UNIVERSITI TUNKU ABDUL RAHMAN (UTAR)

Imperfections
in Solid

Outline

Point Defects
Impurities in Solids
Dislocations
Interfacial Defects
Specification of Composition

Imperfections in Solid
Point Defects
Dislocations
(Linear Defects)
Imperfections
in Solid

Interfacial Defects
Bulk or Volume Defects

Atomic Vibrations
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Point Defects

Definition of point defects

An atom missing or is in an irregular position
in the lattice structure.
vacancies
self interstitial atoms
interstitial impurity atoms
substitutional atoms

Point Defects
Vacancy an empty space (vacant lattice site),
where an atom should be, but is missing.
Vacancy is formed due to a missing atom
Vacancy is formed during crystallization/solidification or
mobility of atoms
Also caused due to plastic deformation, rapid cooling or
particle bombardment
(a)

(b)
Vacancy

distortion
of planes
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Point Defects
Qn
Nn = N exp ( --- )
kT
NV = number of vacancies per meter cube
N = total number of atomic sites (usually per cubic meter)
Qn = energy required for the formation of a vacancy (J/mol or eV/atom)
T = absolute temperature in Kelvins
K = Boltzmanns constant (1.38 x 10-23 J/atom.K or 8.62 x10-5 eV/atom.K)

Point Defects
Self interstitial atom is an extra atom that has crowded
its way into an interstitial site (a small void space that
under ordinary circumstances is not occupied) in the
crystal structure.

Atom in a crystal, sometimes, occupies interstitial site

This does not occur naturally
Can be induced by irradiation
This defects cause structural distortion
selfinterstitial

distortion
of planes

Impurities in Solids
Solid Solution Solute atoms are added to the
host material (solvent or host atom), the crystal
structure is maintained and no new structures are
formed. Example: Alloy

Impurities in Solids
Substitutional

Interstitial
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Impurities in Solids
Substitutional impurity atom atom of a
different type than the bulk atoms, which has
replaced one of the bulk atoms in the lattice.

Substitutional atom
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Impurities in Solids
Interstitial impurity atom atom of a different
type than the bulk atoms; it is much smaller than
bulk atom. It fill the voids or interstices among
the host atom.

Interstitial impurity atom

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Impurities in Solids
Condition for Substitutional Solid-solution
Hume Rothery rule

Atomic size factors Appreciable quantities of a

solute may be accommodated in this type of solid
solution only when the difference in atomic radii
between the two atom types is less than about
15%. Otherwise the solute atoms will create
substantial lattice distortions and a new phase will
form.

Crystal structure For appreciable solid solubility

the crystal structures for metals of both atom types
must be the same.
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Impurities in Solids

Electronegativity the more electropositive one

element and the more electronegative the other, the
greater is the likelihood that they will form an
intermetallic compound instead of a substitutional
solid solution.

Valences Other factors being equal, a metal will

have more of a tendency to dissolve another metal
of higher valency than one of a lower valency.
For example in aluminium-nickel alloy system,
nickel (lower valence) dissolves 5 percent
aluminium but aluminium (higher valence) dissolves
only 0.04 percent nickel.
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Impurities in Solids

Application of HumeRothery rules

Element

Cu
C
H
O
Ag
Al
Co
Cr
Fe
Ni
Pb
Zn

Atomic Crystal
Radius Structure
(nm)
0.1278
0.071
0.046
0.060
0.1445
0.1431
0.1253
0.1249
0.1241
0.1246
0.1750
0.1332

Electronegativity

Valence

FCC

1.9

+2

FCC
FCC
HCP
BCC
BCC
FCC
FCC
HCP

1.9
1.5
1.8
1.6
1.8
1.8
1.6
1.6

+1
+3
+2
+3
+2
+2
+2, +4
+2

Would you predict

more Al or Pb
to dissolve in Cu?

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Dislocations (Linear Defects)

Dislocations:
are line defects (linear defect around which some of the atoms are
misaligned; lattice distortions are centered around a line)
slip between crystal planes result when dislocations move
produce permanent (plastic) deformation
formed during: solidification, permanent deformation, atomic
mismatch in solid solution
Schematic of Zinc (HCP):

after tensile elongation

before deformation
slip steps (slip bands)

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Dislocations (Linear Defects)

Different types of line defects are

Edge dislocation

Screw dislocation
Mixed dislocation

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Edge Dislocations
Created by insertion of extra half planes of atoms in a
lattice.
The dislocation is called a line defect because the locus
of defective points produced in the lattice by the
dislocation lie along a line.
Burgers vector: shows displacement of atoms (slip) or
measure of lattice distortion (magnitude & direction)
Burgers vector
Half Plane

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Screw Dislocations
Created due to shear stresses applied to
regions of a perfect crystal separated by cutting
plane.
Distortion of lattice in form of a spiral ramp.
Burgers vector is parallel to dislocation line.

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Screw Dislocations

A screw dislocation within a crystal. The atomic distortion

associated with a screw dislocation is also linear and along a
dislocation line, line AB.
Atom positions above the slip plane are designated by open
circles, those below by solid circles.
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Mixed Dislocations

Most crystal have components

of both edge and screw
dislocation.

