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]
 Recap
Atomic
bonding

Lattice + Motif(atom) =
Crystal

b
+ =
g
a

E, Tm & large Unit cell & Crystal

E, Tm & small structures
 Rotational Symmetries

Z
Angles
:
180° 120° 90° 72° 60° 45°
Fold:
2 3 4 5 6 8
Graphic
symbols

ourtesy: Prof. R. Prasad

 Unit Cell

Lattice
b
g parameters
a a, b, and γ in 2-D

Smallest repeatable unit

 UNIT CELLS OF A
If the lattice points
LATTICE
are only at the
Primitive
cell Non- corners, the unit
primitive cell cell is primitive
otherwise non-
Primitive primitive
cell
Choice of a unit cell
Non-
primitive cell
in a lattice is NOT
unique
Primitive
cell
Conventional unit
cell?
b
a
UNIT CELLS OF A
LATTICE
Can we select a triangular
unit cell? Since it can give
a very small repeat unit

Unit cell is a small

area/volume of the
crystal which by periodic
Primitive repetition generates the
cell entire crystal (without
overlaps or gaps)
 Unit cell of crystal

2D crystal

Unit cell of 2D crystal can be defined by two translation vectors and

angle between them
Unit cell in 3D lattices
Unit Cells in 3-D
Translational Crystal
Periodicity
Unit
Cell
s
Space filling
Building blocks o
crystal

One can select a small volume of

the crystal which by periodic
repetition generates the entire
crystal (without overlaps or gaps)
Few points about Unit cell

Unit cell is imaginary, it doesn't

really exist:
We use them to understand the
crystallography

It should be space filling, no gaps,

no overlaps

We tend to choose unit cells with

angles close to 90° and shortest
Unit
Cell

The most common

shape of a unit cell
is a parallelopiped.
The description of a unit cell
requires: 1. Its size and shape (lattice
parameters)

2. Its atomic
content (fractional
coordinates)
 Size and shape of the unit
cell
1. A corner as origin

2. Three edge vectors {a, b, c} from the

a
origin define a CRSYTALLOGRAPHIC
b COORDINATE SYSTEM
c g 3. The three lengths a, b, c and
the three interaxial angles a,
a b, g are called the LATTICE
PARAMETERS
b

Primitive unit cell: Lattice point only at corners

n-primitive unit cell: Lattice points at corners as well as some other
 The Bravais lattices were studied by Moritz Ludwig Frankenheim in
1842, who found that there were 15 Bravais lattices. This was
corrected to 14 by A. Bravais in 1848.

tps://en.wikipedia.org/wiki/Auguste_Bravais
https://en.wikipedia.org/wiki/Moritz_Ludwig_Frankenhe
 Packing Classification
Crystal Crystal
Bravais l Lattice system
family system attices
Triclinic Triclinic 1 Triclinic
Monoclinic Monoclinic 2 Monoclinic
Orthorhombi Orthorhombic 4 Orthorhombic
c
Tetragonal Tetragonal 2 Tetragonal
1 Rhombohedral
Trigonal
Hexagonal
1 Hexagonal
Hexagonal

Cubic Cubic 3 Cubic

https://en.wikipedia.org/wiki/Crystal_system
 Bravais Lattices

Cubic, a=b=c, a=b=g=90° Hexagonal,

Rhombohedral; a=b≠c,
14 a=b=c, a=b=90°,
Bravais Lattices a=b=g≠90° g=120°

Tetragonal; a=b≠c, a=b=g=90°

Monoclinic, a≠b≠c, a=g=90°≠b

Orthorhombic; a≠b≠c, a=b=g=90° Triclinic, a≠b≠c,

 7 Crystal Systems and 14 Bravais
Lattices
Crystal System Bravais
Lattices
1. Cubic (c) cP cI cF
2. Tetragonal (t) tP tI
3. Orthorhombic (o) oP oI oF oC
4. Hexagonal (h) hP
5. Trigonal hR
6. Monoclinic (m) mP mC
7. Triclinic (a) aP
P: Simple; I: body-centred; F: Face-centred; C: End-centred, Side
centred or base centred
ourtesy: Prof. R. Prasad
Arrangement of lattice points and their number
in the unit cell
Position of lattice Effective
points number of
lattice
points per
cell
P 8 corners 1
I 8 corners + 1 body 2
centre
F 8 corners + 6 face 4
centre
C 8 corner + 2 centres of 2
 Question for thought?

