SUBCONTENT :

1.1 CRYSTAL STRUCTURES

1.2 EFFICIENCY OF ATOMIC PACKING, DENSITY

COMPUTATION

1.3 RELATIONSHIP BETWEEN ATOMIC STRUCTURE,

CRYSTAL STRUCTURES AND PROPERTIES OF
MATERIAL
CRYSTAL STRUCTURE
CRYSTAL STRUCTURE
CRYSTALLINE MATERIALS

atoms pack in periodic, 3D arrays

typical of:
-metals
-many ceramics
-some polymers crystalline SiO2

NONCRYSTALLINE MATERIALS
Si Oxygen

atoms have no periodic packing

occurs for: -complex structures
-rapid cooling
noncrystalline SiO2
"Amorphous" = Noncrystalline
 Structure of SOLID
Amorphous Crystal

No recognizable long- Atoms are disordered Entire solid is made up All atoms arranged on
range order of atoms in an orderly a common lattice
No lattice
array

Polycrystalline

Completely ordered Different lattice

orientation for each
In segments grain
 Some engineering applications require single crystals:

--turbine blades

The single crystal turbine blades are

able to operate at a higher working
temperature than crystalline turbine
blade and thus are able to increase the
thermal efficiency of the gas turbine
cycle.
 Most engineering materials are
polycrystals.

grain
 EXERCISE 1

1a] With the aid of sketches, explain the following terms :

i.Crystalline materials
ii.Amorphous materials
iii.Single crystalline
iv.Polycrystalline

[8 marks]
 ANSWER
Answer Mark[s]

Crystalline materials Atoms, molecules or ions are packed in a regularly

ordered @ repeating pattern 1
crystalline SiO2
Si Oxygen
Draw [1]
Amorphous Atoms, molecules or ions are packed in a irregularly
materials ordered @ unrepeating pattern, 1

noncrystalline SiO2
Si Oxygen
Draw [1]

Single crystalline Crystalline materials which is composed by one unit

crystal or grain extends throughout its entire without 1
interruption

Draw [1]

Polycrystalline Crystalline materials that are composed of more than

one crystal or grain [ consist of grain boundary] 1

Draw [1]
 CRYSTAL STRUCTURE
Most metals exhibit a crystal structure which show a unique arrangement of atoms
in a crystal.

A lattice and motif help to illustrate the crystal structure.

Lattice (lines network in 3D) + Motif (atoms are arranged in a repeated pattern)
= CRYSTAL STRUCTURE

+ =

lattice motif crystal structure

10
Unit Cell - When a solid
has a crystalline
structure, the atoms are
arranged in repeating
structures called unit
cells. The unit cell is the
smallest unit
that demonstrate the full
symmetry of a crystal.

+
Lattice - The three
dimensional array
formed by the unit cells
of a crystal is called
lattice.

=
A crystal is a three-
dimensional repeating
array.
 Unit cell - a tiny box that
describe the crystal structure.

Fig. : The crystal structure (a) Part of the space lattice for natrium chloride (b)Unit cell for natrium
chloride crystal

Crystal structure may be present with any of the

four types of atomic bonding.

The atoms in a crystal structure are arranged along

crystallographic planes which are designated by
the Miller indices numbering system.

The crystallographic planes and Miller indices are

identified by X-ray diffraction.
Fig. : The wavelength of the X-ray is
similar to the atomic spacing in crystals.
12
CRYSTAL SYSTEM AND CRYSTALLOGRAPHY
BRAVAIS LATTICE - describe the geometric arrangement of the lattice points and
the translational symmetry of the crystal.

7 crystal systems :
cubic, hexagonal,
tetragonal,
rhombodhedral,
orthorhombic, monoclinic,
triclinic.
By adding additional
lattice point to 7 basic
crystal systems
form 14 Bravais
13 lattice.
 Crystal Structure of Metals
Common crystal structures for metals:
Simple Cubic (SC) - Manganese
Body-centered cubic (BCC) - alpha iron, chromium, molybdenum,
tantalum, tungsten, and vanadium.
Face-centered cubic (FCC) - gamma iron, aluminum, copper,
nickel, lead, silver, gold and platinum.

