LATTICE STRUCTURES

The molecules of a liquid or gas though in close contact are not bound in fixed positions but
are free to move about.
But as the temperature of a liquid is lowered, the thermal motion of the molecules
decreases and at the cooling point, the motion is slow enough that the attractive forces
between the molecules are able to lock the molecules into fixed positions.
It is this condition of solidification and fixed positioning that give the molecules the tightest
possible binding.

THE CRYSTAL
A crystal is a solid in which atoms or molecules are arranged in an orderly three-
dimensional array or in a definite symmetrical pattern.
A metallic crystal is built up of a continuous series of these units, each face of a unit being
shared by an adjacent unit.
Any atom will belong to several different crystallographic planes cutting in different
directions through a crystal.

UNIT CELL
The unit cell is the smallest parallel surfaces of the crystalline structure that can be
removed or repeated in different directions.
These differ from each other in shape or size in the crystalline lattice from one material to
another.

A LATTICE
We describe a lattice as an infinite array of points, that is, a geometrical idealization
consisting only of a regular pattern of points in space.

And as you might be aware, all metals and their alloys have crystalline structures where the
atoms are arranged in an organized shape called the crystal lattice.
This lattice consists of other smaller grouping of atoms called unit cells as shown in Fig. 1.

Fig. 1 Representation of part of a space lattice with a unit cell outlined

~Page 1 of 18~
There are about fourteen basic types of lattice structures (also called space lattices or
Bravais space lattices).

The 14 Bravais unit cells are shown in the figure below.

However, only six of the Bravais space lattices are met with in metal crystals of which the
most common are:
(a) Face-centred cubic (FCC),
(b) Body-centred cubic (BCC), and
(c) Hexagonal close packed (HCP).
~Page 2 of 18~
~Page 3 of 18~
1. FACE-CENTRED CUBIC (FCC) SYSTEM
This structure is more common among metals than the body centred structure.
It is also formed in ceramic crystals.
The unit cell of the face-centred cubic system shows an atom at each corner of the cube and
also one at the centre of each face.
The corner atoms are lattice points.
You also notice that the atoms at the centres of the faces have surroundings identical with
those of the corner atoms, and so are also lattice points.

Examples of metals which have this structure are:

(a) Iridium
(b) Copper
(c) Silver
(d) Gold
(e) Aluminium
(f) Lead
(g) Nickel
(h) Platinum
(i) β-Chromium
(j) γ-iron (from 908 ˚C to 1405 ˚C)
(k) β-Cobalt (above 427 ˚C), etc.

2. BODY-CENTRED CUBIC (BCC) SYSTEM

The unit cell of the BCC system has an atom at each corner and also one at the centre of
each crystal.
Hence each atom has same geometrical system.
The packing in this system is not close.

Examples of metals which have this structure are:

(a) Chromium
(b) Sodium
(c) Barium
(d) Vanadium
(e) Potassium
(f) Tungsten
(g) Lithium
(h) Manganese
(i) Caesium
(j) Molybdenum
(k) Niobium
(l) α-iron (below 910 ˚C),
(m) δ-iron (from 1405 to 1535 ˚C)
(n) Thallium (above 234 ˚C)
(o) Calcium (above 447 ˚C)
(p) Titanium (above 883 ˚C)
(q) Zirconium (above 872 ˚C)
(r) Yttrium (above 1481 ˚C)
(s) Hafnium (above 1742 ˚C), etc.

~Page 4 of 18~
3. CLOSE PACKED HEXAGONAL (CPH) SYSTEM
This structure does not constitute a lattice because the surroundings of the interior atoms
and the corner are different.
This type of structure is denser than the simple hexagonal structure.

Some of the metals which possess this structure are:

(a) Magnesium
(b) Zinc
(c) Cadmium
(d) Titanium
(e) Cobalt
(f) Hafnium
(g) Selenium
(h) Tellurium
(i) Zirconium
(j) Beryllium
(k) Lithium (below -193 ˚C)
(l) Sodium (below -233 ˚C), etc.

NUMBER OF ATOMS PER UNIT CELL

The atoms that belong to the unit cell are called the basic atoms.
Their numbers differ from one shape of arrangement to another.
The number can be found from the following equation:

N = NC + NI + NF

Where:
(a) N is the number of the basic atoms in the unit cell.
(b) NC is the number of corner atoms.
(c) NI is the number of atoms inside the unit cell.
(d) NF is the number of atoms in the centres of the faces.

