2

Crystal Structures
Learning Objectives
Distinguish between crystal structure and crystal
2

system

Relationship between atomic radius (R) and lattice
parameter (a)

Calculate Atomic Packing Factor (APF) and Volume
density (ρ)

Determine Indices for ‘Directions’ and ‘Planes’ in a
crystal structure.

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Chapter Outline Crystalline & Amorphous

Materials are either:

Space lattice, crystal structures and crystal
1. Crystalline
systems 2. Non-crystalline – Amorphous

Atomic Packing Factor (APC), Coordination
number (CN) & Volume Density What is crystalline material?

Crystal Planes and Directions

Crystalline solid must have an ordered arrangement
of atoms (occupy specific or predictable positions in
a 3D array).

Crystalline materials include metals, many ceramics
and some polymers

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Crystalline & Amorphous Crystalline & Amorphous

In an amorphous solid atoms do not possess well-
defined arrangement (atoms have no periodic
packing)

Amorphous structures form in complex structures,

polymers, and rapidly cooled materials.

Atomic arrangements in (a) amorphous siliconLearning™ and (b) crystalline

(c) 2003 Brooks/Cole Publishing / Thomson

silicon. Note the variation in the inter-atomic distance for amorphous

silicon.

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1
Space Lattice & Unit Cell
Why do we need to know the crystal structure?

Crystal structure of a material affects its mechanical

properties (strength, toughness, ductility)

Understanding crystal structures is essential in

understanding the crystalline materials.

(c) 2003 Brooks/Cole Publishing / Thomson Learning™

Classification of materials based on the type of atomic order.

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Space Lattice & Unit Cell Space Lattice & Unit Cell

Lattice - A collection of points that divide space into
A crystal is described as consisting of two parts:
smaller equally sized segments.

Basis - A group of atoms associated with a lattice point.
The lattice: a 3-D array of points in space. Each

Unit cell - A subdivision of the lattice that still retains the point must have identical surroundings.
overall characteristics of the entire lattice.

Atomic radius - The apparent radius of an atom, typically
The basis (motif): the identical group of atoms which
calculated from the dimensions of the unit cell, using surround each point in the lattice (repeated by
close-packed directions (depends upon coordination symmetry) to construct the crystal.
number).

Packing factor - The fraction of space in a unit cell
occupied by atoms.

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Space Lattice & Unit Cell Space Lattice & Unit Cell

Unit cell
Lattice point

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2
 Crystal Systems and Bravais
Lattices

There are 14
Bravais lattices
grouped into 7
crystal systems
(7 types of unit
cells)

(c) 2003 Brooks/Cole Publishing / Thomson Learning™

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Lattice Parameters

(c) 2003 Brooks/Cole Publishing / Thomson Learning™

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Principals Metallic Crystal Principals Metallic Crystal

Structures Structures

Most important engineering metals have one of the
following crystal structures:

BCC - body centered cubic

FCC - face centered cubic

HCP – hexagonal close packed

BCC Crystal Structure FCC Crystal Structure

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3
Principals Metallic Crystal
Structures Number of Atoms/ Unit Cell
Number of atoms in a BCC unit cell
HCP Crystal Structure
Each corner atom contributes as
1/8

There are 8 corner atoms/ BCC

unit cell

• There is 1 atom in the centre

(non shared)

1
6 atoms/ unit cell 2 atoms/ unit cell
number of atoms = × 8 + 1 × 1 = 2 atoms / unit cell
8
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Relationship between Atomic Radius and

Number of Atoms/ Unit Cell Lattice Parameter
Number of atoms in a FCC unit cell Determine the relationship between the atomic radius and the

Each corner atom contributes lattice parameter in SC, BCC, and FCC structures when one atom
as 1/8 is located at each lattice point.

There are 8 corner atoms/
BCC unit cell

• Each face atom contributes

as ½
• There are 6 face atoms

(c) 2003 Brooks/Cole Publishing / Thomson

1 1
Learning™
4r 4r
number of atoms = × 8 + 6 × = 4 atoms / unit cell a = 2r a= a=
8 2 3 2
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Atomic Packing Factor Atomic Packing Factor (APF) for BCC

2
The atomic packing factor (APF) is defined as the ratio of atoms/unit
4 
the volume of atoms in the unit cell to the volume of the cell V
atoms = 2 πR 3 
2a 3 
unit cell
Vol. of atoms in unit cell a 2 + ( 2a ) 2 = ( 4 R ) 2
APF =
4R
Vol. of unit cell a=
3
a 4R
APF Depends on: 4 R 3 64 R 3
Vunit _ cell = a 3 = ( ) =
3 3 3
• Crystal structure. 8 3
 πR 
• How “close” packed the atoms are. APF =
Vatoms
=
3  = 3π = 0.68
Vunit _ cell 64 R 3 8
3 3
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4
 Atomic Packing Factor (APF) for FCC
Coordination Number (CN) for SC
2 2R
• CN is the number of nearest
2R neighbor atoms