SC BCC FCC
 SIMPLE CUBIC (SC)
The atoms lie on a grid: layers of
rows and columns.
Sit at the corners of stacked cubic
No. of atom at corner
= 8 x 1/8 = 1 atom

Total No. of atom in

one unit cell
= 1 atom
Example : Manganese

15
Body-centered Cubic Crystal
Structure

The body-centered cubic (bcc) crystal structure:

(a) hard-ball model; (b) unit cell; and (c) single crystal with many unit cells
 BODY CENTERED CUBIC
STRUCTURE (BCC)
Cubic unit cell with 8 atoms located at the corner & single atom at cube

center
No. of atom at corner = 8 x 1/8 = 1 atom
No. of atom at center = 1 atom
Total No. of atom in one unit cell = 2 atoms

Example : Chromium, Tungsten,Molybdenum,Tantalum, Vanadium

17
Face-centered Cubic Crystal
Structure

The face-centered cubic (fcc) crystal structure:

(a) hard-ball model; (b) unit cell; and (c) single crystal with many unit cells
 FACE CENTERED CUBIC
STRUCTURE (FCC)
Atoms are located at each of the corners and the centers of all the
cube faces. Each corner atom is shared among 8 unit cells,face
centered atom belong to 2.

No. of atom at corner Example : Cu,Al,Ag,Au, Ni, Pt

= 8 x 1/8 = 1 atom

No. of atom at face

= 6 x 12 = 3 atoms

Total No. of atom in

one unit cell
= 4 atoms
19
 1.2 EFFICIENCY OF ATOMIC
PACKING,DENSITY COMPUTATION

20
 ATOMIC PACKING FACTOR
Atomic packing factor (APF) is defined as the efficiency of atomic
arrangement in a unit cell.

It is used to determine the most dense arrangement of atoms. It is because

how the atoms are arranged determines the properties of the particular
crystal.

In APF, atoms are assumed closely packed and are treated as hard spheres.

It is represented mathematically by :

APF = no. of atom, n x volume of atoms in the unit cell, (Vs)

volume of the unit cell, (Vc)

21
 EXAMPLE

Calculate the APF for Simple Cubic (SC)?

volume
a atoms atom
4
R=0.5a unit cell 1 (0.5a)3
3
APF =
a3
close-packed directions
volume
contains 8 x 1/8 =
1 atom/unit cell unit cell

APF for a simple cubic structure = 0.52

22
 EXERCISE 2

Calculate the APF for BCC and FCC ?

a) BCC b) FCC

23
 ATOMIC PACKING FACTOR: BCC
APF for a body-centered cubic structure = 0.68

a = 4R/3

Unit cell contains:

1 + 8 x 1/8
=2 atoms/unit cell
R
a
atoms volume
4
unit cell 2 ( 3a/4)3
3 atom
APF =
volume
a3
unit cell
24
 ATOMIC PACKING FACTOR: FCC
APF for a face-centered cubic structure = 0.74

a = 4R2

Unit cell contains:

6 x 1/2 + 8 x 1/8
=4 atoms/unit cell
a
atoms volume
4 3
unit cell 4 ( 2a/4)
3 atom
APF =
3 volume
a
unit cell
25
 Table : APF for simple cubic, BCC, FCC and HCP
a (lattice constant) and Atoms/unit Packing Examples
R (atom radius) cell Density
(APF)

Simple 1 52% CsCl

a = 2R
cubic

BCC 2 68% Many metals:

a = 4R/3
-Fe, Cr, Mo, W

FCC 4 74% Many metals : Ag,

a = 4R/2
Au, Cu, Pt

26
 EXERCISE 3

1a] Give the definition of a unit cell. Briefly describe lattice constant in the unit cell.
[ 4 marks]

1b] Give the definition of APF for a unit cell and calculate the APF for FCC.
[4 marks]

27
 ANSWER
1a] Give the definition of a unit cell. Briefly describe lattice constant in the unit cell.
[ 4 marks]
Unit cell - a tiny box that
describe the crystal structure.