Dislocation, since have

irregular atomic arrangement
will appear as dark lines
when observed in electron
microscope.
TEM analysis of Ti alloy

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Interfacial Defects

Planar Defects

Interfacial defects are boundaries that have two

dimensions and normally separate regions of materials
that have different crystal structures and / or
crystallographic orientations.

External Surfaces

Interfacial Defects

Grain Boundaries

Twin Boundaries

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External Surface Defects

External Surfaces : The boundaries along which the
crystal structure terminates. Surface atoms are not
bonded to maximum number of nearest neighbors. The
atoms are in higher energy state than atoms at interior
positions.
Free surface is also a defect : Bonded to atoms on only
one side and hence has higher state of energy
(highly reactive)
Nanomaterials have small clusters of atoms and hence
are highly reactive.
At all possible, surface area tend to be minimum
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Grain Boundaries

Grain Boundary : The boundary separating two

grains or crystals having different crystallographic
orientations (in polycrystalline materials).
3D view of grains

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Grain Boundaries
Formed due to simultaneously growing
crystals meeting each other.
Width = 2-5 atomic diameters
Within boundary region, there is some
atomic mismatch

Some atoms in grain boundaries have

higher energy (favor nucleation & growth
of precipitates)
Allow rapid diffusion of atoms due to
lower atomic packing
Restrict plastic flow
dislocation movement

and

Grain Boundaries in 1018 steel

prevent
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Twin Boundaries
Twin Boundary : Grain boundary which there is a specific
mirror lattice symmetry. The atoms on one side of the
boundary are located in mirror-image positions of the atoms
on the other side
Formed during plastic deformation and recrystallization

Strengthens the metal

Twin Plane
Twin

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Specification of Composition

Weight percent (wt%): weight of a particular

element relative to the total alloy weight

m1
C1 = ---------------- x 100
m1 + m2
m1 & m2 weight (mass) of elements 1 and 2,
respectively

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Specification of Composition

Atom percent (at%): number of moles of an

element in relation to the total moles of the
elements in the alloy

m1
nm1 = --------A1

nm1
m1
A1

nm1
C1 = ---------------- x 100
nm1 + nm2

= number of moles
for element 1
= mass in gram
= atomic weight
Atom percent of element 1

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Specification of Composition
Composition Conversion
Conversion of wt% to at% for a two elements alloy

C1A2
C1 = --------------------- x 100
C1A2 + C2A1
C2A1
C2 = --------------------- x 100
C1A2 + C2A1

Weight percent = C1 , C2
Atoms percent = C1, C2
Atomic weight = A1, A2

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Specification of Composition
Composition Conversion
Conversion of at% to wt% for a two elements alloy

C1A2
C1 = --------------------- x 100
C1A1 + C2A2
C2A2
C2 = --------------------- x 100
C1A1 + C2A2

Weight percent = C1 , C2
Atoms percent = C1, C2
Atomic weight = A1, A2

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Specification of Composition
To convert concentration from weight % to mass of one
component per unit volume of material (wt% to kg/m3)

C1
C1 = ----------------- x 1000
C1
C2
------ + ------

Density, = g/cm3

C2
C2 = ----------------- x 1000
C1
C2
------ + ------

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Example 1
Calculate the equilibrium number of vacancies per cubic
meter for copper at 1000oC. The energy for vacancy
formation is 0.9eV/atom; the atomic weight and density (at
1000oC) for copper are 63.5 g/mol and 8.4g/cm3 respectively.
Solution:
This problem may be solved by using equation

Qn
Nn = N exp ( --- )
kT
However it is necessary to determine the value N, number of
atomic sites per cubic meter first
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Example 1
Atomic weight ACu, its density and Avogadros number NA.

NA
N = -------ACu
(6.023 x1023 atoms/mol)(8.4g/cm3)(106cm3/m3)

= ---------------------------------------63.5g/mol
= 8.0 x 1028 atoms/m3
Thus, the number of vacancies at 1000oC (1273K) is equal to

Qv
Nv = N exp ( ------)
kT
(0.9 eV)
= (8.0 x 1028 atoms/m3 exp[ -----------------------------------]
-5
(8.62 x10 eV/K)(1273K)

= 2.2 x 1025 vacancies/m3

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Example 2
Determine the composition, in atom percent, of an
alloy that consist of 97 wt% aluminum and 3 wt%
copper.
CCu = 3

CAl = 97

CCuAAl
CCu = --------------------- x 100
CCuAAl + CAlACu
(3)(26.98g/mol)
= ---------------------------------------------- x 100
(3)(26.98g/mol) + (97)(63.55g/mol)
= 1.30 at%
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Example 2
Determine the composition, in atom percent, of an
alloy that consist of 97 wt% aluminum and 3 wt%
copper.
CCu = 3

CAl = 97

CAlACu
CAl = --------------------- x 100
CCuAAl + CAlACu
(97)(63.55g/mol)
= ---------------------------------------------- x 100
(3)(26.98g/mol) + (97)(63.55g/mol)
= 98.7 at%
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