Lesson 4

Basic Concepts of Crystalline Structure

Outline
1. Unit Cell
2. Metallic Crystal Structures
3. Density Computation
4. Crystallographic Points, Directions and Planes
5. Linear and Planar Densities

Basic Concepts of Crystalline Structure

A crystalline material is one in which the atoms are situated in a repeating or periodic array over large atomic
distances; a long range atomic order exists such that upon solidification, the atoms position themselves in a
repetitive three dimensional pattern in which each atom is bonded to its nearest neighbor atoms (Figure 4.1).
For materials that do not crystallize or this long range atomic order is absent, these materials are non-crystalline
or amorphous materials.

The crystal structure of a material is the manner in which atoms, ions or molecules are spatially arranged. There
is a large number of different crystal structures all having a long range atomic order, it varies from simple
structures of metals to complex one displayed by some ceramics and polymer materials.

The properties of some materials are directly related to their crystal structure. For example, pure magnesium
and beryllium (have the same crystal structure) are much brittle than pure gold and silver that have another
crystal structure. Property differences also exist between crystalline and non-crystalline materials. For example,
non-crystalline ceramics and polymers are optically transparent, while the same materials in crystalline form
tend to be opaque or translucent.

This lesson presents discussions of basic concepts of some common metallic crystal structures.

1. Unit Cell
The atomic order in crystalline solids indicates that small groups of atoms form a repetitive pattern. In
describing a crystal structure, it is convenient to subdivide the structure into small repeat entities called unit
cells. A unit cell represents the symmetry of the crystal structure, wherein all the atom positions in the crystal
maybe generated by translations of the unit cell integral distances along each of its edges. The unit cell is the
basic structural unit or building block of the crystal structure and defines the crystal structure by virtue of its
geometry and the atom positions within. Figure 4.1 shows a unit cell.

unit cell

a) aggregate of many atoms b. hard sphere unit cell c) reduced sphere unit cell
representation
Figure 4.1 The unit cell
(Source: Callister Jr, W.D. (2007). Materials Science and Engineering: An Introduction)

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2. Metallic Crystal Structure
2.1 Face-Centered Cubic Crystal Structure (FCC)
In an FCC crystal structure there are 8 corner atoms and 6 center face atoms. Each corner atom is shared among
eight unit cells, while the center face atom belongs to 2 atoms. Each corner atom is 1/8 of an atom and each
face centered atom is ½ of an atom. The total whole atoms for an FCC crystal structure is 4. Examples of metals
with FCC crystal structure are copper, aluminum, silver, gold, lead, nickel, and platinum. Figure 4.2 shows an
FCC crystal structure.

R
Figure 4.2 Face centered cubic crystal structure
(Source: Callister Jr, W.D. (2007). Materials Science and Engineering: An Introduction)

The cube edge length a and atomic radius R is related through: a = 2R√𝟐

There are two characteristics of a crystal structure:

a. Coordination Number, this refers to number of nearest neighbor or touching atoms.
b. Atomic Packing Factor (APF), this is the sum of the sphere volumes of all atoms within the unit cell divided by
the unit cell volume: APF = volume of atoms in a unit cell / total unit cell volume.

For an FCC crystal structure, the coordination number is 12 and the atomic packing factor is 0.74.

2.2 Body Centered Cubic Crystal Structure (BCC)

In a BCC crystal structure, there are 8 corner atoms and each corner atom is 1/8 of an atom, and 1 whole atom
at the cubic center. The total whole atoms for a BCC crystal structure is 2. Examples of metals with BCC crystal
structure are iron, molybdenum, tantalum, tungsten and chromium. Figure 4.3 shows a BCC crystal structure.