BODY-CENTRED CUBIC STRUCTURE (BCC)

The unit cell of the BCC system has an atom at each corner and also one at the centre of
each crystal or unit cell.
Each atom at a corner of the unit cell is shared by 8 unit cells but the one atom at the centre
of the unit cell entirely belongs to just that individual unit cell.
Therefore, the number of atoms per unit cell is

N = NC + NI + NF
= (8 x ⅛) + 1 + 0
=2

FACE-CENTERED CUBIC STRUCTURE (FCC)

The unit cell of the FCC system has an atom at each corner and also one at the centre of
each of the six faces.
Each atom at a corner of the unit cell is shared by 8 unit cells and each face atom is shared
by two cells.
Hence the number of atoms per unit cell is

~Page 5 of 18~
N = NC + NI + NF
= (8 x ⅛) + 0 + (6 x ½)
=4

CLOSE-PACKED HEXAGONAL STRUCTURE (CPH/HCP)

Taking each segment of the structure as a separate cuboid, a corner atom is common to
eight unit cells, so that there are (8 x ⅛) + 1 + 0 = 2 atoms per unit cell as in BCC.
Since there will be three (3) cuboids, 2 x 3 = 6.

The number of atoms belonging to each closed-packed hexagonal (CPH) unit cell is also
calculated as follows:

N = NC + NI + NF
= (12 x 1/6) + 3 + (2 x ½)
=6

CO-ORDINATION NUMBER
In a crystalline structure, every atom is surrounded by other atoms.
Thus the number of atoms surrounding a central atom is fixed.
The co-ordination number therefore shows the number of first neighbours of an atom, e.g.
co-ordination number of carbon is 4 and that of hydrogen is 1.
Co-ordination number for diamond cubic structure is 4.
The co-ordination number, in simple cubic structure, is 6, as it has four nearest neighbours
in the same plane plus one each exactly above and below of that corner atom.
Similarly co-ordinate number of body centred cubic structure is 8 and for face centred
cubic structure it is 4 + 4 + 4 = 12 and for hexagonal closed packed structure, co-ordination
number is 12.

~Page 6 of 18~
EXERCISE

1. Assuming that within metal crystals the atoms can be considered as hard spheres which
are in contact, indicate co-ordination number for each of the following structures:
(a) Body-centred cubic structure (BCC);
(b) Face-centred cubic structure (FCC);
(c) Close packed hexagonal structure (CPH)/(HCP).
2. Draw neat diagrams of the following crystal structures:
(a) Body-centred cubic structure (BCC);
(b) Face-centred cubic structure (FCC);
(c) Close packed hexagonal structure (CPH)/(HCP).
3. Calculate the number of atoms contained in each of the following crystal types:
(a) Body-centred cubic structure (BCC);
(b) Face-centred cubic structure (FCC);
(c) Close packed hexagonal structure (CPH)/(HCP).
4. State the name given to non-crystalline solids.
5. With the aid of sketches, explain the difference between unit cell and space lattice.
6. Name the three (3) most common crystal structures found in metals and, for each
structure, name two (2) metals which possess that structure at room temperature.

~Page 7 of 18~
CRYSTALLOGRAPHY
This is the study of the internal structures, their properties, external or internal symmetries
possessed by the crystals, etc.

CRYSTAL TYPES
There are seven classifications of crystals, based on the degree of symmetry.
These are triclinic, monoclinic, orthorhombic, tetragonal, cubic, rhombohedral (or trigonal), and
hexagonal.
These seven classes can be defined using the Miller system by quoting six parameters.
Using one lattice point as a point of reference, or origin, the surrounding lattice points can be given
coordinates on suitably orientated axes.
This is represented in the figure below where the three reference axes are OX, OY, and OZ.
The nearest lattice points to the origin, O, on these axes are A, B, and C at distances a, b, and c,
respectively.
The angles between the reference axes are α, β, and γ.

Fig. 1 Crystal reference axes

The tetragonal, cubic, and hexagonal crystal systems are important and these can be defined on the
Miller system as:

o Tetragonal a = b ≠ c; α = β = γ = 90°
o Cubic a = b = c; α = β = γ = 90°
o Orthorhombic a ≠ b ≠ c; α = β = γ = 90°
o Rhombohedral a = b = c; α = β = γ ≠ 90°
o Triclinic a = b = c; α ≠ β ≠ γ ≠ 90°
a ≠ b ≠ c;
o Monoclinic a = b = c; α = β = 90° ≠ γ
a ≠ b ≠ c;
o Hexagonal a = b ≠ c; α = β = 90°, γ = 60°

~Page 8 of 18~
(a) MILLER INDEXING SYSTEM
Planes and directions within crystals can be identified using the Miller notation.
Three indices, h, k, and l are necessary to denote a plane or direction.
(Four indices are needed when using the Miller-Bravais system for hexagonal crystals.)
When enclosed within ordinary brackets, (hkl), the indices signify a plane and when enclosed
within square brackets, [hkl], they indicate a direction.

