Coordinaton Number

Coordinaton Number (CN) : The Bravais lattice points closest

to a given point are the nearest neighbours.
Because the Bravais lattice is periodic, all points have the same
number of nearest neighbours or coordination number. It is a
property of the lattice.
A simple cubic has coordination number 6; a body-centered
cubic lattice, 8; and a face-centered cubic lattice,12.

Crystal Structure

Atomic Packing Factor

Atomic Packing Factor (APF) is defined as the

volume of atoms within the unit cell divided by
the volume of the unit cell.

1-CUBIC CRYSTAL SYSTEM

a- Simple Cubic (SC)

In the unit cell on the left, the atoms at the corners are cut
because only a portion (in this case 1/8) belongs to that cell.
The rest of the atom belongs to neighboring cells.
Coordinatination number of simple cubic is 6.

c
a
Crystal Structure

a- Simple Cubic (SC)

Simple Cubic (SC) Lattice

Sphere Motif

Graded Shading to give 3D effect

Simple Cubic Crystal

Unit cell of the SC lattice

If these spheres were spherical atoms then the atoms would be touching each other
The kind of model shown is known as the Ball and Stick Model

Atomic Packing Factor of SC

Crystal Structure

b-Body Centered Cubic (BCC)

BCC has eight nearest neighbors.

Each atom is in contact with its
neighbors only along the bodydiagonal directions.

Many
metals (Fe,Li,Na..etc),
including the alkalis and several
transition elements choose the
BCC structure.

c
a

Crystal Structure

Body Centred Cubic (BCC) Lattice

Sphere Motif

Atom at (, , )

Body Centred Cubic Crystal

Atom at (0, 0, 0)

Unit cell of the BCC lattice

Space filling model

Central atom is coloured differently for better visibility

Atomic Packing Factor of BCC

4R
a=
3

APF BCC

Crystal Structure

V atoms
= 0.68
V unit cell

(0,433a)

c- Face Centered Cubic (FCC)

There are atoms at the corners of the unit cell and at the center of
each face.
Face centered cubic has 4 atoms so its non primitive cell.
Many of common metals (Cu,Ni,Pb..etc) crystallize in FCC
structure.

Crystal Structure

10

Face Centred Cubic (FCC) Lattice +

Atom at (, , 0)
Atom at (0, 0, 0)

Sphere Motif

Cubic Close Packed Crystal

(Sometimes casually called the FCC crystal)

Unit cell of the FCC lattice

Space filling model

Atomic Packing Factor of FCC

4R
a=
3

V atoms
0,74
= 0.68
APF BCC
FCC =
V unit cell

Crystal Structure

(0,353a)

12

2 - HEXAGONAL SYSTEM

A crystal system in which three equal coplanar axes

intersect at an angle of 60 , and a perpendicular to the
others, is of a different length.

Crystal Structure

13

Both FCC and HCP structures are close packed

APF = 0.74.

VOLUME, PLANAR, AND LINEAR DENSITY

Volume density -Volume density of metal = v =

mass/unit cell
volume/unit cell

Planar density -Planar atomic density = p =

# atom centers intersected

selected area of plane

Linear Atomic density -Linear atomic density = l =

# atom diameters intersected

selected length of line

BCC

FCC

HCP

LINEAR & PLANAR DENSITIES

Linear density (LD) = number of
atoms centered on a direction vector
/ length of direction vector
LD (110) = 2 atoms/(4R) = 1/(2R)

Planar density (PD) = number of

atoms centered on a plane / area of
plane
PD (110) = 2 atoms / [(4R)(2R2)] =
2 atoms / (8R22) = 1/(4R22)

LD and PD are important

considerations during deformation
and slip; planes tend to slip or
slide along planes with high PD
along directions with high LD

THEORETICAL DENSITY,
Density = mass/volume

mass = number of atoms per unit cell * mass of each atom

mass of each atom = atomic weight/avogadros number

DENSITIES OF MATERIAL CLASSES

metals > ceramic s > polymer

Why?
Metals have...
close-packing
(metallic bonding)
large atomic mass

Ceramics have...
less dense packing
(covalent bonding)
often lighter elements

Polymers have...
poor packing
(often amorphous)
lighter elements (C,H,O)

Composites have...
intermediate values

Data from Table B1, Callister 6e.

 Single crystal: when the periodic and repeated arrangement

of atoms is perfect and extends throughout the entirety of the
specimen
Some engineering applications require single crystals:
--diamond single
crystals for abrasives

--turbine blades

POLYCRYSTALLINE MATERIALS
Nuclei form during solidification, each of which grows into crystals

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)

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).