R
Figure 4.3 Body centered cubic crystal structure
(Source: Callister Jr, W.D. (2007). Materials Science and Engineering: An Introduction)

The coordination number of a BCC crystal structure is 8 and the atomic packing factor is 0.68. The unit cell
length a and atomic radius R is related through: a = 4R/ √𝟑

2.3 Hexagonal Close Packed Crystal Structure (HCP)

The HCP assemblage has top and bottom faces of the unit cell which consist of 6 atoms that form regular
hexagons and surround a single atom at the center. The mid plane has 3 additional atoms situated between top

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and bottom plane. There are 12 top and bottom corner atoms, each of the corner atom is 1/6 of an atom. There
are 2 face center atoms, one in the top plane and one in the bottom plane, and each of the center face atom is
½ of an atom. The 3 mid plane atoms are whole atoms. The total whole atoms for HCP crystal structure is 6.
Examples of metals with HCP crystal structure are cadmium, magnesium, titanium, cobalt and zinc. Figure 4.4
shows an HCP crystal structure.

Figure 4.4 Hexagonal close packed crystal structure

(Source: Callister Jr, W.D. (2007). Materials Science and Engineering: An Introduction)

The coordination number of HCP crystal structure is 12 and the atomic packing factor is 0.74. The dimensions a
and c of the unit cell is related as: c/a = 1.633

Example 1. Calculate the volume of an FCC unit cell in terms of the atomic radius R.

Solution:
a. Solve for edge length a
From the right triangle on the face
a2 + a2 = (4R)2 ; a = 2R √2

b. Solve for the volume of the cell

Vc = a3
Vc = a3 = (2R √2 )3 = 16 R3 √2

Example 2. Show that the atomic packing factor for the FCC crystal structure is 0.74.

Solution:
Atoms are considered as sphere, Volume of sphere = 4/3 π R3
APF = volume of atoms in a unit cell / total unit cell volume
APF = Vs/Vc
APF = [(4 atoms) * 4/3 π R3 ] / 16 R3 √2
APF = (16/3 π R3) / 16 R3 √2
APF = π / 3 √2
APF = 0.74
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3. Density Computation
The theoretical density of a metallic solid can be calculated based on the knowledge of crystal structure.
Theoretical density is calculated using this formula: Density (ρ) = nA / Vc NA

where: n = number of atoms associated with unit cell

A = atomic weight
Vc = volume of the unit cell
NA = Avogadro’s number (6.023 x 1023 atoms/mol)

Example 3. Copper has an atomic radius of 0.128 nm, an FCC crystal structure, and an atomic weight of 63.5
g/mol. Compute its theoretical density.

Given: R = 0.128 nm
A of copper = 63.5 g/mol
Cu is an FCC (no of atoms=4)
Vc for FCC = 16R3 √2 (from example 1)
Required: density (ρ)

Solution:
ρ = nA / Vc NA
(4 atoms/unit cell)* (63.5 g/mol)
ρ = [16
√2 (1.28 x 10-8 cm)3 / unit cell) ] * [6.023 x 1023 atoms/mol]
ρ = 8.89 g/cm3

Clicker Exercise 1
1. If the atomic radius of lead is 0.175 nm, calculate the volume of its unit cell in cubic meters.

2. Show that the atomic packing factor for BCC is 0.68.

3. Calculate the radius of tantalum atom, given that Ta has a BCC crystal structure, a density of 16.6 g/cm3, and
an atomic weight of 106.4 g/mol.

4. Crystallographic Points, Directions and Planes

When dealing with crystalline materials, it is often necessary to specify a particular point within a unit cell, a
crystallographic direction or crystallographic plane of atoms. Three numbers or indices are used to designate
the point locations, directions and planes. The basis of determining index values is the unit cell with coordinate
system consisting of three axes (x, y and z) situated at one corner coinciding with the unit cell edge (Figure 4.5).

4.1 Crystallographic Point

The position of any point located within a unit cell may be specified in terms of coordinates as fractional
multiples of the unit cell edge length a, b, and c. The point coordinates are q, r, and s; q is some fractional length
of a along the x axis, r is some fractional length of b along the y axis, and s is some fractional length of c along
the z axis. Point coordinates are not separated by a comma and not enclosed in a parentheses or bracket.

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 Figure 4.5 Manner of determining q, r and s coordinates of point P within the unit cell

Example 4. For the unit cell shown in the sketch below, locate the point having coordinates, ¼ 1 ½.

