structures?