SINGLE VS POLYCRYSTALS
Single Crystals
Data from Table 3.3,
Callister 6e.
(Source of data is R.W.
Hertzberg, Deformation
and Fracture Mechanics of
Engineering Materials, 3rd
ed., John Wiley and Sons,
1989.)

-Properties vary with

direction: anisotropic.
-Example: the modulus
of elasticity (E) in BCC iron:

Polycrystals
-Properties may/may not
vary with direction.
-If grains are randomly
oriented: isotropic.
(Epoly iron = 210 GPa)

-If grains are textured,

anisotropic.

200 mm

Adapted from Fig. 4.12(b),

Callister 6e.
(Fig. 4.12(b) is courtesy of
L.C. Smith and C. Brady,
the National Bureau of
Standards, Washington, DC
[now the National Institute
of Standards and
Technology, Gaithersburg,
MD].)

 No crystal has 100% flawless structure

Crystal defects
Defects can affect
Strength
Conductivity
Deformation style
Color

Crystal Defects
Steel spheres:
a) Regular packed array with 3 point
defects
b) Point and line defects
c) Mosaic (or domains) separated by
defect boundaries

Fig 3.50 of Klein

and Hurlbut, Manual
of Mineralogy,
John Wiley and Sons

Point defects
Higher density of defects at higher T
Defects represent disorder - disorder
favored at higher T
Point defects
Vacant sites
Atoms out of correct position
Extraneous atoms
Substituted atoms

Crystal Defects
1. Point Defects
a)

Schottky (vacancy) - seen with steel balls

in last frame
a) Need to maintain charge balance!

b) Impurity
Foreign ion replaces normal one
Foreign ion is added (interstitial)
Both combined

a. Schottky defect

b. Interstitial (impurity) defect

Crystal Defects
1. Point Defects
c) Frenkel (cation jumps from lattice site to
interstitial)
= a + b combination

b. Frenkel defect

Line defects
Crystal deformation controlled by crystal
structure
Planes/locations are favored for
deformation based on bond strength
Bond breakage doesnt happen throughout
entire structure simultaneously
Lump in carpet

Crystal Defects
2. Line Defects

d) Edge dislocation
Migration aids ductile deformation

Fig 10-4 of
Bloss,
Crystallography
and Crystal
Chemistry.
MSA

Crystal Defects
2. Line Defects
e) Screw dislocation (aids mineral growth)

Fig 10-5 of
Bloss,
Crystallography
and Crystal
Chemistry.
MSA

Planar defects
Mismatch of the crystal structure across a
surface
Officially grain boundaries count as planar
defect

Crystal Defects
3. Plane Defects

f) Domain structure (antiphase domains)

Has short-range but not long-range order

Fig 10-2 of Bloss, Crystallography and Crystal Chemistry. MSA

Crystal Defects
3. Plane Defects
g) Stacking faults

Common in clays and low-T disequilibrium

A - B - C layers may be various clay types (illite, smectite, etc.)
ABCABCABCABABCABC
AAAAAABAAAAAAA
ABABABABABCABABAB

Line Defects
Dislocations

Missing half plane A Defect

An extra half plane

or a missing half plane

What kind of
defect is this?
A line defect?
Or a planar defect?

An extra half plane

Edge
Dislocation

or a missing half plane

This is a line defect called an

EDGE DISLOCATION

Callister FIGURE 4.3

The atom positions around an edge

dislocation; extra half-plane of atoms shown
in perspective. (Adapted from A. G. Guy,
Essentials of Materials Science, McGraw-Hill
Book Company, New York, 1976, p. 153.)

2 3

Burgers vector
b

Slip plane

slip

no slip

boundary = edge dislocation

Slip plane
slip

no slip

dislocation

Dislocation: slip/no slip

boundary
b: Burgers vector
magnitude and
direction of the slip
t: unit vector tangent
to the dislocation line

Dislocation Line:
A dislocation line is the boundary between slip and no
slip regions of a crystal

Burgers vector:
The magnitude and the direction of the slip is
represented by a vector b called the Burgers vector,

Line vector
A unit vector t tangent to the dislocation line is called a
tangent vector or the line vector.

In general, there can be any angle between the Burgers

vector b (magnitude and the direction of slip) and the
line vector t (unit vector tangent to the dislocation
line)
b t Edge dislocation

b t Screw dislocation

b t , b t

Mixed dislocation

t
b || t

If b || t

Then parallel planes to the dislocation line lose their

distinct identity and become one continuous spiral ramp

Hence the name SCREW DISLOCATION