2 2R • It indicates how efficient atoms are

packed together
a 4R
• Higher CN means a more efficient
structure in forming bonds to the
4  largest number of neighboring atoms
Vatoms = 4 πR 3 
3 
a Vunit _ cell = a 3 = (2 2 R ) 3 = 16 2 R 3
 16 3 
 πR 
=  = π = 0.74
Vatoms 3
APF = For simple cubic: CN = 6
Vunit _ cell 16 2 R 3 3 2
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Coordination Number for BCC Coordination Number for FCC

2 3 2 2R
6
2R 9 10
1 4 5
2 2R 2 3
1 4
7
12 11
6 7 8

Total 8 nearest neighbor atoms

5 8 Coordination number = 8
Total 12 nearest neighbor atoms
Coordination number = 12

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Theoretical Density, ρ Theoretical Density, ρ

Example:
The theoretical density of a material is given by: Determine the density of BCC iron, which has a lattice parameter of
0.2866 nm.
# atoms/unit cell Atomic weight (g/mol) Solution:

ρ= nA Atoms/cell = 2, a = 0.2866 nm = 2.866 × 10-8 cm

Volume/unit cell Vc N A Avogadro's number

Atomic mass = 55.847 g/mol
3
(cm 3 /unit cell) (6.023 x 10 23 atoms/mol) Volume of unit cell = a = (2.866 × 10-8 cm)3 = 23.54 × 10-24 cm3/cell
Avogadro’s number NA = 6.02 × 1023 atoms/mol

(2)(55.847) Compare this with:

ρ= = 7.882 g / cm3 ρFe = 7.87 g/cm3
( 23.54 ×10 −24 )(6.02 × 1023 )
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5
 Atom Positions in Cubic Unit Cell
Miller Indices of Directions
• Cartesian coordinate system is used to locate atoms. To determine the Miller indices of a direction (define a vector)
• In a cubic unit cell

y axis is the direction to the right. 1. Determine coordinates of points of direction end and origin
2. Subtract coordinates of point of origin from the point of end

x axis is the direction coming out of the paper. 3. Enclose in square brackets: [u v w] where u, v, and w are integers

z axis is the direction towards top. along unit vectors a, b, c respectively

Negative directions are to the opposite of positive directions 4. Multiply or divide by a common factor to reduce the lengths to the
smallest integer values.
5. Enclose in square brackets: [u v w] where u, v, and w are integers
along x, y and z.

In any of the 3 directions, there are positive and negative directions

Example: [ 110 ]

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Example:
Determine the Miller indices of directions A, B, and C
Miller Indices of Directions
Direction A
1. Two points are 1, 0, 0, and 0, 0, 0 • A direction and its negative are not identical
2. 1, 0, 0, -0, 0, 0 = 1, 0, 0 • A direction and its multiple are identical
3. No fractions to clear or integers to reduce
4. [100] • All equivalent directions are represented by a set of Miller indices
Direction B in < >
[001]
1. Two points are 1, 1, 1 and 0, 0, 0
All directions belong to
2. 1, 1, 1, -0, 0, 0 = 1, 1, 1
<100>
3. No fractions to clear or integers to reduce
4. [111] _
Direction C [100]
1. Two points are 0, 0, 1 and 1/2, 1, 0
2. 0, 0, 1 -1/2, 1, 0 = -1/2, -1, 1− −
3. 2(-1/2, -1, 1) = -1, -2, 2 = [ 1 2 2] _
[010] [ 0_ 1 0 ]
(c) 2003 Brooks/Cole Publishing /

[100] [001]
Thomson Learning™

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Miller Indices of Directions Miller Indices of Directions

a3 How to draw a direction? a3
Example:
1. Select origin
• Draw the direction [110]
2. Determine length of vector
projection in each of the 3 axes in 1. We select the origin at 0,0,0
units (or fractions) of a1, a2, and a3.
0, 0, 0 2. The lengths of vector projection in x,
a2 3. Multiply or divide by a common a2
y, z axes are: 1, 1, 0
a1 factor to reduce the lengths to the a1
smallest integer values. 1, 1, 0
3. Since the lengths are integers, no
fraction to clear
4. Enclose in square brackets: [u v w]
where: u, v, and w are integers 4. The direction is [110]
along a1, a2, and a3