Solution:
From sketch a, the edge lengths for this unit cell are as follows: a = 0.48 nm; b = 0.46 nm, and c = 0.40 nm. The
given point coordinates are ¼ 1 ½. First move from the origin of the unit cell (point M) qa = ¼ (0.48 nm) = 0.12
nm units along the x axis (to point N) as shown in sketch b. Then proceed rb = 1(0.46 nm) = 0.46 nm units parallel
to the y axis from point N to point O. Finally move from point O, sc = ½ (0.40 nm) = 0.20 nm units parallel to the
z axis to point P. This point P corresponds to the ¼ 1 ½ point coordinates.

Example 5. Specify point coordinates for all atom positions for a BCC unit cell.

Solution:
Point Number Fractional Lengths Point coordinates
x axis y axis z axis
1 0 0 0 0 0 0
2 1 0 0 1 0 0
3 1 1 0 1 1 0
4 0 1 0 0 1 0
5 ½ ½ ½ ½½½
6 0 0 1 0 0 1
7 1 0 1 1 0 1
8 1 1 1 1 1 1
9 0 1 1 0 1 1

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4.2 Crystallographic Directions for Cubic Crystals
A crystallographic direction is defined as a line between two points or a vector. The following steps are used in
the determination of the three directional indices:

1. A vector of convenient length is positioned such that it passes through the origin of the coordinate system.
2. The length of the vector projection on each of the three axes is determined; these are measured in terms of
the unit cell dimensions a, b, and c.
3. These three numbers are multiplied or divided by a common factor to reduce them to the smallest integer
values.
4. The three indices, not separated by commas are enclosed in square brackets [u v w]. The u, v, and w
integers correspond to the reduced projections along the x, y and z axes, respectively.

Figure 4.6 Representation of [100], [110] and [111] direction within a unit cell

Example 6. Determine the indices for the direction shown in the sketch.

Solution:
axes x y z
indices u v w
Projections a/2 b 0c
Projections ½ 1 0 (multiply by 2 to reduce to smallest integer)
Reduction 1 2 0
Enclosure [120]

Example 7. Draw the [1 ī 0] direction within a cubic unit cell.

Solution:
First construct a unit cell and coordinate axes system. Locate the origin of the coordinate system, point O, the
origin is located at one corner of the cube (refer to sketch below). This problem is solved by reversing the
procedure in Example 6.

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Axes x y z
Indices u v w
Enclosure 1 ī 0 (index with negative sign above it means opposite
direction of positive value and since the values are small
integers, reduction is unnecessary)
Projections 1 -1 0
Projections 1a -1a 0a

4.3 Crystallographic Directions of Hexagonal Crystals

Crystallographic directions for crystals having hexagonal symmetry utilizes four axes, a1, a2, a3 and z (Figure
4.7) and the Miller-Bravais coordinate system which contains four indices [u v t w]. The three index system in
cubic crystals is converted to 4 index system. The indices [u’ v’ w’] is converted to [u v t w]. To accomplish this
conversion, the following formulas are used:

u = 1/3 (2u’ –v’)

v = 1/3 (2v’ – u’)
t = -(u +v)
w = w’

Figure 4.7 Coordinate axis system for hexagonal unit cell

Example 8. Determine the indices for the direction shown in the hexagonal unit cell in the sketch below.

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Solution:
a. Determine the point of origin C

b. Determine projections along a1 axis, a2 axis and z axis

Projections in a1 axis is a= 1 the projection in a1 axis is u’ = 1
Projections in a2 axis is a= 1 the projection in a2 axis is v’ = 1
Projections in z axis is c =1 the projection in z axis is w’ = 1

c. Calculate u, v, t, and w.
u = 1/3 (2u’-v’) = 1/3 (2*1 -1) = 1/3
v = 1/3(2v’-u’) = 1/3 (2*1 -1) = 1/3
t = - ( u+v) = - (1/3 + 1/3) = -2/3
w = w’ =1

d. Reduce the indices u, v, t, w by multiplying the indices by 3.

