Chap 3 (I)

BITS Pilani
Pilani Campus
Chemistry of Materials
Learning Objectives
• Describe the difference in atomic/molecular structure
between crystalline and non-crystalline materials
• Draw unit cells for face-centered cubic, body centered cubic,

and hexagonal close-packed crystal structures
• Derive the relationships between unit cell edge length and

atomic radius for face-centered cubic and body-centered
cubic crystal structures
2
BITSPilani, Pilani Campus
Crystal Structures
 Crystalline: atoms arrange in 3D long range order
 Polycrystalline: ordered arrangement in short

range (grain)
 Amorphous: no regular ordered arrangement of

atoms Glassy to rubbery transition above Tg
3
How to generate a crystal structure?
• Choose regular periodic array of points in space
• Atoms on each point, generate a crystal structure
• Points constitute a space lattice
• Group of atoms on these points are called basis/motif
Lattice + Basis = Crystal
4
Unit cells
• Small groups of atoms form a repetitive pattern.
• Parallelepipeds or prisms having three sets of parallel
faces; one is drawn within the aggregate of spheres
Hard sphere unit cell Reduced-sphere unit cell Aggregate of many atoms
5
Metallic crystal structures
Simple cubic structure (SC)
6
Face-Centered Cubic (FCC)
7
Body-Centered Cubic (BCC)
8
Hexagonal Close-Packed (HCP)
9
10
For metals, each atom has the same number of nearest-

neighbor or touching atoms, which is the coordination number
Atomic Packing Factor: is the sum of the sphere volumes of

all atoms within a unit cell (assuming the atomic hard-sphere
model) divided by the unit cell volume
11
Atomic Packing Factor
a2 + a2 = (4R)2
a = 2R2
Unit cell volume Vc = a3 = (2R2)3
= 16R32
Four atoms per FCC unit cell,
Total FCC atom volume Vs
12
13
14
15
Density computations
Copper has an atomic radius of 0.128 nm, an FCC crystal

structure, and an atomic weight of 63.5 g/mol. Compute its
theoretical density and compare the answer with its
measured density.
16
Crystal systems
Different combinations of sides (a, b, c)
Different combination of angles (, , )
• Seven different possible combinations of a, b, and c

17
Crystal systems
18
Crystal systems
19
Bravais Lattices
20
Bravais Lattices
There are 7 crystal systems (with 7 preferred unit cells).

Each of them can “can have” P, I, F, C type lattice (4 types)
Hence the “potential” number is (7  4) = 28
But 14 of these are only distinct
21
Bravais Lattices
Side-centred (C) in cubic
Simple Tetragonal lattice
22
Point coordinates
• Position of point in terms of its coordinates as fractional
multiples of the unit cell edge lengths (a, b, and c).
• Position of P in terms of the generalized coordinates, q, r,
and s (fractional length of a along the x, y and z axis)
Position of P using coordinates q r s with values that are
less than or equal to unity
• No punctuation
23
Point coordinates
For the unit cell shown locate the point having coordinates
¼1½
24
Point coordinates
For the unit cell shown locate the point having coordinates
¼1½
25
Point coordinates
26
Crystallographic directions
• A line between two points, or a vector
• Steps to determine the three directional indices:

• A vector of convenient length is positioned such that it
passes through the origin of the coordinate system
• Length of the vector projection on each of the three axes is
determined in terms a, b, and c
• Reduced to the smallest integer values
• Indices, not separated by commas, enclosed in square
brackets [uvw]

• Both positive and negative coordinates

• [111] component in -y direction.
• Changing the signs of all indices: antiparallel direction

  
[111] is directly opposite to [111]
28
29
Determine the indices for the direction shown in the figure.
Projections of this vector onto the x, y, and z axes are,

respectively, a/2 , b, and 0c, which become ½ 1, and 0 in
terms of the unit cell parameters [120]
30
Draw a direction within a cubic unit cell.
31
• For some crystal structures, several non-parallel directions
with different indices are crystallographically equivalent
  
• [100], [1 00], [010],[0 1 0], [001] and [00 1] are equivalent in
cubic crystals
• Equivalent directions: family, 100
• Directions in cubic crystals having the same indices without

 
regard to order or sign [123] and [213] are equivalent
• Tetragonal symmetry, [100] and [010] equivalent [100] and

[001] not
32
Equivalent directions
Angle bracket <110> that means all the combinations of

two 1’s and one 0
Magnitude should also be same.
Actually we will have 12

directions
Parallel directions we will
count only once.
So 6 directions in the
family. 33
Hexagonal Crystals
• Directions using four index system

given by [u v t w]
• a1, a2, and a3 axes in the basal

plane at 120
• z axis perpendicular

Hexagonal Crystals
three-index scheme four-index system.
‘n’ is a factor that may required to reduce indices into

smallest integers
Hexagonal Crystals
Convert [010]
u = -1/3, v = 2/3, t = -1/3, w = 0
n=3
 
[1 2 1 0]

Hexagonal Crystals
Reduced-scale coordinate system
• A grid in the basal plane

• sets of lines parallel to
each of the a1, a2, and a3
axes.
• z axis also into three equal
lengths (at trisection points
m and n).

Hexagonal Crystals
(a) Convert the [111] direction into the four-index
system for hexagonal crystals
u = 1/3, v = 1/3, t = -2/3, w = 1
n=3

[11 2 3]
(b) Draw this direction within a reduced-scale coordinate

system

Hexagonal Crystals
• parallelepiped with corners
o-A-r-B-C-D-E-s
• origin of the a1-a2-a3-z at o


• Draw [11 2 3] direction
• Projections along a1 a2 a3 z
axes a/3, a/3, -2a/3, c

Hexagonal Crystals
(c) Now draw the [111] direction

within a hexagonal unit cell that
utilizes a three-axis (a1, a2, z)
coordinate system.

