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Lecture 3
Materials Science and
Engineering
Syllabus
International University
National University – HCMC
Dr. Nguyen Dinh Uyen
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Chapter 3
The Structure of Crystalline Solids

Dr. Uyen Nguyen

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Quiz Week 4

Assuming the attractive and repulsive energies (in eV) of an ion pair are
calculated as:

E A  2.75
r
7.7610  6
ER  r8

a. Use Matlab to plot all three energy (𝐸𝐴, 𝐸𝑅, and 𝐸𝑁) in the same figure

b. Use Matlab to determine the equilibrium spacing 𝑟0 and the bonding

against the distance r, up to 1 nm

energy 𝐸0
c. Display the value of Ro and Eo on the same Energy graph of part a.
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Chapter 3: The Structure of Page 4

Crystalline Solids

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?
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Chapter Outline

 Crystal Structure
 A crystalline material is one in which the atoms are situated in a repeating or
periodic array over large atomic distances;
 Crystallographic Points, Directions, and Planes
 A specific points, direction, and planes of the crystal.
 Crystalline and Non-crystalline Material
 Explore different type of crystalline and non-crystalline materials
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https://www.youtube.com/watch?v=KNgRBqj9FS8
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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. 3.22(a),
Callister 7e.

Si Oxygen
Noncrystalline materials...
• atoms have no periodic packing
• occurs for: -complex structures
-rapid cooling
"Amorphous" = Noncrystalline noncrystalline SiO2
Adapted from Fig. 3.22(b),
Callister 7e.
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https://www.youtube.com/watch?v=Rm-i1c7zr6Q
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Section 3.4 – Metallic Crystal Page 12

Structures
Howcan we stack metal atoms to minimize
empty space?
2-dimensions

vs.

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

https://www.youtube.com/watch?v=F4Du4zI4GJ0
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3D Structure

N=2 atoms

4
2D a R
3
3
 4  64 3
Vc  R  R
 3  3 3

a Body Centered Cubic (BCC)

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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...
FCC – Face Centered Cubic
https://
BCC – Body Centered Cubic
www.youtube.com/watch?v=HC
HCP – Hexagonal Closed Packet WwRh5CXYU
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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 = 2 a
2a
Unit cell contains:
6 x 1/2 + 8 x 1/8
= 4 atoms/unit cell
a
Adapted from
Fig. 3.1(a),
Callister 7e. atoms volume
4 3
unit cell 4 ( 2a/4) atom
3
APF =
3 volume
a
unit cell
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Calculate the Unit Cell

Volume for the
followings:

1- Gold
2- Iron
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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,

Callister 7e.

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

(Courtesy P.M. Anderson)
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Atomic Packing Factor: BCC

• APF for a body-centered cubic structure = 0.68

3a

2a

Close-packed directions:
R length = 4R = 3 a
Adapted from
Fig. 3.2(a), Callister 7e.
a
atoms volume
4
unit cell 2  ( 3a/4) 3
3 atom
APF =
3 volume
a
unit cell
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Calculate the
Atomic Packing
Factor for BCC
structure
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Use Matlab to solve example 3.2

•FCC=.74
•BCC=.68
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Hexagonal Close-Packed Structure (HCP)

• ABAB... Stacking Sequence

• 3D Projection

Corners 12 x 1/6 = 2
• Coordination # = 12 Face 2 x ½ = 1
• APF = 0.74 Center 3 x 1 = 3
6 atoms/unit cell
• c/a = 1.633
ex: Cd, Mg, Ti, Zn
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Density Computation, 

Mass of Atoms in Unit Cell

Density =  = = nA Gram/cm3
Total Volume of Unit Cell VC NA
where n = number of atoms/unit cell
A = atomic weight
NA = Avogadro’s number
= 6.023 x 1023 atoms/mol

(When R is in cm)
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Density is 63.55 g/mol

Density is 51.996 g/mol

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Density Computation, 

 Ex: Cr (BCC)
A = 52.00 g/mol
R = 0.125 nm
n=2
R
a a = 4R/ 3 = 0.2887 nm

atoms
g
unit cell 2 52.00 theoretical = 7.18 g/cm3
mol
= actual = 7.19 g/cm3
a3 6.023 x 1023
volume atoms
unit cell mol
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Densities of Material Classes

