Chapter 3: Crystal Structures

Topics
• How do atoms assemble into solid structures?
(for now, focus on metals)

• How does the density of a material depend on

its structure?

• When do material properties vary with the

sample (i.e., part) orientation?

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Crystal Systems & Bravais Lattice System

 Crystal – a solid composed of atoms, ions or

molecules arranged in a pattern that is repeated in
three dimensions.

 Solid materials – classified according to the

regularity with which atoms or ions are arranged.

 Atomic arrangement – determine the solid materials

microstructure and properties.
Examples : ductility and strength
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 Materials and Packing
Crystalline materials...
• atoms pack in periodic, 3D arrays
• Examples: -metals
-many ceramics crystalline SiO2
-some polymers Adapted from Fig. 3.18(a),
Callister 6e.
Si Oxygen

Noncrystalline (Amorphous) materials...

• atoms have no periodic packing
• occurs for: -complex structures
-rapid cooling noncrystalline SiO2
-Polymer and a few Adapted from Fig. 3.18(b),
Callister 6e.
ceramics

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 Metallic Crystals
• tend to be densely packed.
• have several reasons for dense packing:
-Typically, only one element is present, so all atomic
radii are the same.
-Metallic bonding is not directional.
-Nearest neighbor distances tend to be small in
order to lower bond energy.
• have the simplest crystal structures: SC, FCC, BCC

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 Crystal System

Space
lattice

Figure 1 : Crystal Structure

Geometry of a
unit cell

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 Crystal System

Crystal structure – a regular three-dimensional

pattern of atoms or ions in space.

Space lattice – a three-dimensional array of points

coinciding with atom positions (or sphere centers).

Lattice point – atom position in the crystal lattice

Unit cell – small groups of atoms form a repetitive

pattern (Figure 1)

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 Metallic Crystal Structure

Most of the metallic materials - 3 types of crystal

structure :

 Face-centered cubic (FCC)

example : Fe, Cu, Al, Arg, Au

 Body-centered cubic (BCC)

example : Fe, Cr, W

 Hexagonal close-packed (HCP)

example: Mg, Ti, Zn, Cd.
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 Simple Cubic Structure (Sc)
• Rare due to poor packing
• Close-packed directions are cube edges.

a
R=0.5a

close-packed directions
contains 8 x 1/8 =
1 atom/unit cell
(Courtesy P.M. Anderson)

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 Atomic Packing Factor
Volume of atoms in unit cell*
APF =
Volume of unit cell
*assume hard spheres
• APF for a simple cubic structure = 0.52
volume
atoms atom
a 4
unit cell 1 (0.5a) 3
R=0.5a 3
APF =
close-packed directions
a3 volume
contains 8 x 1/8 = unit cell
Adapted from Fig. 3.19,
1Callister
atom/unit
6e. cell

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Face Centered Cubic Structure (FCC)
• Close packed directions are face diagonals.
--Note: All atoms are identical; the face-centered atoms are shaded
differently only for ease of viewing.

(Courtesy P.M. Anderson)

Adapted from Fig. 3.1(a),
Callister 6e.

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Atomic Packing Factor: FCC
• APF for a body-centered cubic structure = 0.74

Close-packed directions:
length = 4R
= 2a

Unit cell c ontains:

6 x 1/2 + 8 x 1/8
= 4 atoms/unit cell

atoms volume
4
unit cell 4 ( 2a/4 ) 3
3 atom
APF =
volume
a3
unit cell
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Body Centered Cubic Structure
(BCC)
• Close packed directions are cube diagonals.
--Note: All atoms are identical; the center atom is shaded
differently only for ease of viewing.

Adapted from Fig. 3.2,

(Courtesy P.M. Anderson)
Callister 6e.

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 Atomic Packing Factor: BCC
• APF for a body-centered cubic structure = 0.68

Close-packed directions:
length = 4R
= 3a
Unit cell c ontains:
1 + 8 x 1/8
R = 2 atoms/unit cell
a
Adapted from
Fig. 3.2,
Callister 6e.
atoms volume
4
unit cell 2 ( 3a/4 ) 3
3 atom
APF =
volume
a3
unit cell
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Materials Science 14
 Theoretical Density, 

# atoms/unit cell Atomic weight (g/mol)

 nA
Volume/unit cell Vc N A Avogadro's number
(cm 3 /unit cell) (6.023 x 10 23 atoms/mol)

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 Theoretical Density, 

• crystal structure = FCC: 4 atoms/unit cell

• atomic weight = 63.55 g/mol
• atomic radius R = 0.128 nm (1 nm = 10-7 cm)

Vc = a 3 ; For FCC, a = 4R/ 2 ; Vc = 4.75 x 10 -23 cm 3

Result: theoretical Cu = 8.89 g/cm 3

Compare to actual: Cu = 8.94 g/cm 3

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Crystallographic Planes And Directions

 Deformation in metal such as forging, drawing etc.

