Structures of Metals & Ceramics

The properties of a material depends on the arrangement of atoms

within the solid.
In a single crystal the atoms are in an ordered array called the
structure.
A polycrystalline material consists of many crystals. Materials used for
construction or fabrication are usually polycrystalline.
 Amorphous and crystalline materials

A material is crystalline if the atoms display long-range order, i.e. the same
repeating arrangement over-and-over.
The atoms in some materials do not have long-range order. These are
called amorphous or glassy. Most polymers are amorphous, but so are
some ceramics, metals, and forms of carbon.

crystalline SiO2 amorphous SiO2

 Hard-sphere model of crystals
We may show the atoms as points or small spheres connected by lines, or
we may show them as hard spheres of defined diameter in contact with one
another.
For a metal with a face-centered cubic lattice:

Unit cell. When repeated,

generates the entire crystal.
 Metallic Crystal Structures
Bonding is not directional
Minimum energy when nearest-neighbor distances are small.
The electron cloud shields the positive cores from one another.
Metals have the simplest crystal structures.
We will examine the three most common.
Two of their unit cells are based on a cube:

Body-centered cubic (BCC) Face-centered cubic (FCC)

 Atomic Packing Factor (APF)
Volume of atoms in unit cell*
APF =
Volume of unit cell
* assuming hard spheres
APF calculation for a simple cubic structure

volume
atoms atom
a 4
unit cell 1 (0.5a) 3
R=0.5a 3
APF = = 0.52
a3 volume
atoms/unit cell = 8 x 1/8 = 1 unit cell
Body Centered Cubic Structure (BCC)
Examples: Cr, W, Fe(), Ta, Mo
 Atomic Packing Factor for BCC
3a

2a

Close-packed directions:
R length = 4R = 3 a
a

atoms volume
4
unit cell 2 ( 3a/4) 3
3 atom
APF = = 0.68
volume
a3
unit cell
Theoretical Density
Mass of Atoms in Unit Cell
Density = = Total Volume of Unit Cell

nA
=
VC NA

where n = number of atoms/unit cell

A = atomic weight (g/mol)
VC = Volume of unit cell = a3 for cubic
NA = Avogadro constant
= 6.022 x 1023 atoms/mol

8
Example: Theoretical Density of Chromium
Cr is body-centered cubic
A = 52.00 g/mol
R = 0.125 nm
n = 2 atoms/unit cell
a = 4R/ 3 = 0.2887 nm
R atoms
a g
unit cell 2 52.00
mol
=
a3 6.022 x 1023
volume atoms
unit cell mol
theoretical = 7.18 g/cm3
experimental = 7.19 g/cm3
 Face Centered Cubic Structure (FCC)
Examples: Al, Cu, Au, Pb, Ni, Pt, Ag

Atoms only touch along

face diagonals.
 Atomic Packing Factor for FCC

2a
Close-packed directions:
length = 4R = 2 a

atoms volume
4
unit cell 4 ( 2a/4) 3
3 atom
APF = = 0.74
volume
a3
unit cell
This is the maximum achievable APF and
is one of two close-packed structures.
Crystal Systems

a, b, and c are the lattice constants

Only for the cubic system are

the angles all 90o and the lattice
constants all the same.
 Crystal structure
Seven different possible geometries for the unit cell.
There are 14 Bravais lattices, with each point representing the same atom or
collection of atoms.
Pure metals are
usually FCC, BCC or
HCP.
Except for
hexagonal, number
of atoms per unit cell:
1/8 at corners
1/2 at face centers
All of body centered
Point Coordinates in a Lattice
z Point coordinates for the unit cell
111
center are
c
a/2, b/2, c/2

000
y
a b Point coordinates for unit cell
x corner are a, b, c 111

z 2c

Translation by an integer multiple of
lattice constants reaches an
identical position in another unit
b y cell
b
Miller Indices for Crystallographic Directions
z Algorithm
1. If necessary, translate the vector so it starts
at the origin.
2. Read off the end of the vector in increments
of unit cell dimensions a, b, and c.
y 3. Adjust these to the smallest integer values.
4. Enclose in square brackets without commas.

x That is, [uvw]

examples: 1, 0, => 2, 0, 1 => [201]

-1, 1, 1 => [ 111 ] where the overbar represents
a negative index
families of directions <uvw> , for example:
[100 ],[010 ],[001],[ 1 00 ],[0 1 0],[00 1 ] 100
VMSE with examples, problems, exercises
Linear Density of Atoms (LD)
Number of atoms
LD =
Length of direction vector
example: linear density of Al in [110] direction
FCC with a = 0.405 nm

[110]
# atoms
2
LD 3.5 nm1
length 2a

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Three Low-index Planes
 Crystallographic Plane Examples
z
example a b c
1. Intercepts 1 1 c
2. Reciprocals 1/1 1/1 1/
1 1 0
3. Reduction 1 1 0 y
a b
4. Miller Indices (110)
x
z
example a b c
1. Intercepts 1/2 c
2. Reciprocals 1/ 1/ 1/
2 0 0
3. Reduction 2 0 0
y
4. Miller Indices (100) a b
x
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 Planar Density or Packing

Atoms per unit area

Very important for mechanical strength and for
chemical properties.
Essential step is to sketch the plane of interest, and
then use geometry to relate lattice constant to
atomic radius.
For example, iron foil can be used as a catalyst. The
atomic packing of the exposed plane is important.
a) Draw (100) and (111) crystallographic planes
b) Calculate the planar density for each of these planes.

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 Planar Density of (100) -Iron (Ferrite)
For T < 912C the equilibrium structure of iron is BCC.
2D repeat unit

(100) 4 3
a R
3
(from slide 8)

Radius R = 0.1241 nm
atoms
2D repeat unit 1
1 atoms atoms
Planar Density = = 2 = 12.1 = 1.2 x 10 19

area a2 4 3 nm 2
m2
R
2D repeat unit 3
 Planar Density of (111) Ferrite
2a

nit
tu
ea
ep
3
h a

r
2D
2

2
4 3 16 3 2
area 2 ah 3 a 3 R 2
R
3 3
atoms
2D repeat unit 1
atoms = atoms
Planar Density = = 7.0 0.70 x 1019
area 16 3 2
2
nm m2
R
2D repeat unit 3