In general Metals/
Graphite/
Composites/
metals > ceramics > polymers Alloys
Ceramics/
Semicond
Polymers
fibers
30
Why? Platinum
Based on data in Table B1, Callister
*GFRE, CFRE, & AFRE are Glass,
20 Gold, W
Metals have... Tantalum Carbon, & Aramid Fiber-Reinforced
Epoxy composites (values based on
• close-packing 60% volume fraction of aligned fibers
10 Silver, Mo in an epoxy matrix).
(metallic bonding) Cu,Ni
Steels
• often large atomic masses Tin, Zinc
Zirconia

 (g/cm3 )
5
Ceramics have... 4
Titanium
Al oxide
Diamond
• less dense packing 3 Si nitride
Aluminum Glass -soda Glass fibers
• often lighter elements Concrete
Silicon PTFE GFRE*
2
Polymers have... Magnesium Graphite
Silicone
Carbon fibers
CFRE*
Aramid fibers
PVC
• low packing density PET
PC
AFRE*
1
(often amorphous) HDPE, PS
PP, LDPE
• lighter elements (C,H,O)
0.5
Composites have... 0.4
Wood

• intermediate values 0.3

Data from Table B1, Callister 7e.
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Use Matlab to calculate the density for Gold and Iron.

R for Au = 0.1442nm, crystal structure is FCC, n=4

R for Fe = 0.1241nm, crystal structure is BCC, n=2
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Quiz week 5

An unknown BCC crystal structure has an atomic radius of 0.124 nm and

an atomic weight of 55.85 g/mol. Compute its theoretical density? Given
the measured density below, what material is the unknown? Submit the
matlab code.

Chromium: 7.19g/cm3
Iron: 7.87g/cm3
Tantalum:16.65g/cm3
Tungsten:19.35g/cm3
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Crystal System

Using xyz coordinate system to describe the lattice

structure

X, Y, Z to describe the edge length of the cell

to describe the interaxial angle

With these 6 lattice parameters, we can describe 7

different crystal systems

• cubic,
• tetragonal,
• hexagonal,
• orthorhombic,
• rhombohedral,
• monoclinic,
• triclinic.
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Cell Point Coordinate

We want to describe a location

inside the cell

We use q, r, s to describe a
fraction of the lattice parameters
x, y, z
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Given
a = 0.48nm
b = 0.46nm
c = 0.40nm

q=¼
r=1
s=½

q is at 0.12nm
r is at 0.46nm
s is at 0.20nm
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Crystallographic Directions

Algorithm
1. Vector repositioned (if necessary) to pass
through origin.
[1-1 1] 2. Read off projections in terms of
unit cell dimensions a, b, and c
3. Adjust to smallest integer values
4. Enclose in square brackets, no commas
[uvw]

=> [ 100 ] We can also have

ex: green vector
negative value vector

ex: blue vector => [ 110 ]

ex: red vector => [ 111 ] ex: black vector => [1 1 1]

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Given
a=1
b=1
c=1

q=1/2
r =1
s=0

Find the Directional

Indices?

Clearly
The point is at
(1/2, 1, 0)

Directional Indices
[1 2 0]
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%Set the edge

a=1
Set the values for
b=1
the edges
c=1

%set q, r, s points
q=(1/2)*a Set the values for q, r, and s
r=1*b Set the indices
s=0*c
Indices=[q r s]

%making the indices into an integer

modres=mod(Indices,1) Sometimes the indices is not an
if sum(modres)>0 integer. We have to convert the
scale=min(modres(modres >0)) indices into integer values.
intIndices=round((1/scale).*Indices)
else
intIndices=Indices
end
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%plot the Directional

Indices
x=[0 intIndices(1)]; Set the the vectors for plot3
y=[0 intIndices(2)];
z=[0 intIndices(3)];

%plot
plot3(x,y,z,'r')
grid Plot the vector with
xlabel('x') grid, labels.
ylabel('y')
zlabel('z')
axis([0 2 0 2 0 2]) Set the axis for
better view
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Use Matlab

Given
a=2
b=3
c=2

q=1/2
r =1
s=2

Use Matlab to plot the

Directional Indices?
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Hexagon Crystallographic Directions
(SKIP)
Algorithm: 4-parameter Miller-Bravais lattice coordinates

1. Vector repositioned (if necessary) to

pass
through origin.
2. Read off projections in terms of unit
cell dimensions a1, a2, a3, or c
3. Adjust to smallest integer values
4. Enclose in square brackets, no commas
a2
[uvtw]
a2 -a3
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(SKIP)

