JIF 419

MATERIALS
SCIENCE
Webex 1
STRUCTURE OF A
CRYSTAL

FUNDAMENTAL CONCEPTS

Crystalline material : atoms self-organize in a periodic 3D

pattern all metals, many ceramic, certain polymers.

Noncrystalline (amorphous) material : lacks a systematic atomic

arrangement

Crystal structure
the manner in which atoms, ions or molecules are spatially
arranged.

In the simplest crystals, the structural unit is a single

atom. The smallest structural unit may comprise many
atoms or molecules.

described in terms of a lattice, with a group of atoms

attached identically to every lattice point.

The group of atoms is called the basis; when repeated

in space it forms the crystal structure.

Crystalline

Non-Crystalline
(amorphous)

lattice

UNIT CELLS

basic structural unit or building block that can describe the crystal structure. Repetition of the unit
cell generates the entire crystal.

is a parallelepiped and can be packed periodically by integer displacements of the unit cell
parameters. The unit cell parameters are the three coordinate lengths (axial length) (a, b, c)
determined by placing the origin of the coordinate system at a lattice point, and the three angles
(interaxial angles) (,,) subtended by the lattice cell axes.
Thus a unit cell with a=b=c and
===90 is a cube. The various
unit cells are generated from the
different values of a,b,c and ,,.
An analysis of how to fill space
periodically with lattice points shows
that only seven different unit cells are
required to describe all the possible
point lattices, and these are termed
the seven crystal systems.

CRYSTAL SYSTEMS

These seven crystal systems are

each defined using primitive unit
cells, in which each primitive cell
only contains a single lattice point
placed at the origin of the unit cell.
Lattice types:
Primitive (P)
Lattice points lie on the corners
of the unit cell.
Body-Centered (I)
Lattice points lie at the corners
of the unit cell and one lattice
point lies in the middle of the
unit cell
Face Centered (F)
Lattice points lie at the
corners
of the unit cell and one
lattice
point lies in the
middle of
every/each face of the unit cell.

POINTS, DIRECTION AND

PLANES

In crystalline materials, necessary to specify

points, direction and planes within unit cell
and in crystal lattice

Three numbers (indices) used to designate

points, directions (lines) or planes based on
basic geometric notions
The three indices are determined by placing
the origin at one of the corners of the unit
cell and the coordinate axes along the unit
cell edges.

POINT COORDINATES
Position of any point in a unit cell is
given by its coordinates or distances
from the x, y and z axes in terms of
the lattice vectors a, b and c.
Thus the point located at a/2 along x
axis, b/3 along y axis and c/2 along z
axis, as shown in the figure, has the
coordinates 1 1 1
2 3 2

CRYSTALLOGRAPHIC
DIRECTIONS
Crystallographic direction is defined as a line directed between two points or a
vector passing through the origin.

CRYSTALLOGRAPHIC
DIRECTIONS
z

1.
2.

b
a
pt. 2
head

3.

c
pt. 1:
tail

4.

ex:
pt. 1 x1 = 0, y1 = 0, z1 = 0
pt. 2 x2 = a, y2 = 0, z2 = c/2

5.
6.

Always establish an origin

Determine coordinates of vector tail, pt. 1: x1,
y1, & z1; and vector head, pt. 2: x2, y2, & z2.
Subtract the head point coordinates with tail
point coordinates.
Normalize coordinate differences in terms of
lattice parameters a, b, and c:

Adjust to smallest integer values

Enclose in square brackets with no commas
[uvw]

=> 1, 0, 1/2
=> [ 201 ]

=> 2, 0, 1

pt. 2
head

Example 2:
pt. 1 x1 = a, y1 = b/2, z1 = 0
pt. 2 x2 = -a, y2 = b, z2 = c

y
x

pt. 1:
tail

=> -2, 1/2, 1

-4, 1, 2

=>

[ 412 ]

Multiplying by 2 to eliminate
the fraction
where the overbar represents a
negative index

CRYSTALLOGRAPHIC
PLANES
The orientation of planes or faces in a crystal can be described in terms of their intercepts
on the three axes.

Crystallographic planes are specified by three Miller indices.

