MSE-101

Fundamentals of
Engineering Materials

Chapter 3
The Structure of Crystalline Solids
Dr. Zubair Khan

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Assignment 1: Everyday Materials and their Properties [CLO-1, PLO-1] [10 Points]
Objective: The objective of this assignment is to help students identify and understand the different types of
materials that are used in daily life, categorize them based on the types discussed in class, and identify their
unique properties.

Task: Your task is to find and display at least 10 different types of materials that are commonly used in daily life.
These materials should be categorized based on the types discussed in class, which includes metals, polymers,
ceramics, and composites. For each material, you should also identify its unique properties.
Instructions:
1. Student should be responsible for researching and presenting two materials.
2. Research the materials to gather information on their properties, such as strength, durability, electrical conductivity,
thermal conductivity, and so on.
3. Categorize the materials based on the types discussed in class.
4. Prepare assignment in printed form that includes real samples, pictures, diagrams, and descriptions of each material and
its properties.
5. Be ready to present your findings in front of the class as well.
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The Structure of Crystalline Solids
ISSUES TO ADDRESS...

• How do atoms assemble into solid structures?

• 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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Why study crystal structures?
• Some properties of materials are directly related to their crystal
structure.
e.g. differences between diamond and graphite.

• There is a significant difference in the properties of crystalline and

noncrystalline materials.

• By processing, sometimes we can change the structure of a material

and thus its properties

• The conclusive way of identifying materials is by determining the

crystal structure and crystal parameters
(X-Ray diffraction, electron diffraction, EM)
 Crystal Structures
Fundamental Concepts
• A crystal has periodic (repeating) atomic
arrangement over large distances (long range
order)

• All metals, most ceramics and some polymers

form crystalline structures under normal
solidification conditions

• Non-crystalline materials are amorphous or a

glass

• Crystal structure is the manner in which atoms,

ions or molecules are spatially arranged
Energy and Packing
• Non dense, random packing

• Dense, ordered packing

Dense, ordered packed structures tend to have lower energies.

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Materials and Packing
Crystalline materials...
crystalline SiO2
• atoms pack in periodic, 3D arrays
• typical of: -metals
Adapted from Fig. 3.22(a),
-many ceramics Callister 7e.

-some polymers
Non-crystalline materials... Si Oxygen
• atoms have no periodic packing
• occurs for:
-complex structures non-crystalline SiO2
-rapid cooling

"Amorphous" = Noncrystalline
Adapted from Fig. 3.22(b),
Callister 7e.
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Model of crystal structure
• Atomic hard sphere model - atoms are
represented by spheres. Nearest neighbor
atoms touch each other

• Lattice is a three-dimensional array of

points.

• Each lattice point may have one or more

atoms/ions or a molecule. Every lattice point
contains the same atoms/ions or molecule.
This results in a crystal structure
Unit Cell
Unit Cells are small repeat entities.
When repeated infinite number of times in all directions the crystal structure is
generated.

Unit cell is the basic structural unit of the crystal

structure
Many unit cells could represent a crystal structure, but
the unit cell must be chosen to represent the symmetry
of the crystal structure.
10
IST Aerospace Materials
 Crystal Systems
Unit cell: smallest repetitive volume which contains the complete lattice
pattern of a crystal.

7 crystal systems

14 crystal lattices

a, b, and c are the lattice constants

Fig. 3.4, Callister 7e.

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Seven crystal systems are possible
1. cubic
2. hexagonal
3. tetragonal
4. orthorhombic
5. rhombohedral
6. monoclinic
7. triclinic
Cubic is the most symmetric system;
triclinic is the least symmetric.
 Cubic

Hexagonal

Tetragonal

Rhombohedral

Orthorhombic

Monoclinic

Triclinic
7 - Crystal Systems

14
Bravais
Lattices

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LATTICE
-- points arranged in a pattern that repeats itself in three dimensions.

The points in a crystal lattice coincides with atom centers

3-D view of a lattice
Metallic Crystal Structures

• How can we stack metal atoms to minimize empty space?

2-dimensions

vs.

Now stack these 2-D layers to make 3-D structures

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Metallic Crystal Structures
• Tend to be densely packed.
• 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.
- Electron cloud shields cores from each other

• Have the simplest crystal structures.

We will examine three such structures...

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SIMPLE CUBIC STRUCTURE (SC)
• Rare due to poor packing (only Po has this structure)
• Close-packed directions are cube edges.