In infinite lattice how one can represent the

repeating pattern?

Unit cell & Symmetry element

Symmetry
 What is
Symmetry?
If an object is brought into self-
coincidence after certain
operation it is said to possess
symmetry with respect to that
operation.
 Symmetry in Lattices/crystals
Lattices
have
Translational symmetry
Rotational
symmetry
Reflection
symmetry
Inversion
symmetry
Rotation-
Inversion
symmetry
Reflection (or mirror
symmetry)
 M1 becomes M2

(Number of fold)

: B.D. Cullity, Principles of X-ray Diffraction

 IIT
7 Crystal Systems
Delhi
 Rotational Symmetries

Z
Angles
:
180° 120° 90° 72° 60° 45°
Fold:
2 3 4 5 6 8
Graphic
symbols

ourtesy: Prof. R. Prasad

 7 crystal
Defining Systems
Crystal system
Conventional
symmetry unit cell
4 Cubic a=b=c, a=b=g=90°

1 Tetragonal a=b¹c, a=b=g=90°

3 Orthorhombic a¹b¹c, a=b=g=90°

1 Hexagonal a=b¹c, a=b= 90°, g=120°

1 Trigonal a=b=c, a=b=g¹90°

1 Monoclinic a¹b¹c, a=b=90°¹g

none Triclinic a¹b¹c, a¹b¹g

 1.Cubic Crystals
a = b= c
a = b = g = 90º

Simple cubic Body-centred cubic Face-centred cubic

Primitive cubic Cubic I Cubic F
Cubic P

Why end centred cubic is missing?? Will address later

Common Symmetry in Cube

3-4 fold

4-3 fold (Defining or Characteristic

Symmetry element)

6-2 fold (line joining the opposite edges of

the Cube)
Cubic symmetry

4 triads: 4 body diagonals

2.Tetragonal
Crystals
a=b¹c
a = b = g = 90º
Possible lattices
• Simple Tetragonal
• Body Centred Tetragonal -
BCT

Primitive

Body centred
Common Symmetry in Tetragonal

1-4 fold (Defining or Characteristic Symmetry element)

2-2 fold
Tetragonal symmetry

1 tetrad
3.Orthorhombic
Crystals
a¹b¹c
a = b = g = 90º

All lattices are possible

• Simple Orthorhombic
• Body Centred Orthorhombic
• Face Centred Orthorhombic
• End Centred Orthorhombic
Common Symmetry in Orthorhombic

3-2 fold (Defining or Characteristic Symmetry element)

4.Hexagonal
lattice
a=b¹c
a = b = 90º g = 120º

Only possible lattice

• Simple Hexagonal
Common Symmetry in Hexagonal

1-6 fold (Defining or Characteristic Symmetry element)

3-2 fold symmetry

5. Rhombohedral lattice
a=b=c
a =b =g ¹ 90º

Only possible lattice

• Rhombohedral (simple)
 2D projection along c’ axis
Fractional coordinates along c’ axis

Frank Hoffmann, “Introduction to Crystallography”, 1st Ed

An ensemble of four rhombohedra
formed by joining them together
in the (a ́,b ́) plane
lattice points define the boundaries of the new rhombohedrally center

Frank Hoffmann, “Introduction to Crystallography”, 1st Ed

Frank Hoffmann, “Introduction to Crystallography”, 1st Ed
Comparison of the primitive
rhombohedral cell and the
new centered cell with
hexagonal metric and two
additional lattice points
inside the cell
Common Symmetry in Trigonal

1-3 fold (along the diagonal)

(Defining or Characteristic Symmetry element)
6.Monoclinic lattice
a¹ b¹ c
a = g = 90º ¹ b

Two possible variants

• Simple Monoclinic
• End Centred (base centered)
Monoclinic (A, C)
Common Symmetry in Monoclinic

1-2 fold (along b)

(Defining or Characteristic Symmetry element)
7. Triclinic
lattice
a¹ b¹ c
a ¹ g ¹ b

• Simple Triclinic
No symmetry!
 Question for thought? C-centred
Cubic is missing
Crystal System Bravais
Lattices
1. Cubic cP cI cF
?
2. Tetragonal tP tI
3. Orthorhombic oP oI oF oC
4. Hexagonal hP
5. Trigonal hR
6. Monoclinic mP mC
7. Triclinic aP
Why end centred cubic is missing ??
Create an imaginary end centred cubic lattice
End-centred cubic not in the
Bravais list ?