– moves according to certain planes and directions
in the crystal structure.

Example : Ferum (Fe) – Magnetic effect is strong in

[100] direction compare to [111] direction.

 Miller Indices – used to explain the planes and

directions position in crystal.

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  Atomic position in cubic
unit cell

Atomic position in BCC unit

cell 

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 Crystallographic Directions
A line or vector between 2(two) points.

Steps in determination of the three directional indices :

1. A vector of convenient length is positioned such that it passes
through the origin of the coordinate system. Any vector may be
translated throughout the crystal lattice without alteration, if
parallelism is maintained.
2. The length of the vector projection on each of the three axes is
determined; they are measured in terms of the unit cell
dimensions a, b and c.
3. These three numbers are multiplied or divided by a common
factor to reduce them to the smallest integer values.
4. The three direction indices are enclosed by square brackets
 
with no separating commas, thus : [ ].
uvw → +ve
   
u v w
  → -ve
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  111 Z
110 Z

0 Y
0 Y

X
X

 221  201
Z 0
1
2
1
2
0
Y

X
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  203
Z
122 Z

0 Y 1
2

Y
0
2
X 3 X

Z Z

102  201
0 y

1 0
Y
x 2
1
2 X

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 Problems
Determine the directions from the indices direction given
below.

Solution :

(a )[110]
(b)[212]
y
(c)[661]
(d )[121]
x

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 CRYSTALLOGRAPHIC PLANES
 The reciprocals of the fractional intercepts (with fractions cleared)
which the plane makes with the crystallographic x, y and z axes of
the three nonparallel edges of the cubic unit cell.

 Procedure for determining the Miller indices for a cubic crystal plane
is as follows :
1. Choose the plane that does not pass through the origin at
(0,0,0).
2. Determine the intercepts of the plane in terms of the
crystallograhic x, y and z axes for a unit cube. These
intercepts may be fractions.
3. Form the reciprocals of these intercepts. A plane that
parallel an axis may be considered to have an infinite
intercept, and therefore, a zero index.
4. If necessary, these three numbers are changed to the set of
smallest integers by multiplication or division by a common factor.
5. Finally, the integer indices, not separated by commas, are
enclosed with parentheses, thus : (hkl)

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 PLANES OF A FAMILY – sets of equivalent lattice
planes are related by the symmetry of the crystal system.

{100}  100 ,  010 ,  001

An important relationships for the cubic system (only)

→ the direction indices of a direction perpendicular
to a crystal plane are the same as the Miller indices
of that plane.
Example : the [100] direction is
perpendicular to the (100) crystal plane.

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 Z

(1 0 1) Notes :

= (___)

Y
= (0__)
= (_0_)
= (__0)
X
z

(111)

x
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 Problems
Draw the following crystallographic planes in cubic unit cells :
z
(a)(101) (a)
(b)(110 )
y
(c)(221)
(d )(234) z

(b)
y

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X-rays to Confirm Crystal Structure
• Incoming X-rays diffract from crystal planes.
de
1 ” te ct
“ or
in -ray
co s ys
X
reflections must
m r- a ”
“2
be in phase to
in X
g detect signal
“1 ng
” 
extra
oi
“2

distance tg
 ou 
”

travelled
by wave “2” spacing
d between
planes

• Measurement of: x-ray

intensity d=n /2sin c
Critical angles, c,
(from
for X-rays provide detector)
atomic spacing, d. 
c 20
 Scanning Tunneling Microscopy

• Atoms can be arranged and imaged!

Photos produced from the
work of C.P. Lutz,
Zeppenfeld, and D.M.
Eigler. Reprinted with
permission from
International Business
Machines Corporation,
copyright 1995.

Carbon monoxide Iron atoms arranged on

molecules arranged on a a copper (111) surface.
platinum (111) surface. These Kanji characters
represent the word
“atom”.

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 SUMMARY

• Atoms may assemble into crystalline or

amorphous structures.
• We can predict the density of a material,
provided we know the atomic weight, atomic
radius, and crystal geometry (e.g., FCC,
BCC, HCP).
• Material properties generally vary with single
crystal orientation (i.e., they are anisotropic),
but properties are generally non-directional
(i.e., they are isotropic) in polycrystals with
randomly oriented grains.

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