Answer Mark [s]

The unit cell represent a repeating unit of atom position. 1

It is a small building block or a structure that can describe the crystal 1

structure.
1
Lattice constants or lattice parameters are the magnitudes and directions
of three lattice vectors such as a, b and c.
1
28
Angle = , ,
 ANSWER
1b] Give the definition of APF for a unit cell and calculate the APF for FCC.
[ 4 marks]

Answer Mark [s]

APF can be defined as the volume of atoms in a selected unit cell with respect
to the volume of the unit cell

Or; 1

An efficiency of an atomic arrangement in a unit cell

APF = no. of atom, n x volume of atoms in the unit cell, (Vs)

volume of the unit cell, (Vc)

APF for FCC = 0.74 2

29
 DENSITY COMPUTATIONS
A knowledge of the crystal structure of a
metallic solid permits computation of its
density through the relationship :
= nA
Vc NA
Where
n = number of atoms associated with each unit cell
A = atomic weight
Vc = volume of the unit cell
NA = Avogadros number (6.023 x 1023 atoms/mol)

30
 EXAMPLE
Calculate the density for nickel (simple cubic structure).
Note that the unit cell edge length (a) for nickel is 0.3524 nm.

The volume (V) of the unit cell is equal to the cell-edge length (a) cubed.
V = a3 = (0.3524 nm)3 = 0.04376 nm3

Since there are 109 nm in a meter and 100 cm in a meter, there must be 10 7 nm in a cm.
109 x 1m = 107 nm/cm
1 m 100 cm

We can therefore convert the volume of the unit cell to cm 3 as follows.

4.376 x 10-2 nm3 x [1 cm ]3 = 4.376 x 10-23 cm 3
107 nm

The mass of a nickel atom can be calculated from the atomic weight of this metal and Avogadros
number.

58.69g Ni x 1 mol = 9.746 x 10-23 g/atom 1(9.746 x 10-23 g/unit cell) = 2.23 g/cm3
1 mol 6.023 x 1023 atoms 4.376 x 10-23 cm 3/unit cell

31
 EXERCISE 4
Aluminium has an atomic radius of 0.405 nm, FCC crystal structure and an
atomic weight of 63.5 g/mol. Compute its density and compare the answer with
its measured density.
Element Symbol Atomic Density of Crystal Atomic
weight solid, 20oC Structure, 20oC radius
(amu) (g/cm3) (nm)

Aluminium Al 26.98 2.70 FCC 0.143

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

nA
Volume/unit cell Vc NA Avogadro's number
(cm3/unit cell) (6.023x 1023 atoms/mol)
crystal structure = FCC: 4 atoms/unit cell
atomic weight = 26.98 g/mol (1 amu = 1 g/mol)
atomic radius R = 0.143 nm (1 nm = 10 cm)
Vc = a3 ; For FCC, a = 4R/ 2 ;Vc = 4.75 x 10
-23cm3
32
Density of Aluminium = 2.71 g/cm3
 ANSWER

Platinum has a FCC structure, a lattice parameter of 0.393 nm and an atomic weight of
195.09 g/mol. Determine :

i.Atomic radius [in cm]

ii.Density of platinum
[ 6marks]
Solution :

33
 ANSWER
Platinum has a FCC structure, a lattice parameter of 0.393 nm and an atomic weight of
195.09 g/mol. Determine :

i.Atomic radius [in cm]

ii.Density of platinum
[ 6marks]
Solution :

a = 4R/2
R = 0.139 nm @ 0.139 x 10-7cm @ 1.39 x 10-8cm

= nA
Vc NA = 21.345 g/cm3
 1.3 RELATIONSHIP BETWEEN
ATOMIC STRUCTURE, CRYSTAL
STRUCTURES AND PROPERTIES
OF MATERIALS

35
 PHYSICAL PROPERTIES OF METALS
Physical properties are the characteristic responses of materials to
forms of energy such as heat, light, electricity and magnetism.