Alternative
Choice of
Unit cell

Primitive cell

Smaller cell

End-centred cubic = Simple

 Question for thought? F-centred
Tetragonal is missing
Crystal System Bravais
Lattices
1. Cubic cP cI cF
?
2. Tetragonal tP tI
3. Orthorhombic oP oI oF oC
4. Hexagonal hP
5. Trigonal hR
6. Monoclinic mP mC
7. Triclinic aP
Why F centred tetragonal is missing ??
Face centred tetragonal = Body centred
tetragonal

Smaller sized body centred tetragonal is

chosen

This choice of
unit cell is
smaller in size
Missing Bravais Lattices
Crystal System Bravais
Lattices
1. Cubic cP cI cF
2. Tetragonal tP tI tF
3. Orthorhombic oP oI oF oC
4. Hexagonal hP
5. Trigonal hR
6. Monoclinic mP mC
7. Triclinic aP
 Missing Bravais Lattices
Crystal System Bravais Why end-centred
Lattices is missing
1. Cubic
2. Tetragonal
cP cI cF
tP tI
?
3. Orthorhombic oP oI oF oC
4. Hexagonal hP ?
5. Trigonal hR
6. Monoclinic mP mC
7. Triclinic aP
Symmetry is not an issue here only the choice of unit
cell is important
 Question for thought?

Why can’t the Face-Centred Cubic

lattice (Cubic F) be considered as a
Body-Centred Tetragonal lattice
(Tetragonal I) ?
 Face-centred cubic in the
Bravais list ?

Cubic F = Tetragonal I ?!!!

Missing Bravais Lattices
Crystal System Bravais
Lattices
1. Cubic cP cI cF
2. Tetragonal tP tI
3. Orthorhombic oP oI oF oC
4. Hexagonal hP
5. Trigonal hR
6. Monoclinic mP mC
7. Triclinic aP
 Question for thought?

Why do we need to know about the different Bravais

lattices?
 Crystal Structure of
Brass

Courtesy: H Bhadhesia
Crystal Structure of Brass –
Let’s create
Each of these points are lattice points

Cubic P
 Crystal Structure of
Brass
1/2 1/2

1/2 1/2

Motif:
Coordinates of blue and
Courtesy: H Bhadhesia
red atoms
 Crystal Structure of
Brass

lattice + motif =
structure
Lattice: primitive cubic
Motif : Cu at 0,0,0 & Zn at 1/2,
1/2, 1/2

Courtesy: H Bhadhesia
 Question for thought?
Do you know the structure of NaCl or
Diamond?
 NaCl structure
Face Centred Cubic (FCC) Lattice
+ Two Ion Motif

NaCl Crystal
=

This was one of the first structure that was analysed by Bragg’s
 Structure of Diamond

All the C atoms are tetrahedrally bonded by covalent bond

Courtesy: H Bhadhesia
 Diamond Cubic (DC) Structure
+
ace Centred Cubic (FCC) Lattice Two Carbon atom
Motif
(0,0,0) & (¼, ¼, ¼)
 Two Carbon atom Motif
(0,0,0) & (¼, ¼, ¼)

1/ 3/ 1/
4 4 4

3/ 1/ 3/
4 4 4

1/ 3/ 1/
4 4 4

Lattice: face-centred cubic

Courtesy: H Bhadhesia
Motif: C at 0,0,0 C at
 Diamond Cubic (DC) Structure
+
ace Centred Cubic (FCC) Lattice Two Carbon atom =Diamond Cubic Crysta
Motif
(0,0,0) & (¼, ¼, ¼)

Unit Cell of DC

Four fold rotation axis of cube is lost, but 3 fold of

 Crystal Systems

Unit cell

Crystal Plane and Directions:

Miller Indices
Miller Indices of directions
and planes
From the law of rational indices
developed by
French Physicist and mineralogist
Abbé René Just Haüy

and popularized by

William Hallowes
(1801 – 1880) Miller
University of Cambridge
Crystal Planes and Directions in unit cells
Essential for the completeness of crystal structures

Millers Indices
➢ Directions
• Atomic directions in the crystal
• [uvw] for a direction or <uvw> for identical set of directions
• u v w are integers

➢ Crystallographic Planes
• Identification of various faces seen on the crystal
• (hkl) for a plane or {hkl} for identical set of planes
• h k l are integers
 Some facts
Miller indices of direction is very easy to understand
compared to that of plane

Miller Indices for Direction: Vectorial direction

This concept can be equally [0

used for both lattice and 01

[0
]

1
crystal

1]
[1
01]
[0
10
]
[1
[1

10
0
[1
]
0
 Miller Indices of
Directions
1. Choose a point on the direction
z as the origin
2. Choose a coordinate system with
axes parallel to the unit cell edges
y
3. Find the coordinates of another
point on the direction in terms of a,
1a+0b+0 b and c
x 1, 0, 0
c
4. Reduce the coordinates to smallest
1, 0, 0
integers
5. Put in square brackets
[100]

Note that we should use separator only when one of them

 z
All parallel directions pointing in
same direction will have the same
Miller indices
y

This is just a translation of origin:

[100] The Miller indices remain the
x
same
Miller Indices of Directions
(contd.)
z
OA=1/2 a + 1/2 b +
Q z 1 c 1/2, 1
A 1/2,
[1 1
y 2]
PQ = -1 a -1 b + 1
y
O c
-1, -1, 1
x P __
[11
x 1]
-ve steps are shown as bar over
the number
Crystal Directions

How to locate a direction:

Example: [231] direction

would be
1/3 intercept on cell a-length
1/2 intercept on cell b-length
and
1/6 intercept on cell c-length
Some important directions in cubic lattice

Draw [221] direction

 Family of Directions

Direction which looks physically identical but

not parallel
to some other direction comes under family
of directions

A set of directions related by symmetry

operations
of the lattice or the crystal is called a family
of directions

For instance properties measured along

these directions
would be same owing to the symmetry of the
crystal
Miller indices of a family of symmetry
related directions
= [uvw] and all other directions related to
[uvw] by the symmetry of the crystal

Cubic Tetragon
[001]
al

[010]
[010]
[100]
[100]
= [100], [010], [001] = [100], [010]
 Family of directions
These directions are very important for cubic lattice when we will
talk about properties

Number in the family for

Index
cubic lattice
<100
→ 3x2=6
>
<110
→ 6 x 2 = 12
>
<111
→ 4x2=8
>

Negatives (opposite directions)

Symbol
[] → Particular direction
<> → Family of directions
 Determination of Crystal Plane: Miller
Indices

A crystallographic plane in a crystal satisfies

following equation

• h/a, k/b and l/c are the intercepts of the plane on x, y and z
axes.
• a, b, c are the unit cell lengths
• h k l are the integers called as Miller indices and the
• Unit Cell Parameters
• 4A, 8A and 3A
• Fractional intercepts: 2A/4A, 6A/8A, 3A/3A
• Reciprocal of fractional intercepts: 2, 4/3, 1
• Convert to smallest set of integers: (6 4 3)
 Miller Indices for planes
z 1. Select a crystallographic coordinate
system with origin not on the plane

2. Find intercepts along axes in terms

of respective lattice
1 1 1parameters

y 111
3. Take reciprocal
O

x
4. Convert to smallest integers in the1 1
Octahedral plane same ratio 1
(111)
5. Enclose in parenthesis

Again note that there is no separator

Miller Indices for planes (contd.)
Plan ABCD OCB
e O E O*
origin
z z
intercep 1 ∞ ∞ 1 -1 ∞
E
ts
reciproc 1 0 0 1 -1 0
als _
A
B Miller (1 0 0) (1 1
O O* Indices 0)
y
Zero Bar
D represents represent
C that the sa
x x plane is negative
parallel to intercept
the
correspondin
g axis
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
Indexing crystal plane

Ref:
www.doitpoms.
ac.uk
 Question for thought?

How to identify the crystal structure, planes

and directions?