Hexagonal Crystals

Question & Answer
z
[020]
2[010]
x
Question & Answer

z [212]
1
2[1 1]
2
Origin different
x
Question
What are the indices for the directions indicated by the two
vectors in the following sketch?
44
Answer
45
Answer
46
Question & Answer
Q. Determine indices for the directions
projections on the a1, a2, and z axes
1/2, 1, and 0
Smallest set of integers: 1, 2, and 0
means that u’ = 1, v’ = 2, w’= 0

[011 0]
47
Question & Answer
48
Question & Answer
projections on the a1, a2, and z axes
1, 1/2, and 1/2
Smallest set of integers: 2,1, and 1
means that u’ = 2, v’ = 1, w’= 1

[1011]
49
Crystallographic planes
• Plane indices are represented by Miller Indices
• Find the intercepts of plane
• Find Fractional intercepts
• Reciprocal of fractional intercepts are miller indices
• If the plane passes through origin, another parallel plane

must be constructed, or new origin must be established.

Equivalent planes

Determine the Miller indices for the plane
plane passes through the selected origin O, a new

origin must be chosen



Construct a (011) plane within a cubic unit cell
 -1 and 1
https://www.doitpoms.ac.uk/tlplib/miller_indices/lattice_draw.php
Crystallographic Planes
Equivalent planes
Planes of same family (100) and (200) are not equivalent,

though parallel.
Not only, parallel planes are equivalent but all with the
same family, provided the area is same.
With respect to rotational symmetry, they look identical.

• “family” of planes {100}

• cubic crystals, {111} family all the planes having indices
1,1,1
• Tetragonal {100} family (100), (Ī00), (010), and (0Ī0) but
not (001) and (00Ī)
• in cubic system, planes having the same indices,
irrespective of order and sign, are equivalent
 
• (1 2 3) (31 2) belong to {123}
56
Atomic Arrangements
(110) atomic planes for FCC crystal
57
Atomic Arrangements
(110) atomic planes for BCC crystal
58
• Plane indices are represented by Miller Indices
• Find the intercepts of plane
• Find Fractional intercepts
• Reciprocal of fractional intercepts are miller indices
• If the plane passes through origin, another parallel plane

must be constructed, or new origin must be established.

Equivalent planes

Determine the Miller indices for the plane
plane passes through the selected origin O, a new

origin must be chosen



Construct a (011) plane within a cubic unit cell
 -1 and 1
https://www.doitpoms.ac.uk/tlplib/miller_indices/lattice_draw.php
Equivalent planes
Planes of same family (100) and (200) are not equivalent,

though parallel.
Not only, parallel planes are equivalent but all with the
same family, provided the area is same.
With respect to rotational symmetry, they look identical.

• “family” of planes {100}

• cubic crystals, {111} family all the planes having indices
1,1,1
• Tetragonal {100} family (100), (Ī00), (010), and (0Ī0) but
not (001) and (00Ī)
• in cubic system, planes having the same indices,
irrespective of order and sign, are equivalent
 
• (1 2 3) (31 2) belong to {123}
65

Chap 3 (I)

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BITS Pilani

• Draw unit cells for face-centered cubic, body centered cubic,

• Derive the relationships between unit cell edge length and

 Crystalline: atoms arrange in 3D long range order

 Polycrystalline: ordered arrangement in short

 Amorphous: no regular ordered arrangement of

Lattice + Basis = Crystal

Face-Centered Cubic (FCC)

For metals, each atom has the same number of nearest-

Atomic Packing Factor: is the sum of the sphere volumes of

Copper has an atomic radius of 0.128 nm, an FCC crystal

• Seven different possible combinations of a, b, and c

There are 7 crystal systems (with 7 preferred unit cells).

Simple Tetragonal lattice

• Steps to determine the three directional indices:

BITSPilani, Pilani Campus

• Changing the signs of all indices: antiparallel direction

Projections of this vector onto the x, y, and z axes are,

• Equivalent directions: family, 100

• Directions in cubic crystals having the same indices without

• Tetragonal symmetry, [100] and [010] equivalent [100] and

Angle bracket <110> that means all the combinations of

Actually we will have 12

• Directions using four index system

• a1, a2, and a3 axes in the basal

BITSPilani, Pilani Campus

three-index scheme four-index system.

‘n’ is a factor that may required to reduce indices into

u = -1/3, v = 2/3, t = -1/3, w = 0

BITSPilani, Pilani Campus

• A grid in the basal plane

BITSPilani, Pilani Campus

u = 1/3, v = 1/3, t = -2/3, w = 1

(b) Draw this direction within a reduced-scale coordinate

BITSPilani, Pilani Campus

• origin of the a1-a2-a3-z at o

BITSPilani, Pilani Campus

(c) Now draw the [111] direction

BITSPilani, Pilani Campus

BITSPilani, Pilani Campus

• Plane indices are represented by Miller Indices

• Find the intercepts of plane

• Find Fractional intercepts

• Reciprocal of fractional intercepts are miller indices

• If the plane passes through origin, another parallel plane

BITSPilani, Pilani Campus

BITSPilani, Pilani Campus

Determine the Miller indices for the plane

plane passes through the selected origin O, a new

BITSPilani, Pilani Campus

BITSPilani, Pilani Campus

Planes of same family (100) and (200) are not equivalent,

With respect to rotational symmetry, they look identical.

BITSPilani, Pilani Campus

• “family” of planes {100}

• Plane indices are represented by Miller Indices

• Find the intercepts of plane

• Find Fractional intercepts

• Reciprocal of fractional intercepts are miller indices

• If the plane passes through origin, another parallel plane

BITSPilani, Pilani Campus

BITSPilani, Pilani Campus