3 Crystal and Amorphous Structure New With Problems 11.9.15

CHAPTER 3: CRYSTAL STRUCTURES &
PROPERTIES
ISSUES TO ADDRESS...
• 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?
Dr.S.Karthiyayini, Professor, BITS Pilani,

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Fundamental Concepts
• Solid materials are classified according to the regularity
with which atoms or ions are arranged with respect to
one another
• A crystalline material is one in which atoms are situated
in a repeating or periodic array over large atomic
distances,
ie. Long range order exists, such that upon
solidification, the atoms will position themselves in
a repetitive 3D pattern, each atom being bonded to
the nearest neighbor atoms.
• For those that do not crystallize, long range atomic order
is absent, and they are called non crystalline amorphous
(without form) materials.

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Some definitions
• A solid assembly of atoms, regularly arranged in the
three dimensions of space, is called Crystal.
• If we join up the centers of the atoms of a crystal
we will construct a space lattice and the smallest
volume of this space lattice which properly
represents positions of atoms w.r.t each other is
known as Unit cell.

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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.
We will look at three such structures...

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Lattice parameters
a, b, c are the edge lengths

, ,  art the interaxial angles
Crystal System
Number of
Name Conditions
Bravais lattices
abc
Triclinic 1

abc
Monoclinic 2
 =  = 90°  
abc
Orthorhombic 4
 =  =  = 90°
a=bc
Tetragonal 2
 =  =  = 90°
a=b=c
Cubic 3
 =  =  = 90°
a=b=c
Trigonal 1
 =  =  < 120°  90°
a=bc
Hexagonal 1
 =  = 90° ,  = 120°
CRYSTAL SYSTEMS

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Crystal Structure
• BCC (Tungsten, Vanadium etc.)
• FCC (Gold, Aluminum etc.)
• HCP (Zinc, Titanium etc.)

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(b) Body (c) Face Centered
(a) Simple cubic (P)
Centered Cubic Cubic (FCC; F)
(BCC; I)

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a a a
a
a a
c a c
•(a) FCC (b) BCC (c) HCP

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CHARACTERISTICS OF CRYSTAL STRUCTURE
• Atomic Packing Factor • Coordination number It

It is defined as is defined as the same
number of nearest –
neighbor or touching
atoms.
Total Volume of atoms in unit cell (VS)*

APF =
Volume of unit cell (VC)
*assume hard spheres

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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.
• Coordination # = 8
Adapted from Fig. 3.2,

Callister 6e.
(Courtesy P.M. Anderson) 7

BCC (Contd..)
Number of atoms in unit cell
• It shares one atom in

its corner (see fig.)
• It has one atom at its
centre.
Unit cell contains: 1 + 8 x 1/8 = 2 atoms/unit cell

Body Centered Cubic Structure (BCC)
• Atoms touch each other along cube diagonals.
All atoms are identical.
ex: Cr, W, Fe (), Tantalum, Molybdenum
2 atoms/unit cell: 1 center + 8 corners x 1/8
15
Atomic Packing Factor: BCC
• APF for a body-centered cubic structure = 0.68
3a
2a
Close-packed directions:
R
a length = 4R = 3a
atoms
4 volume
unit cell 2 p ( 3 a/4 ) 3
3 atom
APF = = 0.68
volume
a3
unit cell
16
= 0.68

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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.
Adapted from Fig. 3.1(a),

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

9
FCC (Contd..)
• It shares 8 atoms in its corner

(see fig.)
• It has one atom at the centre of
its face (6).Every face of such
cube is shared by two such
cubes.
• Number of atoms in unit cell =
6 1
 8  4
2 8
6 faces and half the contribution of
atom on each face. And 8 corner
atoms with one eighth
contribution
Face Centered Cubic Structure (FCC)
• Atoms touch each other along face diagonals.
--Note: All atoms are identical; the face-centered atoms are

shaded differently only for ease of viewing.
ex: Al, Cu, Au, Pb, Ni, Pt, Ag
4 atoms/unit cell: 6 face x 1/2 + 8 corners x 1/8
21
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Atomic Packing Factor: FCC
• APF for a face-centered cubic structure = 0.74
maximum achievable APF
Close-packed directions:
length = 4R = 2a
2a
Unit cell contains:

6 x 1/2 + 8 x 1/8
a = 4 atoms/unit cell
atoms
4 volume
unit cell 4 p ( 2 a/4 ) 3
atom
3
APF =
volume = 0.74
a3
unit cell
23
SIMPLE CUBIC STRUCTURE
• Close-packed directions are cube edges.