Miller indices is defined as the reciprocals of the intercepts made by the plane on the
three axes (h,k,l). Any two planes parallel to each other are equivalent and have identical
indices

Equivalence of cartesian coordinates, unit cell

dimension and miller indices

Procedure to determine Miller Indices

1) Identify the locations where the
plane intercepts the x, y, z axes
as
the fractions of the unit cell
edge
lengths a, b, c.
2) Infinity if the plane is parallel.
3)
Take the reciprocal of the
intercepts.
4) Clear any fraction but do not reduce
to lowest terms.
6) Use parentheses to indicate
planes (hkl) again with a bar over for
the negative indices.
7) Families are indicated by {hkl}

Intercept: (1, 1, )
Miller indices: (110)

Intercept: (1, 1, 1)
Miller indices: (111)

Intercept: (1/2, 1, 0)
Miller indices: (210)

METALLIC CRYSTAL
STRUCTURES
The atomic bonding in metals is non-directional

no restriction on numbers or positions of nearestneighbour atoms

large number of nearest neighbours and dense atomic
packing
Important characteristic of crystal structure
Coordination number number of nearest neighbour
to a particular atom in the crystal (touching atoms)
Atomic Packing Factor (APC) the sum of the
sphere volumes of all atoms within a unit cell divided
by the volume of unit cell
The most common types of unit cells are the
Faced Centered Cubic (FCC)
Body Centered Cubic (BCC)
Hexagonal Close-Packed (HCP)

FACE-CENTERED CUBIC
STRUCTURE (FCC)
Two representations of the FCC unit cell
FCC has a unit cell of cubic geometry
Atoms located at each corner and the
centers of all the cubic faces

close-packed
structure

The coordination number is 12

The atomic packing factor (APF) is 0.74

FCC can be represented by a stack of

close-packed planes (planes with highest
density of atoms)
Reduced-sphere unit
cell representation

Hard sphere unit cell

representation

FCC coordination number

Hard sphere unit cell representation shows that:

1
3

F 2

Number of atoms per unit cell, n = 4. (For an atom

that is shared with m adjacent unit cells, we only
count a fraction of the atom, 1/m)
6 face atoms shared by two cells: 6 x 1/2 = 3
8 corner atoms shared by eight cells: 8 x 1/8 = 1

FCC unit cell length and

volume

Using Pythagoras theorem we have

a2 + a2 = (4R)2
Thus by simplifying we have
For length,
a = 2R 2 = 2.83R
For volume,

Hard sphere unit cell representation

V = a3 = (2R 2)3 = 8 2 R3 2 = 16 R3 2

Atomic Packing Factor for FCC

APF = vol of atoms in unit cell/total unit cell
vol
Note that there are 4 atoms per FCC unit cell
16 3
4
3
Volume of atoms = 4 R = 3 R
3

Total unit cell volume = 16 R3 2

APF =

16
R3
3
16 R 3 2

= 0.74

BODY CENTERED CUBIC STRUCTURE (BCC)

The bcc has a cubic unit cell with atoms located

at all eight corners and one atom at the cube
center

The single atom at the center is wholly

contained within the unit cell

The coordination number is 8

The atomic packing factor is 0.68

Corner and center atoms are equivalent

Hard sphere unit cell

representation; the unit
cell contains 2 atoms

Reduced-sphere unit cell

representation

BCC COORDINATION
NUMBER

Hard sphere unit cell representation shows that:

Number of atoms per unit cell, n = 2

Center atom (1) shared by no other cells: 1 x 1 = 1
8 corner atoms shared by eight cells: 8 x 1/8 = 1

Atomic Packing Factor for BCC

3a
a

The hard spheres touch one

another along cube diagonal
the cube edge length,
a= 4R/3 = 2.31 R
Close-packed directions:

2a

length = 4R =

APF = 2 (4/3 ) R3
((4/3) R)3
3
2
(4/3

)
R
=
(64/33)R3
= 0.6802

3a

a=4R
3

The number of nearest neighbours for each structure is 6, 8, and 12 respectively

COMPARISON OF CRYSTAL STRUCTURE

Crystal Structure

Coordination
Number

Atomic Packing
Factor

Simple Cubic (SC)

0.52

Body Centered
Cubic (BCC)

0.68

Face Centered Cubic

(FCC)

12

0.74