• Coordination # = 6
(# nearest neighbors)

(Courtesy P.M. Anderson)

5
Coordination Number
• The number of touching or nearest neighbor atoms
• Coordination number is 6
22
Number of Atoms per UNIT CELL
Number of atoms per
Unit Cell

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Atomic Packing Factor (APF)
Volume of atoms in unit cell*
APF = *assume hard spheres
Volume of unit cell

• APF for a simple cubic structure = 0.52

a volume
atoms atom
R=0.5a 4
unit cell 1 p (0.5a) 3
3
close-packed directions APF =
contains 8 x 1/8 = a3 volume
1 atom/unit cell unit cell
Adapted from Fig. 3.23,
Callister 7e.

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Body Centered Cubic Structure (BCC)
• Atoms touch each other along cube diagonals.
--Note: All atoms are identical; the center atom is shaded differently only for ease of viewing.
ex: Cr, W, Fe (), Tantalum, Molybdenum

• Coordination # = 8

Adapted from Fig. 3.2,

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

2 atoms/unit cell: 1 center + 8 corners x 1/8

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BODY CENTERED CUBIC STRUCTURE (BCC)

Cr, Fe, W, Nb, Ba, V

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

3a
a Close-packed directions:
2a length = 4R = 3 a

atoms volume
R 4
a unit cell 2 p ( 3a/4) 3
3 atom
APF =
volume
a3
unit cell

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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

• Coordination # = 12

Adapted from Fig. 3.1, Callister 7e.

4 atoms/unit cell: 6 face x 1/2 + 8 corners x 1/8

(Courtesy P.M. Anderson)
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Atomic Packing Factor: FCC
• APF for a face-centered cubic structure = 0.74

maximum achievable APF

Close-packed directions: Unit cell contains:

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

a atoms
4 volume
unit cell 4 p ( 2a/4) 3
Adapted from
3 atom
Fig. 3.1(a),
Callister 7e. APF =
volume
a3
unit cell 29
Number of atoms per unit cell
BCC 1/8 corner atom x 8 corners + 1 body center atom
=2 atoms/uc
FCC 1/8 corner atom x 8 corners + ½ face atom x 6 faces
=4 atoms/uc
HCP 3 inside atoms + ½ basal atoms x 2 bases + 1/ 6
corner atoms x 12 corners
=6 atoms/uc
Relationship between atomic radius and
edge lengths

For FCC:
a = 2R√2

For BCC:
a = 4R /√3

For HCP
a = 2R
c/a = 1.633 (for ideal case)
Note: c/a ratio could be less or more than the ideal
value of 1.633
 • FCC Unit Cell A
FCC Stacking Sequence B
C
• ABCABC... Stacking Sequence
• 2D Projection

B B
C
A
A sites B B B
C C
B sites B B
C sites

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Coordination Number
• The number of touching or nearest neighbor atoms
• SC is 6
• BCC is 8
• FCC is 12
• HCP is 12
Hexagonal Close-Packed Structure (HCP)
• ABAB... Stacking Sequence
• 2D Projection
• 3D Projection
Top layer

A sites Middle layer

c
B sites Bottom layer
A sites Adapted from Fig. 3.3(a),
Callister 7e.
a 6 atoms/unit cell
ex: Cd, Mg, Ti, Zn
• Coordination # = 12
• APF = 0.74
• c/a = 1.633 35
36
37
Theoretical Density, r
Mass of Atoms in Unit Cell
Density = r =
Total Volume of Unit Cell

r = nA
VC NA

where n = number of atoms/unit cell

A = atomic weight
VC = Volume of unit cell = a3 for cubic
NA = Avogadro’s number
= 6.023 x 1023 atoms/mol
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Theoretical Density, r
• Ex: Cr (BCC)
A = 52.00 g/mol
R = 0.125 nm
n=2

R a = 4R/ 3 = 0.2887 nm
a
atoms
g rtheoretical = 7.18 g/cm3
unit cell 2 52.00
mol ractual = 7.19 g/cm3
r=
a3 6.023 x 1023
volume atoms
unit cell mol 39
Densities of Material Classes
Graphite/
In general Metals/
Alloys
Ceramics/ Polymers
Composites/
fibers
rmetals > rceramics > rpolymers 30
Semicond
Based on data in Table B1, Callister
Why? 20
Platinum
Gold, W *GFRE, CFRE, & AFRE are Glass,
Tantalum Carbon, & Aramid Fiber-Reinforced
Epoxy composites (values based on
Metals have... 60% volume fraction of aligned fibers
• close-packing 10 Silver, Mo
Cu,Ni
in an epoxy matrix).
Steels
(metallic bonding) Tin, Zinc
Zirconia
• often large atomic masses