5
Cubic Structure (Contd..)
• Atomic radius = R=0.5a (see

fig.)
• Shares one atom at each
corner (see fig.). Hence total
number of atoms in a simple
cubic structure =
1
8 1
8
Cubic Structure (Contd..)
Atomic Packing Factor
• APF = Total volume of the

no of atoms/total vol of the
unit cell
APF= 1x (4/3)πr3 /a3

• Now r= a/2
• APF= (πa3 /6)/a3
• APF = π/6 = 0.52
• Ie 52% of the volume is
occupied by atoms.

Callister 6e. 6
BCC – Atomic Packing Factor
(i) Atomic radius of BCC structure
• Length of diagonal =4r
a2  a2  a2  a 3
a 3
r
R
4
a
BCC (Contd..)
ATOMIC PACKING FACTOR
• BCC has two
atoms/unit cell
• Volume of 2 atoms=
4 3 pa 3 3
2  pr 
3 8
Adapted from
• APF =
Fig. 3.2,
Callister 6e. R pa 3 3
a
8 p 3
  0.68
a3 8
8
FCC – Atomic Packing Factor
(i) Atomic radius of FCC Structure
• Length of diagonal =4r

=
a2  a2  a 2
a 2
r
4
a
FCC (Contd..)
ATOMIC PACKING FACTOR
• FCC has 4 atoms/unit cell.

• Volume of unit cell =
4 3 pa 3 2
4  pr 
• 3 6
pa 3 2
a • APF=
6  0.74
3
a
FCC STACKING SEQUENCE
• FCC Unit Cell
• ABCABC... Stacking Sequence

• 2D Projection
A
B B
C
A
A sites B B B
C C
B sites B B
C sites
HEXAGONAL CLOSE-PACKED
STRUCTURE (HCP)
• ABAB... Stacking Sequence
• 3D Projection • 2D Projection
A sites
B sites
A sites
Callister 6e.
• APF = 0.74
12
Close packed crystals
A plane
B plane
C plane
A plane
…ABCABCABC… packing
…ABABAB… packing
[Face Centered Cubic (FCC)]
[Hexagonal Close Packing (HCP)]
COMPARISON OF CRYSTAL STRUCTURES
Crystal structure coordination # packing factor close
packed directions
• Simple Cubic (SC) 6 0.52 cube edges
• Body Centered Cubic (BCC) 8 0.68 body

diagonal
• Face Centered Cubic (FCC) 12 0.74 face

diagonal
• Hexagonal Close Pack (HCP) 12 0.74 hexagonal

side

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THEORETICAL DENSITY, 
Example: Copper
Data from Table inside front cover of Callister:
• crystal structure = FCC: 4 atoms/unit cell
• atomic weight = 63.55 g/mol (1 amu = 1 g/mol)
• atomic radius R = 0.128 nm (1 nm = 10-7 cm)
Result: theoretical Cu = 8.89 g/cm3

Compare to actual: Cu = 8.94 g/cm3
14
Theoretical Density, 
• Ex: Cr (BCC)
A (atomic weight) = 52.00 g/mol
n = 2 atoms/unit cell
R = 0.125 nm
R
a a = 4R/ 3 = 0.2887 nm
atoms
g
unit cell 2 52.00
mol theoretical = 7.18 g/cm3
= actual = 7.19 g/cm3

a 3 6.022 x 1023
volume atoms
unit cell mol

Dr.S.Karthiyayini, Professor, BITS Pilani, 36
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Polymorphism and Allotropy
• Metals and crystals having more than one crystal
structure is called polymorphism.
• The condition of elemental solids having more
than one crystal structure is termed allotropy.
• The prevailing crystal structure depends on both
the temperature and the external pressure.
• A modification of density and other physical
properties accompanies a polymorphic
transformation.

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Polymorphism and Allotropy -
examples
• Carbon: graphite is the stable polymorph at
ambient conditions and diamond is formed
at extremely high pressures.
• Iron: pure iron has a BCC crystal structure
(ferrite) at room temperature and changes
to FCC crystal structure (austenite) at 912
degrees celsius.