The physical properties of metals can be easily explained as follows :

Solid at room temperature (mercury is an exception)
Opaque
Conducts heat and electricity
Reflects light when polished
Expands when heated, contracts when cooled
It usually has a crystalline structure

36
 Mechanical Properties

Terminology for Mechanical

Properties
The Tensile Test: Stress-Strain
Diagram
Properties Obtained from a Tensile
Test
 MECHANICAL PROPERTIES OF METALS
Mechanical properties are the characteristic dimensional changes in response to
applied external or internal mechanical forces such as shear strength, toughness,
stiffness etc.
The mechanical properties of metals can be easily explained as follows :

38
Tensile Test

specimen

machine
39
Tensile Test

40
 Tensile Stress & Engineering
Strain
Tensile stress, : Engineering Strain
Ft

Area, A

Ft Ft

Ao
original area
before loading

Stress has units: N/m2 or Strain is

41
 Stress-Strain Diagram
ultimate
tensile
strength
UTS 3 necking
E
Slope=
Strain
yield Hardening Fracture
strength
y 5
2
Stress (F/A)

Elastic region
Plastic slope =Youngs (elastic) modulus
Region yield strength
Plastic region
ultimate tensile strength
Elastic strain hardening
E Region fracture
4
1
E
E
y
Strain ( ) (L/Lo)
2 1
 Stress-Strain Diagram (cont)
Elastic Region (Point 1 2)
- The material will return to its original shape
after the material is unloaded( like a rubber band).
- The stress is linearly proportional to the strain in
this region.

E or E

: Stress(psi)
E : Elastic modulus (Youngs Modulus) (psi)
: Strain (in/in)
- Point 2 : Yield Strength : a point where permanent
deformation occurs. ( If it is passed, the material will
no longer return to its original length.)
 Stress-Strain Diagram (cont)
Strain Hardening
- If the material is loaded again from Point 4, the
curve will follow back to Point 3 with the same
Elastic Modulus (slope).
- The material now has a higher yield strength of
Point 4.
- Raising the yield strength by permanently straining
the material is called Strain Hardening.
 Stress-Strain Diagram (cont)

Tensile Strength (Point 3)

- The largest value of stress on the diagram is called
Tensile Strength(TS) or Ultimate Tensile Strength
(UTS)
- It is the maximum stress which the material can
support without breaking.
Fracture (Point 5)
- If the material is stretched beyond Point 3, the stress
decreases as necking and non-uniform deformation
occur.
- Fracture will finally occur at Point 5.
 This diagram is used to determine how material will react under a certain load.

Typical regions that can

be observed in a stress-
strain curve are:
Elastic region
Yielding
Strain Hardening
Necking and Failure
Figure : Stress strain diagram
 Important Mechanical Properties
from a Tensile Test
Young's Modulus: This is the slope of the
linear portion of the stress-strain curve, it is
usually specific to each material; a constant,
known value.
Yield Strength: This is the value of stress at
the yield point, calculated by plotting young's
modulus at a specified percent of offset (usually
offset = 0.2%).
Ultimate Tensile Strength: This is the highest
value of stress on the stress-strain curve.
Percent Elongation: This is the change in
gauge length divided by the original gauge
length.
47
 Youngs Moduli: Comparison
Graphite
Metals Composites
Ceramics Polymers
Alloys /fibers
Semicond
1200
1000
800 Diamond E ceramics
600
400 Tungsten
Si carbide
Al oxide
Molybdenum Si nitride
C arbon fibers only >E metals
E(GPa) 200
Steel, Ni
Tantalum <111>
Si crystal
CFRE(|| fibers)*
>>Epolymers
Platinum
Cu alloys <100> Aramid fibers only
100 Zinc, Ti
80 Silver, Gold Glass-soda AFRE(|| fibers)*
60 Aluminum Glass fibers only
Magnesium, GFRE(|| fibers)*
40 Tin
Concrete

109 Pa 20 GFRE*
CFRE *
Composite data based on
Graphite GFRE( fibers)* reinforced epoxy with 60 vol%
10
8 of aligned carbon (CFRE),
CFRE( fibers)*
6 AFRE( fibers)* aramid (AFRE), or glass (GFRE)
Polyester
4 PET fibers.
PS
PC Epoxy only
2
PP
1 HDPE
0.8
0.6 Wood( grain)
PTFE
0.4

0.2 LDPE
48
 Yield Strength:
Metals/
Comparison
Graphite/
Ceramics/ Polymers
Composites/
Alloys fibers
Semicond
2000
Steel (4140)qt

in ceramic matrix and epoxy matrix composites, since

since in tension, fracture usually occurs before yield.
1000
Yield strength, y (MPa)

in tension, fracture usually occurs before yield.