(i) PLANES
For the identification of planes the indices h, k, and l are defined as the reciprocals of the intercepts
made between the plane and the reference axes.
Plane PQR in Fig. 2 (a) below intercepts the three axes OA, OB, and OC at P, Q, and R, respectively.
The indices are:
h = length OA , k = length OB , and l = length OC
length OP length OQ length OR

In Fig. 2 (b), the plane ABDE intercepts the OA and OB axes at A and B respectively but is parallel to
the OC axis and intercepts it at infinity.
Therefore:
h = OA = 1, k = OB = 1, and l = OC = 0
OA OB ∞
The plane is (110).

Fig. 2 (a) Plane PQR in relation to crystal axes; (b) Identification of planes

Similarly, for plane AEFG, it intercepts the OA axis at A and the OB and OC axes at infinity,
So
h = OA = 1, k = OB = 0, and l = OC = 0
OA ∞ ∞
The plane is (100).

You will notice that plane OBDC, or indeed any plane which contains the origin, poses a slight
problem.
However, this can be resolved by transposing the origin temporarily from O to A.
The plane can now be said to intercept the new OA axis at unit distance in the negative direction.
The indices of the plane become (-100).
Plane BCH intercepts the axes at H, B, and C.
~Page 9 of 18~
The indices for plane BCH are
h = OA= ½, k = OB = 1, and l = OC = 1
OH OB OC
The plane is therefore (½11).
However, fractions are not usually quoted as indices.
Multiplying to remove fractions gives plane BCH = (122).

A family of planes, as opposed to a unique plane, can be referred to using curly brackets, for
example, the family of cube face planes as {100}.

(ii) DIRECTIONS
The indices for directions within crystals are obtained as follows:
The Cartesian coordinates of the start of the direction line are subtracted from the coordinates of
the point at which the direction line emerges from the unit cell.
Consider line AP in Fig. 3 below.

Fig. 3 Directions in crystals

The coordinates of point A are 1,0,0 and the Cartesian coordinates of point P are 1,1,½.
The indices for direction AP are given by P – A = 1,1,½ - 1,0,0 = 0,1,½.
Multiplying to remove fractions gives direction AP = [021].

The reciprocal of this, namely direction PA would be A – P = 1,0,0 – 1,1,½ = 0,-1,-½

Multiplying to remove fractions gives direction PA = [021]

Similarly, direction AD would be D – A = 0,1,1 – 1,0,0 = [111];

And its reciprocal, DA would be computed by subtraction as A – D giving [111].

(b) MILLER-BRAVAIS INDEXING SYSTEM

There is an alternative method for defining the hexagonal class, namely the Miller-Bravais system,
which uses four reference axes.
This system uses three co-planar axes of equal length with an angular separation of 120° and a
fourth axis perpendicular to them as depicted in Fig. 4 (a) below.
You will see that the Miller-Bravais unit cell is equivalent to three unit cells of the Miller system.

You will observe that it is only necessary to quote two parameters, the axis lengths a and c, to
define a specific tetragonal or hexagonal crystal as b is equal to a and, in tetragonal, all angles are
right angles, while in hexagonal it is known that α and β are right angles but γ = 60°.
Similarly, only one parameter, axis length a, is needed to fully define a cubic crystal.

~Page 10 of 18~
Fig. 4 Miller-Bravais system (a) reference axes; (b) unit cell, showing equivalence to three Miller cells

The Miller-Bravais notation for the hexagonal crystal system uses four axes of reference and
therefore four indices must be quoted to identify planes and directions.
Examples are given in Fig. 5 below.

Fig. 5 Miller-Bravais indices

~Page 11 of 18~
The four reference axes are OX, OY, OZ and OC.
The top plane of the cell, plane PQRSTU is parallel to the axes OX, OY, and OZ and intercepts them at
infinity, but intercepts the OC axis at C.
The indices of the plane therefore are (0001).
Considering the plane PSXK, this plane intercepts the OX axis at X, the OY axis at K (which is at unit
distance from O but is in the negative direction) and the OC axis at C.
It is parallel to the OZ axis, intercepting it at infinity.

h = OX = 1; k = OY = -1; i = OZ = 0; and l = OC = 1
OX KO ∞ OC

Therefore the indices of plane PSXK are (1101)

To refer to a family of similar directions, brackets 〈 〉 are used, for example, 〈hkl 〉.
Directions in the hexagonal system using the Miller-Bravais system are obtained in a similar
manner to the Miller system.
(Refer to figure for Miller-Bravais indices above.)
Direction Ox would be [1000] and its reciprocal [1000].
Direction OC would be [0001].