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Polymorphism and Allotropy
Some materials can exist in more than one crystal structure, Called
polymorphism.
If material is an elemental solid: called allotropy.
Ex: of allotropy is
carbon:
can exist as
diamond, graphite,
amorphous carbon.
Pure, solid carbon occurs in three crystalline forms – diamond, graphite; and large,
hollow fullerenes. Two kinds of fullerenes are shown here: buckminsterfullerene
(buckyball) and carbon nanotube.
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(a) The unit cell shown in the problem belongs to the tetragonal
crystal system since a = b = 0.35 nm, c = 0.45 nm,
and  = β = γ = 90°.
(b)The crystal structure would be called body-centered tetragonal.
(c) As with BCC, n = 2 atoms/unit cell. Also, for this unit cell
  
8 2 23
VC = 3.5 x 10 cm 4.5 x 10 8 cm = 5.51 x 10 cm3/unit cell
nA
Thus,  =
VCNA
2 atoms/unit cell141 g/mol 

  
= = 8.50 g/cm3
5.51 x 10 -23 cm3 /unit cell 6.023 x 1023 atoms/mol
CRYSTALLOGRAPHIC POINTS, DIRECTIONS & PLANES
• In crystalline materials, often necessary to specify points, directions and
planes within unit cell and in crystal lattice
• Three numbers (or indices) used to designate points, directions (lines) or
planes, based on basic geometric notions
• The three indices are determined by placing the origin at one of the corners
of the unit cell, and the coordinate axes along the unit cell edges

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Crystallographic Points
Z
b
• Point coordinates
a
specify the position of
any point as fractional
P
qrs multiples of the unit
c
sc
cell edge lengths (in
qa
Y
terms of a,b,c)
rb
• Point coordinates for
X
the point P = qrs
Crystallographic Points - example
Z
0.46nm
0.48nm For the unit cell shown

in the figure locate the
point having
0.
40 coordinates
n
m
Y
1 1
4 1 2
X
Crystallographic Points - example
q = ¼, r = 1, s = ½
MN = qa
P = ¼ x 0.48 = 0.12nm
NO = rb
M 0.20nm
= 1x 0.46 = 0.46nm
O
N OP = sc
0.46nm = ½ x 0.40 = 0.20nm
Crystallographic Points - BCC
Find the point

6
9 coordinates for all
atom positions for a
7
8
BCC unit cell.
5
3
2
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CRYSTALLOGRAPHIC DIRECTIONS
• Defined as line between two points: a vector
• Steps for finding the 3 indices denoting a direction
– Determine the point positions of a beginning point (X1 Y1 Z1)
and a ending point (X2 Y2 Z2) for direction, in terms of unit cell
edges
– Calculate difference between ending and starting point
– Multiply the differences by a common constant to convert
them to the smallest possible integers u, v, w
– The three indices are not separated by commas and are
enclosed in square brackets: [u v w]
– If any of the indices is negative, a bar is placed in top of that
index

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CRYSTAL DIRECTIONS
• A crystallographic direction is defined as a line
between two points or a vector.
• It is a line joining the origin and a lattice point.
• Direction is denoted by enclosing the indices in

square brackets. For ex. [100]
• Direction in the negative direction is indicated in

the same way as done for Miller indices
CRYSTAL DIRECTIONS (Contd..)
• Crystal direction is
[110]
CRYSTAL DIRECTIONS (Contd..)
• Crystal direction is [111]

(1st Figure)
• The two directions are parallel to each

Other hence they will be same. For conveni
ence shift o to u and the arrowhead is
now at v.
Coordinates at u= [100]
Coordinates at v are= [010]

Thu s the direction is [010] - [100]
which is [⁻110]
Crystallographic Directions - Example
CRYSTALLOGRAPHIC PLANES
(MILLER INDICES)
• It is a method for describing the

faces of a crystal or the atomic
planes within a crystal or space
lattice.
• It is described in terms of
coordinates through which they
pass along x, y and z axes.
Miller Indices (Contd…)
Procedure for Miller indices
1. Find the intercepts x,y and z of the plane along the
three reference axes.
2. Express in terms of axial lengths of intercepts from the
origin.
3. Find the ratio of reciprocals.
4. Convert these reciprocals into whole numbers.
5. Enclose the numbers in parenthesis. For ex.
(111).
6. If the intercept is on –ve axes (say on x axes), its
miller indices is represented as (100)