Ti (5Al-2.5Sn)a
W (pure)
700
600 Cu (71500)cw
500 Mo (pure)
400 Steel (4140)a
Steel (1020)cd

Hard to measure,
300
Al (6061)ag
Hard to measure,

200 Steel (1020)hr

Ti (pure)a
Ta (pure)
Room T values
Cu (71500)hr
a = annealed
100 hr = hot rolled
dry ag = aged
70 PC cd = cold drawn
60 Al (6061)a Nylon 6,6
50 PET cw = cold worked
humid
40 PVC qt = quenched & tempered
PP
30 HDPE

20

LDPE
Tin (pure)
10 49
 Dislocation
Elastic+Plastic
tensile stress, at larger stress

Elastic
initially
permanent (plastic)
after load is removed

p engineering strain,

plastic strain
50
 Elastic Deformation
1. Initial 2. Small load 3. Unload

bonds
stretch

return to
initial

F F Linear-
Atomic bonds are stretched but not elastic
broken. Non-Linear-
Once the forces are no longer elastic
applied, the object returns to its
original shape.
Elastic means reversible.
51
 Plastic Deformation (Metals)
1. Initial 2. Small load 3. Unload
bonds
stretch planes
& planes still
shear sheared

plastic
elastic + plastic
F
F
Atomic bonds are broken and new linear linear
elastic elastic
.
bonds are created.
Plastic means permanent. plastic
52
 Permanent Deformation
Permanent deformation for metals is
accomplished by means of a process called
slip, which involves the motion of
dislocations.
Most structures are designed to ensure that
only elastic deformation results when stress
is applied.
A structure that has plastically deformed, or
experienced a permanent change in shape,
may not be capable of functioning as
intended. 53
 In an undeformed
thermoplastic
polymer tensile
sample,
(a)the polymer
chains are randomly
oriented.
(b)When a stress is
applied, a neck
develops as chains
become aligned
locally. The neck
continues to grow
until the chains in
the entire gage
length have aligned.
(c)The strength of
the polymer is
54 increased
 Tensile Strength: Comparison
Graphite/
Metals/ Composites/
Ceramics/ Polymers
Alloys fibers
Semicond
5000 C fibers
Aramid fib
3000 E-glass fib
Tensile strength, TS(MPa)

2000 Steel (4140)qt

AFRE (|| fiber)
1000 W (pure) Diamond GFRE(|| fiber)
Ti (5Al-2.5Sn)a
Steel (4140) a CFRE (|| fiber)
Cu (71500)cw Si nitride
Cu (71500)hr Al oxide
Steel (1020)
300 Al (6061)ag
Ti (pure)a
200 Ta (pure) Room T values
Al (6061)a
100 Si crystal wood(|| fiber) Based on data in Table B4, Callister 6e.
<100> Nylon 6,6 a = annealed
Glass-soda PC PET
PVC GFRE( fiber) hr = hot rolled
40 Concrete PP
30 CFRE ( fiber) ag = aged
AFRE( fiber) cd = cold drawn
HDPE
20 Graphite cw = cold worked
LDPE
qt = quenched & tempered
10 AFRE, GFRE, & CFRE =
aramid, glass, & carbon
fiber-reinforced epoxy
composites, with 60 vol%
wood( fiber) fibers.