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6
 Miller Indices of Planes Miller Indices of Planes
Example
Why do we need to draw planes?
Indexing the (111) plane
a3
• Metal deform along planes of atoms that are most tightly
packed together 1. Intercepts: 1, 1, 1
• Therefore it is important to identify these planes in a crystal
• This is done by labeling each face (plane) by its Miller Indices 2. Reciprocals: 1/1, 1/1, 1/1
3. Clear fractions: 1, 1, 1
To find the Miller indices of a plane (Cubic Structures)
4. Miller indices: (111)
1. Find its intercept with the a1, a2, and a3 axes a2
2. Take the reciprocals of these intercepts
3. Reduce all fractions to the lowest denominators a1
4. Enclose the 3 numbers in round ( ) to represent the specific
plane

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Miller Indices of Planes Miller Indices of Planes

All equivalent planes are represented by a set of Miller indices in { }
Zone axis and zone law
 For example: the faces of the cube belong to the family of {100}
planes which contains 6 planes: (100), (010), (001), (-100), (0-10), Any two non-parallel planes will intersect in a line
(00-1) In a crystal, a plane (h1k1l1) will intersect the plane (h2k2l2) along a line
with direction [uvw] where:

u = k 1l2 - k 2l1
v = l1h2- l2h1
w = h1k2 - h2k1

[uvw] is known as the “zone axis” of the two planes

(100) (110) (111)

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Miller Indices of Planes Miller Indices of Planes

Zone axis and zone law
z
To remember these relationships, the following can be used

Zone axis h1 k1 l1 + h1 k1 l1
+ +
_ _ _
h2 k2 l2 + h2 k2 l2
u v w
-y y

The planes of a zone axis [uvw] (if the plane lies in the zone axis) must
x satisfy the “Weiss Zone Law”

Zone axis hu + kv + lw = 0

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7
 Crystallographic Planes in HCP Crystallographic Planes in HCP
 Directions in HCP unit cells are denoted with either the 3-axis or 4- Directions in the 4-axis system
axis system
• To determine the Miller indices for a
With the 3-axis system, the procedure is the same as for the cubic direction in HCP unit cell [u v i w],
Miller indices explained above but ignoring the a3 axis
these vectors are translated parallel
to the 4 axes in the required
direction.
Directions in the 4-axis system
• We determine the “end” and “start”
coordinates.
• Symmetry about the c axis in the HCP unit cell makes a3 equivalent to
a1 and a2 • We must also maintain the “relation”
i = - (u + v)

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Crystallographic Planes in HCP Crystallographic Planes in HCP

Determine the Miller-Bravais indices for planes A and B Determine the Miller-Bravais indices for planes A and B
and directions C and D and directions C and D
Plane A Direction C
1. a1 = a2 = a3 = ∞ , c = 1 1. Two points are 0, 0, 1 and 1, 0, 0.
2. 1/a1 = 1/a2 = 1/a3 = 0, 1/c = 1 2. 0, 0, 1, -1, 0, 0 = -1, 0, 1
∞ to clear
3. No fractions 3. No fractions to clear or integers to
4. (0001) reduce.
4. [ 1 01]
Plane B
1. a1 = 1, a2 = 1, a3 = -1/2, c = 1 Direction D
2. 1/a1 = 1, 1/a2 = 1, 1/a3 = -2, 1/c = 1 1. Two points are 0, 1, 0 and 1, 0, 0.
3. No fractions to clear 2. 0, 1, 0, -1, 0, 0 = -1, 1, 0
4. (1121) (c) 2003 Brooks/Cole Publishing /
Thomson Learning™
3. No fractions to clear or integers to reduce. (c) 2003 Brooks/Cole Publishing /
Thomson Learning™
4. [ 1 10]
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Conversion from 3-axis to 4-axis for Directions

Crystallographic Planes in HCP Direction C
Conversion from 3-axis to 4-axis for Directions Convert [ 1 01] into 4-axis direction
n
(2u'−v') = n  2 ∗1− 0  = n (2)
− −
u=
Direction C 3 3  3
n
(2v'−u') = n  2 ∗ 0 − 1 = n 1
− −
Convert [ 1 01] into 4-axis direction v=
[u’v’w’] [uvtw] 3 3  3 
− 
u=
n
(2u'−v') n t = −(u + v ) = −1+ 0  = 1
3
v= (2v'−u')  
(c) 2003 Brooks/Cole Publishing /
Thomson Learning™
3 w = nw'
t = −(u + v) w = nw' If n = 3, then
u = -2, v = -1, t = 1, w = 3 _ _ 
[ 1 01] = 2 113
 
(c) 2003 Brooks/Cole Publishing /
Thomson Learning™

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