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Miller Indices (Contd…)
1. Intercepts along x, y and z

directions are 1, 0 and 0
(Fig.1).
Axis X Y Z
  
Intercept 1  
2. Ratio of Reciprocals
(100) 1 1 1
 
1  
3. The Miller indices are (100)
4. The Miller indices for Fig. 2

(112) are (112)
Miller Indices - Example
(012) plane
Miller Indices (Contd..)
Features of Miller Indices
• Parallel planes have the same miller indices.
• Plane parallel to one of the co-ordinate axes
has an intercept of infinity.
• If miller indices of two planes have same ratio
(422 or 211) then planes are parallel to each
other.

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Equivalent planes and directions
• If spacing of atoms in each direction is same then the
directions are called equivalent directions and grouped
into a family.
eg. For cubic crystals [100], [010], [001], [100], [010],
[001] belong to <100> family.
• Also for cubic crystals [123] and [213] are equivalent.
• If the planes have the same atomic packing then they are
equivalent planes and are grouped into a family.
eg. In tetragonal crystals (100), (100), (010), (010) belong
to {100} family.
• For cubic systems (123) and (312) are equivalent.

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Equivalent planes

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Given miller indices how to sketch a plane?
1. Take the reciprocals of the miller indices.
2. Sketch the plane with intercepts of
reciprocals obtained.

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1. Plane has intercepts at

x=1, y=1 and z=∞.
2. Reciprocals of x,y and z
are
1 1 1
 
1 1 0
3. The miller indices are (110)
Example
• Draw the plane (0 1 3 )
Intercepts ∞,-1, - ⅓
Z

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LINEAR DENSITY
• Linear Density (LD) is the number of atoms
per unit length whose centres lie on the
direction vector for a specific crystallographic
directions.
No. of atoms centered on a direction vector

LD =
Length of the direction vector

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LINEAR DENSITY - EXAMPLE
2atoms 1
LD  
4R 2R
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LINEAR DENSITY - EXAMPLE
2atoms 1
LD  
4R 2R
PLANAR DENSITY
• It is the number of atoms per unit area that

are centered on a particular crystallographic
plane
• It is defined as
No. of atoms centered on a plane
PD =
Area of the plane

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PLANAR DENSITY – EXAMPLE
• Length = 4R
• Breadth = 2R 2 Because CF=a (the edge length) and for fcc a = 2R 2
2atoms 1
PD  
8R 2 2 4 R 2 2
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PLANAR DENSITY – EXAMPLE
• Figure 3.10(b) Page 49

• Length = 4R
• Breadth = 2R 2
2atoms 1
PD  2
 2
8R 2 4R 2
Ex.3.47: (a) Derive the planar density
expressions for FCC (100) and (111) planes
in terms of the atomic radius R.
(b) Compute and compare planar density
values for these same two planes for
aluminium.

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Linear and Planar Densities
• Linear and Planar Densities are important
considerations relative to the process of slip.
• Slip is the condition by which metals plastically
deform.
• Slip occurs on the most densely packed
crystallographic plane and in those planes
along the directions having greatest atomic
packing.

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CRYSTALS AS BUILDING BLOCKS
• Some engineering applications require single crystals:
--diamond single --turbine blades
crystals for abrasives Fig. 8.30(c), Callister 6e.
(Fig. 8.30(c) courtesy
(Courtesy Martin Deakins, of Pratt and Whitney).
GE Superabrasives,
Worthington, OH. Used
with permission.)
• Crystal properties reveal features

of atomic structure.
--Ex: Certain crystal planes in quartz
fracture more easily than others.
17
POLYCRYSTALS
• Most engineering materials are polycrystals.
Adapted from Fig. K,

color inset pages of
Callister 6e.
(Fig. K is courtesy of
Paul E. Danielson,
Teledyne Wah Chang
Albany)
1 mm
• Nb-Hf-W plate with an electron beam weld.