u = 1/3 *3 =1
v = 1/3 * 3 = 1
t= -2/3 * 3 = -2
w=1*3=3

e. Enclosure [1123]

4.4 Crystallographic Planes

The orientation of planes for a crystal structure are represented in a similar manner. Again, the unit cell is the
basis of the three-axis coordinate system with plane indices h, k, and l. The steps in determining the indices are
as follows:

1. If the plane passes through a selected origin, another plane maybe constructed within the unit cell, or a new
origin must be established at the corner of another unit cell.
2. At this point the crystallographic plane either intersects or parallels each of the three axes; the length of the
planar intercept for each axis is determined in terms of the lattice parameters a, b, & c.
3. The reciprocals of these numbers are taken. A plane that parallels an axis may be considered to have an infinite
intercept, and therefore a zero index.
4. If necessary, these three numbers are changed to the set of smallest integers by multiplication or division by
a common factor.
5. Finally the integer indices not separated by commas are enclosed within parentheses (h k l).

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Figure 4.8 Representations of a series of (a) (001), (b) (110), and (c) (111) crystallographic planes
(Source: Callister Jr, W.D. (2007). Materials Science and Engineering: An Introduction)

Example 9. Determine the indices for the plane shown in the sketch below.

Solution:
a. Since the plane passes through the selected origin O, a new origin is chosen O’ (refer to figure b).
b. The plane is parallel to x axis so intercept along x axis is ∞a.
c. With reference to the new origin O’, intercepts along y axis is –b and along z axis is c/2.

x y z
Intercepts ∞a -1b ½c
Intercepts (in terms of lattice parameters) ∞ -1 ½
Reciprocals 0 -1 2
Reductions (unnecessary because the numbers are small integers already)
Enclosure (012)

Example 10. Construct a (0 ī 1) plane within a cubic unit cell.

Solution:
a. Construct the unit cell and indicate the three axes system and the point of origin (refer to figure a).

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b. Remove parentheses of the indices 0 ī 1
c. Take the reciprocals ∞ -1 1
d. The intercept in the x axis is infinity (∞), this means that the plane parallels the x axis, it intersects the y axis
at – b and intersect the z axis at c. The plane is drawn as in figure b.

5. Linear and Planar Densities

Linear density (LD) is defined as the number of atoms per unit length whose centers lie on the direction vector
for a specific crystallographic direction. While, planar density (PD) is the number of atoms per unit area that are
centered on a particular crystallographic plane.

LD = number of atoms centered on direction vector / length of direction vector

PD = number of atoms centered on a plane/ area of plane

Example11.Calculate the linear density for direction [110] and planar density for the plane (110) of FCC crystal
structure.

Solution:
a. Linear density for direction [110]

There are 3 atoms centered on the direction vector, atoms XYZ. Atoms X Y (corner atoms) are ½ of an atom and
atom Y lies entirely within the unit cell. The total number of atoms is 2. The length of the direction vector is 4R.

LD110 = Number of atoms centered on the direction vector/ length of direction vector
LD110 = 2 atoms/ 4R = 1/2R

b. Planar density for plane (110)

Although there are six atoms centered on the plane (atoms ABCDEF), atoms ACDF are only ¼ of an atom and
atoms BE are ½ of an atom, so the total whole atoms are 2. The area of the plane is the product of length and
width. The length is 4R and the width is the edge length a=2R√2 .

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PD110 = number of atoms centered on a plane/ area of plane
PD110 = 2 atoms/ 8R2 √2 = 1 / 4R2 √2

Clicker Exercise 2
1. List the point coordinates for all atoms that are associated with the FCC unit cell.

2. Within a cubic unit cell, sketch the following directions: a) [101]; b) [211]; c) [313]

3. Compute the linear density for the direction [110] and planar density for the plane (110) of BCC crystal
structure.

Reference
1. Callister Jr, W.D. (2007). Materials Science and Engineering: An Introduction. John Wiley and Sons, Inc.

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