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: Block-3, 3B-25
Email id: ksnvikrant@iitd.ac.in
 Recap
Atomic bonding

Lattice + Motif(atom) = Crystal

b
+ =

a

E, Tm & large 𝛼
E, Tm & small 𝛼
Unit cell & Crystal structures
 Rotational Symmetries

Z
Angles:

180° 120° 90° 72° 60° 45°

Fold:
2 3 4 5 6 8
Graphic symbols

Courtesy: Prof. R. Prasad

 Unit Cell

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

Smallest repeatable unit

 UNIT CELLS OF A LATTICE
If the lattice points are
only at the corners, the
Primitive
cell Non- unit cell is primitive
primitive cell otherwise non-primitive

Primitive
cell
Choice of a unit cell in a
Non- lattice is NOT unique
primitive cell

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
repetition generates the entire
Primitive crystal (without overlaps or gaps)
cell
 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 Periodicity Crystal

Unit
Cells

Space filling
Building blocks of
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 edge length
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 origin define a

a
CRSYTALLOGRAPHIC COORDINATE SYSTEM

c  3. The three lengths a, b, c and the three
interaxial angles , ,  are called the
 LATTICE PARAMETERS

Primitive unit cell: Lattice point only at corners

Non-primitive unit cell: Lattice points at corners as well as some other points
 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.

https://en.wikipedia.org/wiki/Auguste_Bravais
https://en.wikipedia.org/wiki/Moritz_Ludwig_Frankenheim
 Packing Classification
Bravais
Crystal family Crystal system Lattice system
lattices
Triclinic Triclinic 1 Triclinic
Monoclinic Monoclinic 2 Monoclinic
Orthorhombic Orthorhombic 4 Orthorhombic

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, ===90° Hexagonal,

Rhombohedral; a=b≠c, ==90°,
14 a=b=c, ==≠90° =120°
Bravais Lattices

Tetragonal; a=b≠c, ===90°

Monoclinic, a≠b≠c, ==90°≠

Orthorhombic; a≠b≠c, ===90° Triclinic, a≠b≠c, ≠≠≠90°

 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

Courtesy: Prof. R. Prasad
 Arrangement of lattice points and their number
in the unit cell
Position of lattice points Effective
number of
lattice points
per cell
P 8 corners 1
I 8 corners + 1 body centre 2

F 8 corners + 6 face centre 4

C 8 corner + 2 centres of 2
opposite faces
 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)

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

 7 Crystal Systems
IIT Delhi
 Rotational Symmetries

Z
Angles:

180° 120° 90° 72° 60° 45°

Fold:
2 3 4 5 6 8
Graphic symbols

Courtesy: Prof. R. Prasad

 7 crystal Systems
Defining Crystal system Conventional
symmetry unit cell

4 Cubic a=b=c, ===90°

1 Tetragonal a=bc, ===90°

3 Orthorhombic abc, ===90°

1 Hexagonal a=bc, == 90°, =120°

1 Trigonal a=b=c, ==90°

1 Monoclinic abc, ==90°

none Triclinic abc, 

1. Cubic Crystals
a = b= c
 =  =  = 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=bc
 =  =  = 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
abc
 =  =  = 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=bc
 =  = 90º  = 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
 =  =   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
The red lattice points define the boundaries of the new rhombohedrally centered cell

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
abc
 =  = 90º  

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
abc
  

• 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 Tetragonal

 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 Lattices Why end-centred
1. Cubic cP cI cF is missing

2. Tetragonal 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 red atoms
Courtesy: H Bhadhesia
 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?

what kind of structure they make?

 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 in X-ray diffraction
 Structure of Diamond

All the C atoms are tetrahedrally bonded by covalent bond

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

1/4 3/4 1/4

3/4 1/4 3/4

1/4 3/4 1/4

Lattice: face-centred cubic

Courtesy: H Bhadhesia
Motif: C at 0,0,0 C at 1/4,1/4,1/4
 Diamond Cubic (DC) Structure
Face Centred Cubic (FCC) Lattice + Two Carbon atom Motif = Diamond Cubic Crystal
(0,0,0) & (¼, ¼, ¼)

Unit Cell of DC

Four fold rotation axis of cube is lost, but 3 fold of cube remains intact
 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 Miller

(1801 – 1880)
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

used for both lattice and [001]
crystal [011]
[101]

[010]

[110]
¯
[110]
[100]
 Miller Indices of Directions
1. Choose a point on the direction as the origin
z
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, b and c

x 1a+0b+0c 1, 0, 0
4. Reduce the coordinates to smallest integers 1, 0, 0
5. Put in square brackets [100]

Note that we should use separator only when one of them is in double digits
 z
All parallel directions pointing in same
direction will have the same Miller indices

y
This is just a translation of origin: The Miller
indices remain the same
x [100]
Miller Indices of Directions (contd.)

z
OA=1/2 a + 1/2 b + 1 c
Q z
A 1/2, 1/2, 1
[1 1 2]
y

y PQ = -1 a -1 b + 1 c
O
-1, -1, 1
x P __
[111]
x

-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

Take an example of Cubic-F, face diagonals

All the equivalent directions can be represented by <u v w>

Miller indices of a family of symmetry related directions

= [uvw] and all other directions related to [uvw] by the

symmetry of the crystal

Cubic Tetragonal
[001]

[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 cubic

Index
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 plane is represented as
(h k l)
• 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 parameters 1 1 1

O
y 3. Take reciprocal 111

x 4. Convert to smallest integers in the same ratio 1 1 1

Octahedral plane
5. Enclose in parenthesis (111)

Again note that there is no separator

 Miller Indices for planes (contd.)
Plane ABCD OCBE
origin O O*
z z
intercepts 1∞ ∞ 1 -1 ∞
E
reciprocals 100 1 -1 0

A _
B Miller Indices (1 0 0) (1 1 0)
O*
O
y
Zero represents Bar
D that the plane is represents a
C parallel to the negative
x x corresponding intercept
axis
Crystallographically equivalent planes: Family of planes

All members physically identical but not parallel to one another

Planes 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)

Left and right faces: (010)
Top and bottom faces: (001)

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

Miller indices of a family of symmetry related planes
z Tetragonal
z
Cubic

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) Plane → (110)
Family → {100} → 6 Family → {110} → 6

Intercepts → 1 1 1
Plane → (111)
Family → {111} → 8
(Octahedral plane)
 Cubic Crystals
[111]

[hkl] ⊥ (hkl) C
(111)

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

 Interplanar Spacing for Cubic crystals

Interplanar spacing between

‘successive’ (hkl) planes passing dhkl
through the corners of the unit cell

O B
O

(100)
x
x
 Weiss Zone Law

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

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

True for Cubic

(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.u
k
 Question for thought?

How to identify the crystal structure, planes and directions?