Chapter 3: Fundamental of

Crystallography

Dr. Usman Saeed

Chemical & materials Engineering Department
King Abdul Aziz University, Jeddah
KSA
ISSUES TO ADDRESS...

• How do atoms assemble into solid structures?

• What is the difference in atomic arrangement

between crystalline and noncrystalline solids?
• When do material properties vary with the sample
(i.e., part) orientation?

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 Definitions
• Hard sphere model: atoms
denoted by hard, touching
spheres having well defined
diameter
• Atoms situated in a repeating 3D
periodic array over large atomic
distances
• Lattice: 3D array of regularly
spaced points coinciding with
atom positions
• Unit cell: basic building block unit
that repeats in space to create
the crystal structure
• Unit cell is chosen to represent
the symmetry of crystal structure
• Defines the crystal structure by
virtue of its geometry and the
atom position
 https://www.youtube.com/watch?v=KNgRBqj9FS8

Space lattice: array of points showing how particles

(atoms, ions or molecules) are arranged at different
sites in three dimensional spaces 4
Question

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Materials and Packing
Crystalline materials...
• atoms pack in periodic, 3D arrays
• typical of: -metals
-many ceramics
-some polymers crystalline SiO2
Adapted from Fig. 3.23(a),
Callister & Rethwisch 8e.

Si Oxygen
Noncrystalline materials...
• atoms have no periodic packing
• occurs for: -complex structures
-rapid cooling
"Amorphous" = Noncrystalline noncrystalline SiO2
Adapted from Fig. 3.23(b),
Callister & Rethwisch 8e.

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Energy and Packing
• Non dense, random packing Energy

typical neighbor
bond length

typical neighbor r
bond energy

• Dense, ordered packing Energy

typical neighbor
bond length

typical neighbor r
bond energy

Dense, ordered packed structures tend to have

lower energies
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Crystal Systems

Unit cell: smallest repetitive volume which

contains the complete lattice pattern of a crystal

7 crystal systems

Lattice Parameters:
a, b & c are the lattice constants
,  &  are the angles

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 Crystal Structure
Lattice Parameter Relationships and Unit Cell Geometries for the
Seven Crystal Systems

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Hexagonal Crystal System
Point Coordinates
Position of any point located within a unit cell specified in terms of its
coordinates

q, r, and s coordinates of point P within the

unit cell

qa= lattice position referenced to x axis

rb= lattice position referenced to y axis

sc= lattice position referenced to z axis

q,r & s are the coordinate indices unit

cell edge length
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Example Problem

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 Example Problem
Specify coordinate indices for all numbered for points of
the unit cell

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15
Question

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Question
 Crystallographic Directions
Line directed b/w two points (Vector)
z
Algorithm
1. Vector repositioned (if necessary) to pass
through origin.
2. Read off projections in terms of unit cell
dimensions a, b, and c
y 3. Adjust to smallest integer values
4. Enclose in square brackets, no commas
x [uvw]
ex: 1, 0, ½ => 2, 0, 1 => [ 201 ]
-1, 1, 1 => [ 111 ] where overbar represents a
negative index

Families of directions <uvw>

Ex: 100= [100], [010], [001], [100], [010], [001]
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Common Directions
Example Problem
Example Problem
Draw a [110] direction within a cubic unit cell
 Crystallographic Planes
‘Planes of atoms' with some regular structure or array passing through the
lattice points specified by Miller indices (hkl)

•If none of the indices is

zero, e.g. (111) all
intersection will pass
through unit cell faces
All parallel planes
have same indices

•If one of the •If two of the

indices is zero h, k, l are zero
e.g. (110), the e.g. (001) , the
plane will be plane will
parallelogram, parallel to one
having two of the unit cell
sides coincides face
with opposing
unit cell edges 23
Crystallographic Planes
 Miller Indices:

Algorithm
1.Read off the points at which plane intercepts the x, y
and z axis in terms of no. of lattice parameter
2.Take reciprocals of intercepts
3.Clear fraction and Reduce to smallest integer values
4.Enclose in parentheses, no commas i.e
(hkl) Negative sign represented with bar sign over it.

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Crystallographic Planes
z
example a b c
1. Intercepts 1 1  c
2. Reciprocals 1/1 1/1 1/
1 1 0
3. Reduction 1 1 0 y
a b
4. Miller Indices (110)
x
z
example a b c
1. Intercepts 1/2   c
2. Reciprocals 1/½ 1/ 1/
2 0 0
3. Reduction 2 0 0
y
4. Miller Indices (200) a b
x
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 Crystallographic Planes
z
example a b c c
1. Intercepts 1/2 1 3/4 
2. Reciprocals 1/½ 1/1 1/¾
2 1 4/3  y

3. Reduction 6 3 4 a b

4. Miller Indices (634) x

Family of Planes {hkl}

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

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Example problem
Example problem
Construct a (011) plane within a cubic unit cell
Examples

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Question

000 for plane A

000

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000 for plane B

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A plane (000)

B plane (000)

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Crystals as Building Blocks
• Some engineering applications require single crystals:
-- diamond single -- turbine blades
crystals for abrasives Fig. 8.33(c), Callister &
Rethwisch 8e. (Fig. 8.33(c)
(Courtesy Martin Deakins,
courtesy of Pratt and
GE Superabrasives,
Whitney).
Worthington, OH. Used with
permission.)

• Properties of crystalline materials

often related to crystal structure.
-- Ex: Quartz fractures more easily
along some crystal planes than
others.
(Courtesy P.M. Anderson)

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Polycrystals
• Most engineering materials are polycrystals.
Anisotropic

Adapted from Fig. K, color

inset pages of Callister 5e.
(Fig. K is courtesy of Paul
E. Danielson, Teledyne
Wah Chang Albany)

1 mm

•• Each "grain" is a single crystal. Isotropic

• If grains are randomly oriented,
overall component properties are not directional.
• Grain sizes typically range from 1 nm to 2 cm
(i.e., from a few to millions of atomic layers).
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Single vs Polycrystals
• Single Crystals
-Properties vary with
direction: anisotropic.
-Example: the modulus
of elasticity (E) in BCC iron:
E (edge) = 125 GPa
• Polycrystals
-Properties may/may not
vary with direction.
-If grains are randomly
oriented: isotropic.
(Epoly iron = 210 GPa)
-If grains are textured,
anisotropic.
E (diagonal) = 273 GPa
Data from Table 3.3,
Callister & Rethwisch
8e. (Source of data is
R.W. Hertzberg,
Deformation and
Fracture Mechanics of
Engineering Materials,
3rd ed., John Wiley and
Sons, 1989.)
200 mm Adapted from Fig.
4.14(b), Callister &
Rethwisch 8e.
(Fig. 4.14(b) is courtesy
of L.C. Smith and C.
Brady, the National
Bureau of Standards,
Washington, DC [now
the National Institute of
Standards and
Technology,
Gaithersburg, MD].)
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36
Questions for Practice
Questions for Practice
Questions for Practice