1 55
 Ductility, %EL
Ductility is a measure of the
l f lo
plastic deformation that has been
sustained at fracture:
% EL x100
lo
smaller %EL
Engineering (brittle if %EL<5%)
tensile Ao
stress, larger %EL Lo Af Lf
(ductile if
A material %EL>5%)
that suffers
very little Engineering tensile strain,
plastic
deformation Ao A f
is brittle.
Another ductility measure: % AR x100
Ao
Ductility may be expressed as either percent elongation (% plastic
strain at fracture) or percent reduction in area.
%AR > %EL is possible if internal voids form in neck.
56
Toughness is Toughness
the ability to
absorb Lower toughness: ceramics
energy up to Higher toughness:
fracture (energy metals
per unit volume of
material).

A tough
material has
strength and
ductility.

Approximated
by the area
under the
stress-strain
curve. 57
 Toughness
Energy to break a unit volume of material
Approximate by the area under the stress-strain
curve.

Engineering smaller toughness (ceramics)

tensile larger toughness
stress, (metals, PMCs)

smaller toughness-
unreinforced
polymers

Engineering tensile strain,

21
The stress-strain behavior of brittle materials compared with
that of more ductile materials
 Stress-Strain Behavior: Elastomers
Based on the stress strain graphs A, B and C,

i) identify the graph that show

brittle failure
the material with highly
elastic properties (elastomer)

plastic failure
ii) identify the graph that
show the material with
brittle and plastic failure
(MPa)
60 xbrittle failure

highly elastic 40
plastic failure
x
(elastomer)
20 x
elastomer
final: chains
0
0 2 4 6 8
are straight,
still
cross-linked

initial: amorphous chains are Deformation

kinked, heavily cross-linked. is reversible!

--brittle response (aligned chain, cross linked & networked

case) 60
FRACTURE MECHANISM OF METALS
Metals can fail by brittle or ductile fracture.

Ductile fracture is better than brittle fracture because :

Ductile fracture occurs over a period of time, where as brittle
fracture is fast and can occur (with flaws) at lower stress levels
than a ductile fracture.

Figure : Stress strain curve for brittle and ductile material

61
Ductile Vs Brittle Fracture
 Ductile Fracture

(c)2003 Brooks/Cole, a division of Thomson Learning, Inc. Thomson Learning is a trademark used herein under license.

Localized deformation of a ductile material during a tensile test produces a

necked region.
The image shows necked region in a fractured sample
 EXERCISE 5

1c] Ductility is one of the important mechanical properties.

i] Define the ductility of a metal.

ii] With the aid of schematic diagrams, describe elastic and plastic deformations.
[6 marks]

64
 ANSWER
1c] Ductility is one of the important mechanical properties.
i] Define the ductility of a metal.
ii] With the aid of schematic diagrams, describe elastic and plastic deformations.
[6 marks]

Ductility is an ability of a material to have large plastic 1

deformation before fracture or area under plastic deformation in
stress strain diagram
Elastic deformation

The deformation is non permanent or reversible. 1

In terms of atomic level, the bonding between atoms are stretched
and it will return back to its original shape after force is released.
bonds
stretch

return to
initial
1

F 65
1. Initial 2. Small load 3. Unload
Plastic deformation

The deformation is permanent. 1

In terms of atomic level, the bonding between atoms will break and
the atom bonded with new atom. As a result, permanent
deformation will occur.
1
bonds
stretch planes
& planes still
shear sheared

plastic
elastic + plastic

F
1. Initial 2. Small load 3. Unload
 What are the differences between
ductile fracture & brittle fracture?

Ductile fracture Brittle fracture

Plastic deformation Small/ no plastic deformation
High energy absorption before fracture Low energy absorption before fracture
Characterized by slow crack propagation Characterized by rapid crack propagation
Detectable failure Unexpected failure
Eg: Metals, polymers Eg: Ceramics, polymers
 Summary
Stress and strain: These are size-independent
measures of load and displacement, respectively.
Elastic behavior: This reversible behavior often
shows a linear relation between stress and strain.
To minimize deformation, select a material with a
large elastic modulus (E or G).
Plastic behavior: This permanent deformation
behavior occurs when the tensile (or compressive)
uniaxial stress reaches y.
Toughness: The energy needed to break a unit
volume of material.
Ductility: The plastic strain at failure.

68