r (g/cm3 )
5 Titanium
Al oxide
4 Diamond

Ceramics have... 3 Aluminum

Si nitride
Glass - soda Glass fibers
Concrete
• less dense packing 2
Silicon PTFE GFRE*
Carbon fibers
Magnesium
• often lighter elements G raphite
Silicone
PVC
CFRE *
A ramid fibers
PET AFRE *
PC
Polymers have... 1 H DPE, PS
PP, LDPE
• low packing density
(often amorphous) 0.5 Wood
• lighter elements (C,H,O) 0.4
0.3
Data from Table B1, Callister 7e.
Composites have...
• intermediate values 40
Crystals as Building Blocks
• Some engineering applications require single crystals:
--diamond single --turbine blades
crystals for abrasives Fig. 8.33(c), Callister 7e.
(Fig. 8.33(c) courtesy
(Courtesy Martin Deakins, of Pratt and Whitney).
GE Superabrasives,
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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42
Polycrystals

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Polycrystals Anisotropic
• Most engineering materials are polycrystals.

Adapted from Fig. K,

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

Isotropic
• Nb-Hf-W plate with an electron beam weld.
• Each "grain" is a single crystal.
• If grains are randomly oriented,
overall component properties are not directional.
• Grain sizes typ. range from 1 nm to 2 cm
(i.e., from a few to millions of atomic layers). 44
POINT COORDINATES
• The position of any point located
within a unit cell may be specified in
terms of its coordinates as fractional
multiples of the unit cell edge lengths

45
Specification of Point Coordinates
(for a BCC unit cell)
• Point coordinates for position number
1 are 0 0 0; this position is located at
the origin of the coordinate system, and,
therefore, the fractional unit cell edge
lengths along the x, y, and z axes are,
respectively, 0a, 0a, and 0a.

• Furthermore, for position number 2,

because it lies one unit cell edge length
along the x axis, its fractional edge
lengths are a, 0a, and 0a, respectively,
which yield point coordinates of 1 0 0.

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Specification of Point Coordinates
(for a BCC unit cell)

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CRYSTALLOGRAPHIC DIRECTIONS
A crystallographic direction is defined as a line between two points,
or a vector.

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Positive and Negative Coordinates
For each of the three axes, there will exist both positive and negative
coordinates.
Thus, negative indices are also possible, which are represented by a bar
over the appropriate index
For example, the direction would have a component in the -y
direction
Also, changing the signs of all indices produces an antiparallel
Direction:
that is, is directly opposite to

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Crystallographic Directions
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>
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Determination of Directional Indices
Determine the indices for the direction shown in the accompanying figure.

51
Construction of Specified Crystallographic Direction

First construct an appropriate unit cell and coordinate axes system.

In the accompanying figure the unit cell is cubic, and the origin of the coordinate
system, point O, is located at one of the cube corners.

52
Linear Density
Number of atoms
• Linear Density of Atoms  LD =
Unit length of direction vector

[110]
ex: linear density of Al in [110]
direction
a = 0.405 nm

# atoms
a 2
LD = = 3.5 nm -1
length 2a

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HCP Crystallographic Directions
z
Algorithm
1. Vector repositioned (if necessary) to pass
through origin.
2. Read off projections in terms of unit
a2 cell dimensions a1, a2, a3, or c
3. Adjust to smallest integer values
- 4. Enclose in square brackets, no commas
a3
[uvtw] a
a1
2
a2 -a3
Adapted from Fig. 3.8(a), Callister 7e.
2

ex: ½, ½, -1, 0 => [ 1120 ] a3

a1
2
dashed red lines indicate
projections onto a1 and a2 axes a1
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HCP Crystallographic Directions
• Hexagonal Crystals
• 4 parameter Miller-Bravais lattice coordinates are
related to the direction indices (i.e., u'v'w') as
follows.
z

[ u 'v 'w ' ] → [ uvtw ]

1
u = (2 u ' - v ')
3
a2
1
v = (2 v ' - u ')
- 3
a3
t = - (u +v )
w = w'
a1

Fig. 3.8(a), Callister 7e.

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Crystallographic Planes
• Miller Indices: Reciprocals of the (three) axial intercepts for a plane, cleared
of fractions & common multiples. All parallel planes have same Miller
indices.

• Algorithm
1. Read off intercepts of plane with axes in
terms of a, b, c
2. Take reciprocals of intercepts
3. Reduce to smallest integer values
4. Enclose in parentheses, no
commas i.e., (hkl)

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Crystallographic Planes

Adapted from Fig. 3.9, Callister 7e.