• Each "grain" is a single crystal.
• If crystals are randomly oriented,
overall component properties are not directional.
• Crystal sizes typ. range from 1 nm to 2 cm
(i.e., from a few to millions of atomic layers).
18
SINGLE
• Single Crystals
VS POLYCRYSTALS
Data from Table 3.3,
-Properties vary with Callister 6e.
(Source of data is
direction: anisotropic. R.W. Hertzberg,
Deformation and
-Example: the modulus Fracture Mechanics of
Engineering Materials,
of elasticity (E) in BCC iron: 3rd ed., John Wiley
and Sons, 1989.)
• Polycrystals
-Properties may/may not 200 mm Adapted from Fig.
4.12(b), Callister 6e.
vary with direction. (Fig. 4.12(b) is
courtesy of L.C. Smith
-If grains are randomly and C. Brady, the
National Bureau of
oriented: isotropic. Standards,
Washington, DC [now
(Epoly iron = 210 GPa) the National Institute
-If grains are textured, of Standards and
Technology,
anisotropic. Gaithersburg, MD].)
19
X-RAYS TO CONFIRM CRYSTAL STRUCTURE
• Incoming X-rays diffract from crystal planes, following
Braggs law: nl = 2dsin(q)
Adapted from Fig. 3.2W,

Callister 6e.
• Measurement of:
Critical angles, qc,
for X-rays provide
atomic spacing, d.
Bragg’s Law
2d hkl sin q  nl
a
d hkl 
h k l
2 2 2
where dhkl = interplanar spacing

a = lattice parameter
h, k, l = Miller indices
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Diffraction Pattern

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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.
23

3 Crystal and Amorphous Structure New With Problems 11.9.15

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CHAPTER 3: CRYSTAL STRUCTURES &

• How does the density of a material depend on

• When do material properties vary with the

Dr.S.Karthiyayini, Professor, BITS Pilani,

Dr.S.Karthiyayini, Professor, BITS Pilani,

Dr.S.Karthiyayini, Professor, BITS Pilani,

• have the simplest crystal structures.

We will look at three such structures...

Dr.S.Karthiyayini, Professor, BITS Pilani,

a, b, c are the edge lengths

Dr.S.Karthiyayini, Professor, BITS Pilani,

Dr.S.Karthiyayini, Professor, BITS Pilani,

Dr.S.Karthiyayini, Professor, BITS Pilani,

•(a) FCC (b) BCC (c) HCP

Dr.S.Karthiyayini, Professor, BITS Pilani,

• Atomic Packing Factor • Coordination number It

Total Volume of atoms in unit cell (VS)*

Dr.S.Karthiyayini, Professor, BITS Pilani,

Adapted from Fig. 3.2,

(Courtesy P.M. Anderson) 7

• It shares one atom in

Unit cell contains: 1 + 8 x 1/8 = 2 atoms/unit cell

ex: Cr, W, Fe (), Tantalum, Molybdenum

Dr.S.Karthiyayini, Professor, BITS Pilani,

Adapted from Fig. 3.1(a),

(Courtesy P.M. Anderson)

• It shares 8 atoms in its corner

--Note: All atoms are identical; the face-centered atoms are

ex: Al, Cu, Au, Pb, Ni, Pt, Ag

Unit cell contains:

(Courtesy P.M. Anderson)

• Atomic radius = R=0.5a (see

• APF = Total volume of the

APF= 1x (4/3)πr3 /a3

Adapted from Fig. 3.19,

• Length of diagonal =4r

• Length of diagonal =4r

ATOMIC PACKING FACTOR

• FCC has 4 atoms/unit cell.

• ABCABC... Stacking Sequence

• Simple Cubic (SC) 6 0.52 cube edges

• Body Centered Cubic (BCC) 8 0.68 body

• Face Centered Cubic (FCC) 12 0.74 face

• Hexagonal Close Pack (HCP) 12 0.74 hexagonal

Dr.S.Karthiyayini, Professor, BITS Pilani,

Result: theoretical Cu = 8.89 g/cm3

= actual = 7.19 g/cm3

unit cell mol

Dr.S.Karthiyayini, Professor, BITS Pilani,

Dr.S.Karthiyayini, Professor, BITS Pilani,

(b)The crystal structure would be called body-centered tetragonal.

2 atoms/unit cell141 g/mol 

Dr.S.Karthiyayini, Professor, BITS Pilani,

0.48nm For the unit cell shown

Find the point

Dr.S.Karthiyayini, Professor, BITS Pilani,

• It is a line joining the origin and a lattice point.

• Direction is denoted by enclosing the indices in

• Direction in the negative direction is indicated in

• Crystal direction is [111]

• The two directions are parallel to each

Coordinates at v are= [010]

• It is a method for describing the