Atomic Arrangements

Outcomes and Expectations

Learn classification of material based

on atomic/ionic arrangements

Describe the arrangements in

crystalline solids based on lattice,
basis and crystal structure
 Crystal Structures
A crystalline material is defined as where the atoms
are in an 3-dimensional repeating or periodic array over
large distances
a lattice is 3-dimensional array of points which usually
correspond to the atomic positions in a crystal
structure
an amorphous material is where no long-range order
exists
the properties of solids depend on the atomic
arrangement whether crystalline or amorphous
the hard sphere model is used to describe the
crystalline structure
the unit cell is the smallest 3-dimensional repeat unit
of a crystal structure and is the basic building block
 Metallic Crystal Structures
Atomic bonding is non-directional with free valence electrons (electrical
conduction)

common structures in metals are:

face-centred cubic (FCC)
body-centred cubic (BCC)
hexagonal close packed (HCP)
face-centred cubic (FCC)
4 atoms/unit cell
atoms touch along face diagonals
atomic packing factor = 0.74

body-centred cubic (BCC)

2 atoms/unit cell
atoms touch along body diagonals
atomic packing factor = 0.68

hexagonal close packed (HCP)

c/a ratio is ideally 1.633
atomic packing factor = 0.74
 Lattice parameter vs atomic
radius

a0 = 2r a0 = 4r a0 = 2r2
3
 Packing factor
(number of atoms/cell) (volume of each atom)
Packing factor =
(volume of unit cell)

Density
(number of atom/cell) (atomic mass)
Density =
(volume of unit cell) (Avogadros number)
Density of BCC Iron:
Atoms/cell = 2
a0 = 0.2866 nm
Atomic mass = 55.847 g/mol
Avogrado numbers = 6.02x1023 atoms/mol

= 7.882 g/cm3

Measured density is 7.870 g/cm3

What causes this difference?

 Polymorphism and Allotropy

material can have more than one crystal

structure
change in structure (phase) is
polymorphism
C (carbon) graphite and diamond (high
pressure phase)
Fe (BCC) Fe (FCC) at 910oC
change in structure with temperature
(or pressure) is called allotropy
 Volume changes in polymorphs of steel

BCC FCC
Atoms/cell = 2 Atoms/cell = 4
a0 = 0.2863 nm a0 = 0.3591 nm

VBCC unit cell = 0.023467 nm3

VFCC unit cell = 0.046307 nm3

(0.046307) - (0.023467 * 2)
Volume change/atom =
(0.023467 * 2)
= -1.34%
Steel contracts on heating!
Crystallographic Directions
Use a 3 Cartesian co-
ordinate system
x,y and z
not necessarily mutually
perpendicular
a crystallographic direction
is a vector between 2
points
use 3 indices to define the
direction
indices can be both positive
and negative and so are
different
 Steps to Determine Crystallographic
Directions
1. A vector of conventional length is positioned so that it passes
through the origin. Any vector may be translated through the
lattice without alteration, if parallelism is maintained.
2. The length of each vector projection on each of the 3 axes is
determined and measured in terms of the unit cell dimensions.
3. These values are multiplied or divided by common factors to
reduce to smallest common integers
4. The resulting indices are enclosed in square brackets: [uvw]
once established, negative and positive convention must be
maintained-bar over integer indicates a negative index
groups or families of directions are enclosed in <uvw>, e.g.

100 [100], [ 1 00], [010], [0 1 0], [001] & [00 1 ]

 Crystallographic Planes
Basis is the unit cell
use a 3 co-ordinate
system, as for
directions
Miller indices are (hkl)
parallel planes have the
same (hkl)s
for cubic crystals,
planes and directions
with the same indices
are perpendicular to
one another
Determination of Indices of Planes
1. If the plane runs through the origin, move the
origin or plane.
2. Obtain the intercept of the plane in terms of a,b
and c. If parallel take as infinity
3. Take reciprocals of these numbers.
4. Reduce to the smallest integers by multiplication
or division using a common factor.
5. Enclosed resulting integers in (hkl).
family of planes are enclosed in braces {hkl}
for example in cubic crystals:
{111} 111 , 1 1 1 , 1 11, 1 1 1 , 11 1 , 1 1 1, 1 1 1 ,&1 1 1
 Linear and Planar Densities
Atomic arrangement and packing on (100) is different for
BCC versus FCC
planar density is the fraction of the crystallographic
plane covered by atoms
linear density is the fraction of the line length in a
crystal direction occupied by atoms
in both cases the plane or line must pass through the
atom centres
important in plastic deformation or slip

(110) plane
 Close-Packed Structures
Both FCC and HCP have
close-packed structures
APF = 0.74
this is the most efficient
packing attainable with
same sized spheres
in a close packed planes
there are 3 positions
available: A, B or C
triangular depressions
second layer is chosen to
arbitrarily go in the B
position
Difference in Packing of FCC and
HCP

HCP FCC
 aggregation of many unit
Anisotropy cells is a single crystal
single crystals are
important in:
electronics, e.g. Si
semiconductor wafers
gas turbine blades
(limits creep)
properties are
anisotropic
e.g. elastic modulus is
dependant on the
crystallographic
direction
Polycrystalline Most materials are polycrystalline
and are made of many single crystals
Materials during solidification the crystals
nucleate and grow from the liquid in
a random orientation
the grains impinge on each other
when solidification is complete
junction of grains are grain
boundaries
if grains are totally random in a
polycrystalline material, then have
isotropic properties
individual grains are anisotropic
though
 Non-crystalline Materials
Non-crystalline materials are ones which show no long-
range order in their structure and are amorphous
structure is similar to that of liquids- supercooled liquids
silica (SiO2) can either be crystalline (Quartz) or
amorphous (Silica Glass)
slight change in bond angles causes long-range order to be
lost and become amorphous

Crystalline Amorphous
silica silica
 Suggested lectures

Callister (7th edidion)

Section 3.2-3.6; 3.8-3.15; 3.17
 Problems
1. A metal having a cubic structure has a density of 2.6 g/cm3, an atomic weight of 87.62 g/mol and a
lattice parameter of 60.849 nm. One atom is associated with each lattice point. Determine the crystal
structure of the metal.

2. A typical paper clip weighs 0.59g and consists of BCC iron. Calculate the number of unit cells and the
number of atoms in the paper clip.

3. -Mn has a cubic structure with a0=0.8931 nm and a density of 7.47g/cm3. -Mn has a different cubic
structure with a0=0.6329nm and a density of 7.26g/cm3. The atomic weight of manganese is
54.938g/mol and the atomic radius is 0.112nm. Determine the percent volume change that would occur
during the phase transformation.

4. Determine the indices for the directions 5. Determine the indices for the planes in the
in the following cubic unit cell following cubic unit cell.