57
Crystallographic Planes z
c
example a b c
1. Intercepts 1 1 
2. Reciprocals 1/1 1/1 1/ y
1 1 0 a b
3. Reduction 1 1 0
x
4. Miller Indices (110)
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 (100) a b
x
60
Crystallographic Planes
z
example a b c
1. Intercepts 1/2 1 3/4 c
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)

61
Crystallographic Planes (HCP)
• In hexagonal unit cells the same idea is used
z

example a1 a2 a3 c
1. Intercepts 1  -1 1
2. Reciprocals 1 1/ -1 1
1 0 -1 1
a2
3. Reduction 1 0 -1 1

a3
4. Miller-Bravais Indices (1011)
a1

Adapted from Fig. 3.8(a), Callister 7e.

62
Crystallographic Planes
• We want to examine the atomic packing of crystallographic
planes

• Iron foil can be used as a catalyst. The atomic packing of the

exposed planes is important.

a) Draw (100) and (111) crystallographic planes

for Fe.

b) Calculate the planar density for each of these planes.

63
Planar Density of (100) Iron
Solution: At T < 912C iron has the BCC structure.
2D repeat unit

(100) 4 3
a= R
3

Adapted from Fig. 3.2(c), Callister 7e.

Radius of iron R = 0.1241 nm

atoms
2D repeat unit 1
1 atoms 19 atoms
Planar Density = = 2 = 12.1 = 1.2 x 10
area a2 4 3 nm2 m2
R 64
2D repeat unit 3
Planar Density of (111) Iron 1 atom in plane/ unit surface cell

Solution (cont): (111) plane 2a atoms in plane

atoms above plane
atoms below plane

3
h= a
2

2
 4 3  16 3 2
area = 2 ah = 3 a = 3 
2
R  = R
 3  3

atoms
2D repeat unit 1
atoms = atoms
Planar Density = = 7.0 0.70 x 1019
area 16 3 nm2 m2
R2
2D repeat unit 3 65
Crystallographic directions - Tutorial

• https://www.youtube.com/watch?v=iktLutyh4W8&feature=youtu.be

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Video Demonstration
• Importance of Crystal Lattice – Solid Structure

https://www.youtube.com/watch?v=uqQlwYv8VQI&feature=youtu.be

67
Section 3.16 - X-Ray Diffraction

68
DIFFRACTION OF LIGHT WAVES AT A STRAIGHT EDGE

Diffraction of light
• https://www.youtube.com/watch?v=4bCUTLWyicM

Xray Diffraction
https://www.youtube.com/watch?v=QHMzFUo0NL8

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X-Rays to Determine Crystal Structure
• Incoming X-rays diffract from reflections must
crystal planes. be in phase for
a detectable signa
extra l
Measurement of critical angle, qc, distance
travelled q q
allows computation of planar by wave “2” spacing
d between
spacing, d.
planes

X-ray Adapted from Fig. 3.19,

nl Callister 7e.
intensity d=
(from 2 sin q c
detector)
q

qc
Diffraction gratings must have spacings comparable to the wavelength of diffracted radiation.
Can’t resolve spacings  l
Spacing is the distance between parallel planes of atoms. 70
Tutorial
X-ray Diffraction

• https://www.youtube.com/watch?v=QHMzFUo0NL8

71
X-Ray Diffraction Pattern
z z z
c c c

y (110) y y
a b a b a b
Intensity (relative)

x x x (211)

(200)

Diffraction angle 2q

Diffraction pattern for polycrystalline -iron (BCC)

Adapted from Fig. 3.20, Callister 5e.

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SUMMARY
• Atoms may assemble into crystalline or amorphous structures.
• Common metallic crystal structures are FCC, BCC, and HCP. Coordination
number and atomic packing factor are the same for both FCC and HCP crystal
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).

• Crystallographic points, directions and planes are specified in terms

of indexing schemes.
Crystallographic directions and planes are related to atomic linear
densities and planar densities.

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SUMMARY
• Materials can be single crystals or polycrystalline.
Material properties generally vary with single crystal
orientation (i.e., they are anisotropic), but are generally
non-directional (i.e., they are isotropic) in polycrystals
with randomly oriented grains.
• Some materials can have more than one crystal
structure. This is referred to as polymorphism (or
allotropy).

• X-ray diffraction is used for crystal structure and

interplanar spacing determinations.

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Reference Materials
Biomedical Application of XRD
• Crystallization of Proteins
• https://www.youtube.com/watch?v=8SN1kmfhWcs

Lecture – Intro to Crystallography

https://www.youtube.com/watch?v=WuclTFbINq4

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