ANALYSIS OF METALLIC CRYSTALS

The lattice constants, or parameters, are the lengths of the principal axes of the unit cell.
For cubic crystals, therefore, there is only one constant to be quoted.
The lattice constants of pure metal crystals can directly be related to the atomic diameter of the
element as below:

For face centred cubic, FCC (Fig. 6):

the length of a face diagonal = 2D, where D = an atomic diameter.
If the lattice constant is a, then by Pythagoras

(2D)2 = a2 + a2
4D2 = 2a2
a2 = 2D2
a = D√2

or D = a/√2

Fig. 6 Face-centred cubic cell unit cell. Relation between a and D. (V John p77)

~Page 12 of 18~
Similarly, for body centred cubic (Fig. 7):
the length of the cubic diagonal = 2D.
in this case by Pythagoras
(2D)2 = a2 + 2a2
√(4D2) = √(3a2)
2D = a√3
a = 2D
√3
or D = a √3.
2

Fig. 7 Body-centred cubic cell unit cell. Relation between a and D.

In the close packed hexagonal system there are two lattice constants, a and c (Fig. 8).
From fig. 8 you see that parameter a is equal to one atomic diameter D.
By calculation you deduce that the parameter c is equal to 2h, where h is the height of the regular
tetrahedron of edge length a:

c = 2h
= 2D√2
√3

Fig. 8 Close-packed hexagonal structure with unit cell outlined, and showing relationship between a, c
and h, the height of a tetrahedron.
~Page 13 of 18~
 Fig. 9 (a) (b)

To calculate c:

From Fig. 9(b), consider ΔCXA, a right-angled triangle:

a2 = h2 + x2
But h = c/2

Also from Fig. 9 (b)

Consider ΔOXAˈ, also a right-angled triangle:
Cos 30° = OAˈ = OB/2
XAˈ x
= a/2 = a
x 2x
or x = a/2
Cos 30°

but Cos 30° = √3

2

∴ √3 = a
2 2x
2x√3 = 2a
x= a
√3

∴ a2 = h2 + x2

a2 = c 2 + a 2
2 √3
c2 = 2a2
4 3
c2 = 4(2a2)
3
c = 2a√2
√3

Atomic packing factor for a crystal = volume of atoms

volume of unit cell
~Page 14 of 18~
EXAMPLE 1
Assuming that within metal crystals the atoms can be considered as hard spheres in contact,
determine packing fraction for BCC, FCC and HCP crystal types.

SOLUTION
(a) BCC
Packing fraction
This is the fraction of the total space which is occupied by the spheres.

The length of the diagonal of a cube of edge length, a, is equal to a√3.

In the BCC system the diagonal length is also equivalent to two atomic diameters, 2D.
(Fig. 7 BCC – relation between a and D)

Therefore 2D = a√3 or
a = 2D
√3
The BCC cell contains two atoms
The packing fraction is

volume of 2 atoms = 2 x πD3/6 ∻ 2D 3

volume of unit cell √3
= 2 x πD3 x (√3)3
6 (2D)3
= πD x (√3)3
3

3 8D3
= 0.68

(b) FCC
(i) Coordination number in FCC is 12.
This can be shown by examining the packing in the most densely packed planes, which are
those of the (111) type.
You will see as shown in Fig. 10 below that within such a plane any one atom is in direct
contact with six other atoms.

Fig. 10 Close packing in FCC (111) type plane

(ii) Packing fraction

An atom will also be in contact with three other atoms in each of the planes of similar
packing situated immediately above and below this plane.
The length of the diagonal of a square face in a cube of edge length, a, is equal to a√2.
~Page 15 of 18~
 In an FCC cell this is equivalent to the diameter of two atoms.

So, 2D = a√2 or a = D√2.

An FCC unit cell contains 4 atoms.
(Fig. 6 FCC – relation between a and D)

The packing fraction is

volume of 4 atoms = 4(πD3/6) ∻ D 3
volume of unit cell √2
= 4(πD /6)
3

D 3
√2
= 2(πD3) x (√2)3
3 D3
= 2π(√2) 3

3
= 0.74

(c) CPH/HCP
Packing fraction
The basal planes (0001) are the most closely packed and the atoms in these planes are arranged
in the manner as in the FCC (111) planes.

There are two lattice parameters for the HCP system, a and c.
You will also see in the accompanying figure below that parameter a is equal to one atomic
diameter, D, and that the parameter c is equal to 2h, where h is the height of a regular
tetrahedron of edge length a.
(Fig. 9 HCP – relation between a, c and h)

h = a√2
√3
∴ 2h = 2a√2
√3
=c

The area of a regular hexagon of side equal to a is (a23√3) ∻2 and so the volume of a hexagonal
prism is
½(a2)(3√3) x 2a√2
√3
= 3(a3)(√2)
= 3(D3)(√2) as a = D

A Miller-Bravais HCP cell contains six atoms.

The packing fraction for HCP
= volume of 6 atoms
volume of unit cell
= 6(πD3/6)
3(D3√2)
= πD3
3(D3√2)
= π
3(√2)
= 0.74

~Page 16 of 18~
EXERCISE

~Page 17 of 18~
RESOURCES
1. Engineering Materials, Vol. 1, R. L. TIMINGS
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