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 )
a1
w w'
Fig. 3.8(a), Callister 7e.
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Blue vector: [0 0 0 1]

Yellow vector: [1-1 0 0]

Green vector: [1 1 -2 0]
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Example 3.8

Convert this into 4 parameters

Miller-Bravais coordinates

(a1, a2, z)=[1 1 1]

(a1, a2, a3, z)=[1 1 -2 3]

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Example 3.9

Convert the 3 parameters

(a1,a2,z)=? coordinate to Miller-Bravais (a1,a2,a3,z)=?
coordinates
(2/3,-4/3,2/3,1)
(2,-4,2,3)
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Use Matlab

 Use Matlab to perform the

calculation %exampe 3.8 part a
 u=1
v=1
w=1
%calculation
uu=(1/3)*(2*u-v);
vv=(1/3)*(2*v-u);
t=-(u+v);
ww=w;
part c
 Use command plot3 to plot the x=[0 1];
the vector [1,1,1] y=[0 1];
z=[0 1];
plot3(x,y,z,'r')
grid
xlabel('x')
ylabel('y')
zlabel('z')
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Crystallographic Planes

Adapted from Fig. 3.9, 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)

https://www.youtube.com/watch?v=SelyoeEkRXs
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Algorithm
1. Read off intercepts of
plane with axes in
terms of a, b, c (x, y, z)
X=inf, Y=inf, z=1
2. Take reciprocals of
intercepts
X=0, y=0, z=1
3. Reduce to smallest
integer values
0, 0, 1
4. Enclose in parentheses,
no
commas i.e., (0, 0, 1)
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Algorithm
1. Read off intercepts of
plane with axes in
terms of a, b, c (x, y, z)
X=1, Y=1, z=inf
2. Take reciprocals of
intercepts
X=1, y=1, z=0
3. Reduce to smallest
integer values
1, 1, 0
4. Enclose in parentheses,
no
commas i.e., (1, 1, 0)
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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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Where does the plane intersect? Y=0, and z=1/2

Move the to new origin when the plane intersect at 0
After the move, where the plane intersect? Y=-1, z=1/2
X is infinite
(inf, -1, ½),
Take reciprocal, (1/inf, 1/-1, 1/½ ) = (0, -1, 2)
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Where the plane intersect?

Plane = (?,?,?) X=?, Y=?, Z=?

X=inf, Y=-1, Z=1

Plane = (0,-1,1)
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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.

For HW, you have to read the text to understand

the hexagonal plane
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Atomic Arrangement

FCC

Plane (1 1 0) Plane (1 1 0)
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What plane contains these 5 atoms?

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BCC

Plane (1 1 0) Plane (1 1 0)
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Linear Density

# of atoms on direction vector

Linear Density = LD 
Length of the direction vector

1 1
 1
2 2 2 1
For the FCC, and the direction [1 1 0] LD   
R  2 R  R 4R 2R
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Planar Density

# of atoms centered on a plane

Planar Density = PD 
Area of the plane

For the FCC, and the dplane (1 1 0)

1 1 1 1 1 1
    
4 2 4 4 2 4 2
Area (4 R)(2 R 2 ) PD  2
 2
8R 2 8R 2
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Single vs Polycrystals
• Single Crystals E (diagonal) = 273 GPa
Data from Table 3.3,
-Properties vary with Callister 7e.
(Source of data is R.W.
direction: anisotropic. Hertzberg, Deformation
and Fracture Mechanics
-Example: the modulus of Engineering
Materials, 3rd ed., John
of elasticity (E) in BCC iron: Wiley and Sons, 1989.)

E (edge) = 125 GPa

• Polycrystals
-Properties may/may not 200 m Adapted from Fig.
4.14(b), Callister 7e.
vary with direction. (Fig. 4.14(b) is courtesy
of L.C. Smith and C.
-If grains are randomly Brady, the National
Bureau of Standards,
oriented: isotropic. Washington, DC [now
the National Institute of
(Epoly iron = 210 GPa) Standards and
-If grains are textured, Technology,
Gaithersburg, MD].)
anisotropic.
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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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HW

Read Chapter 3

HW from book:
Core Problems:
3.2
3.3
3.7
3.8
3.13
Self-help Problems:
3.20
3.25
3.27 (Use matlab to plot the indice, given a=1, b=2, c=3)
3.29 (Use matlab to calculate and plot both indices) use a=1,b=1,c=1
3.30 (Use matlab to plot at least 3 indices)
3.31
3.34, 3.39, 3.50