Chap 3

Atomic arrangements
• Arrangements of atoms play an important role in
determining the microstructure and properties
of a material.
• The main objectives of this chapter are to
• (a) learn to classify materials based on atomic
ionic arrangements; and
• (b) describe the arrangements in crystalline
solids according to the concepts of the lattice,
basis, and crystal structure.
Short-Range Order versus Long-Range Order
 Crystalline Materials
• Long range order materials known as crystalline
material.
• If a crystalline material consists of only one large crystal,
we refer to it as a single crystal. Single crystals are useful
in many electronic and optical applications. For example,
computer chips are made from silicon in the form of
large (up to 12 inch diameter) single crystals.
• Crystalline materials with more than one crystal are
known as polycrystalline materials. A polycrystalline
material is composed of many small crystals with varying
orientations in space. These smaller crystals are known
as grains. The borders between crystals, where the
crystals are in misalignment, are known as grain
boundaries
 Lattice, Basis, Unit Cells, and Crystal
Structures
• To describe the three-dimensional arrangements of
atoms in a crystal, We will refer to these as the
lattice and basis concept and the unit cell concept.
• There are only fourteen unique ways to arrange
points in three dimensions. These unique three
dimensional arrangements of lattice points are
divided into seven crystal systems and known as
the Bravais lattices. The fourteen Bravais lattices
are shown in Figure below
• A unit cell for a crystal structure is the single
repeat unit that, when duplicated and
translated, reproduces the entire crystal
structure.
• The actual closed packed hexagonal unit cell is
shown below
 Lattice Parameters and Interaxial Angles

• The lattice parameters are the axial lengths or

dimensions of the unit cell and are named as
a, b, and c. The angles between the axial
lengths, known as the interaxial angles, are
denoted by the Greek letters α, β, and γ. α is
the angle between the lengths b and c, β is the
angle between a and c, and γ is the angle
between a and b as shown in the figure below.
A cubic unit cell with an atom at each corner is
fully specified by the following information:
• Axial lengths: a = b = c
• Interaxial angles: α = β = γ = 90°
• Atomic coordinate: (0, 0, 0)
• Number of atoms in the cubic unit cell is as
follows:
• Simple cubic: 1 atom/unit cell
• BCC: 2 atoms/ unit cell
• FCC: 4 atoms/unit cell
 Atomic Radius versus Lattice Parameter

• Directions in the unit cell along which atoms

are in continuous contact are close-packed
directions. we use these directions to calculate
the relationship between the apparent size of
the atom and the size of the unit cell. The
following example illustrates how the
relationships between lattice parameters and
atomic radius are determined.
• For simple cubic, a0 = 2r.
• In BCC structures, atoms touch along the body
diagonal, which is √3 a0 in length.
 Coordination Number

• The coordination number is the number of

atoms touching a particular atom, or the
number of nearest neighbors for that particular
atom. This is one indication of how tightly and
efficiently atoms are packed together.
• The coordination number of Simple cubic
structure is 6. The coordination number of
B.C.C. is 8. Each atom in the FCC structure has a
coordination number of 12, which is the
maximum.
 Packing Factor
• The packing factor or atomic packing fraction is
the fraction of space of the unit cell occupied by
atoms.

• The packing factor in the FCC unit cell = 0.74 is

the most efficient packing possible. BCC cells
have a packing factor of 0.68, and SC cells have a
packing factor of 0.52.
• Example: Calculate the packing factor for the
FCC unit cell.
• Sol:
 Points, Directions, and Planes in the Unit
Cell
• Coordinates of Points: Distance is measured in terms of the
number of lattice parameters we must move in each of the x,
y, and z coordinates to get from the origin to the desired
point. The coordinates are written as the three distances, with
commas separating the numbers.
 Directions in the Unit Cell
• Certain directions in the unit cell are of particular importance.
• Miller indices for directions are used to describe these directions. The
procedure for finding the Miller indices for directions is as follows:
• 1. Using a right-handed coordinate system, determine the coordinates of
two points that lie on the direction.
• 2. Subtract the coordinates of the “tail” point from the coordinates of the
“head” point to obtain the number of lattice parameters traveled in the
direction of each axis of the coordinate system.
• 3. Clear fractions and or reduce the results obtained from the subtraction
to lowest integers.
• 4. Enclose the numbers in square brackets [ ]. If a negative sign is produced,
represent the negative sign with a bar over the number. The following
example illustrates a way of determining the Miller indices of directions:
• Example: Determine the Miller indices of
directions A, B, and C in the figure below:
• Direction A
• 1. Two points are 1, 0, 0, and 0, 0, 0
• 2. 1, 0, 0 - 0, 0, 0 = 1, 0, 0
• 3. No fractions to clear or integers to reduce
• 4. [100]
• Direction B
• 1. Two points are 1, 1, 1 and 0, 0, 0
• 2. 1, 1, 1 - 0, 0, 0 = 1, 1, 1
• 3. No fractions to clear or integers to reduce
• 4. [111]
• Direction C
• Several points should be noted about the use of Miller indices for
directions:
• 1. Because directions are vectors, a direction and its negative are
not identical;
• [100] is not equal to [100] (with negative sign written as a bar over
the number). They represent the same line, but opposite directions.
• 2. A direction and its multiple are identical; [100] is the same
direction as [200].
• 3. Certain groups of directions are equivalent; they have their
particular indices because of the way we construct the coordinates.
For example, in a cubic system, a [100] direction is a [010] direction
if we redefine the coordinate system as shown in the figure below.
We may refer to groups of equivalent directions as directions of a
form or family. The special brackets< > are used to indicate this
collection of directions. All of the directions of the form <110> are
listed in the table below. We expect a material to have the same
properties in each of these twelve directions of the form <110>
 Planes in the Unit Cell
Certain planes of atoms in a crystal also carry particular significance. For example,
metals deform along planes of atoms that are most tightly packed together.
• Miller indices are used as to identify these important planes, as described in the
following procedure.
• 1. Identify the points at which the plane intercepts the x, y, and z coordinates in
terms of the number of lattice parameters. If the plane passes through the
origin, the origin of the coordinate system must be moved to that of an adjacent
unit cell.
• 2. Take reciprocals of these intercepts.
• 3. Clear fractions but do not reduce to lowest integers.
• 4. Enclose the resulting numbers in parentheses (). Again, negative numbers
should be written with a bar over the number.
• The following example shows how Miller indices of planes can be obtained.
• Example: Determine the Miller indices of planes A, B, and C in the figure below.
• SOLUTION:
Several important aspects of the Miller indices for planes should be noted:
• 1. Planes and their negatives are identical (this was not the case for
directions) because they are parallel. Therefore  
• 2. Planes and their multiples are not identical ( this is the opposite of
what we found for directions).
• 3. In each unit cell, planes of a form or family represent groups of
equivalent planes that have their particular indices because of the
orientation of the coordinates.
• We represent these groups of similar planes with the notation {}. The
planes of the form {110} in cubic systems are shown in Table below.
• 4. In cubic systems, a direction that has the same indices as a plane is
perpendicular to that plane.
 Planar Density and Packing Fraction

• The planar density is the number of atoms per

unit area with centers that lie on the plane.
• The packing fraction is the fraction of the area
of that plane actually covered by these atoms.
Close-Packed Planes and Directions