Crystallography

MetE 146
 Fields of Metallurgy
Metallurgical Engineering

Extractive Physical Adaptive

Crystallography
Principle of Physical Metallurgy
“Physical metallurgy is concerned with
the physical and mechanical
properties of metals as affected by
composition, structure, processing,
and environmental conditions”
Principle of Physical Metallurgy
PROPERTY = f (STRUCTURES)
Principle of Physical Metallurgy

Microstructure

Property Processing
 Levels of Structure Analysis
► Atomic Structure
 atom,atom bonding, atom
arrangement
► Microstructure
 grains, g.b’s, phase, phase boundaries
► Macrostructure
 volume defects(pores, cracks),
macrograins
Single Atom

► Composed of
nucleus (proton
and neutron) and
electrons
► Electrons w/c
determines the
properties of
elements!
Periodic Table
The Bonded Atom

► when two atoms bond,

they try to maintain a
certain distance
between them
(equilibrium distance)
► At equilibrium distance:
 Frepulsion = Fattraction
 Energy is a minimum!
 Potential Well
► Depth of Potential Well affects:
 Melting Temperature
 Elastic Modulus
 Coefficient of Thermal Expansion
Types of Bonding:
Primary Bond
 Metallic Bond

Some of the implications of the metallic

bond in metallic properties are:
 metal’s conductivity (since electrons are
loose)
 metals ductility (since sea of electrons
act as glue and allow movement of positive
cores)
 Atomic Arrangement
Crystalline vs Amorphous
 Atomic Arrangement:
Crystalline vs Amorphous

All metals (except

Ordered Hg) at room
and Repeated Metallic
Random
temperature is Crystalline
Arrangement Glass
Arrangement
Metallic Glass
Properties of Metallic Glasses

► metallic glasses are created by cooling

molten metal at a rate of 106 C/s
► lack of crystalline structure means that
it lacks crystalline defects, such as
grain boundaries and dislocations
► without these "weak spots", metallic
glasses exhibit extraordinary mechanical
properties, magnetic behavior, and
corrosion resistance
 Crystallography
► Thissubject deals with the arrangement of
atoms within the structures of metals and
alloys and the relationships of the atomic
arrangement to the behavior of metals and
their properties
 Crystallography

Lattice

Crystalline Solid
 Crystallography
► Unit Cell
►LatticeConstants – edge
lengths along major axes
►Interaxial angles – angles
between axes
 Crystallography
► Basic Types of Unit Cells:
Crystal Systems
Crystal Systems
Bravais Lattices
Bravais Lattices
 Principal Metallic Structures

 Fe, Cr, Mo, V, W

 Al, Au, Pb, Ni, Ag, Cu

 Cd, Co, Ti, Zn, Mg

 Unit Cell Parameters
Unit Cell Coordination #Atoms/cell a:R* APF
Number
BCC 8 2 a=4R/√3 0.68

FCC 12 4 a=4R/√2 0.74

HCP 12 6 a=2R 0.74

*find a direction where atoms are touching, then equate the expression for
atom center-to-center distance in terms of a to the equivalent distance in
terms of R
Difference in Stacking Sequence
between HCP and FCC

HCP
(Basal)
2 stacks

FCC
(111)
3 stacks
 Sample Problem
Given the face centered cubic
structure:
Determine:
i) Coordination number
ii) Atoms/cell
iii) a:R
iv) APF
 MILLER INDICES

► notationused for expressing locations,

directions and planes in crystal lattice
systems
 INDEX OF DIRECTIONS
Steps:
1. Determine two points that lie in the direction of
interest
2. Subtract the coordinates of the lead point from the
origin
3. Clear fractions from the difference to give indices in
lowest integers
4. Write indices in square brackets, [uvw], without
commas
5. Negative integer values are indicated by placing a
bar over the integer
 INDEX OF DIRECTIONS

Determine 2 points

Subtract origin
from lead point
0, 1, ½
• Clear Fractions
• Reduce to lowest
terms
½, 0, 0
Express [uvw] and
bar on top for
negative integers
 INDEX OF PLANES
Steps:
1. Identify three points which are intercepts
- if plane is parallel to one axes, intercept is taken
at infinity
- if plane passes through the origin, change the
location of the origin
2. Take the reciprocal of the intercept
3. Clear fractions but do not reduce to lowest
integers
4. Cite planes in parentheses, (hkl); place bar over
negative indices
 INDEX OF PLANES
Determine 3 points
0, 0, 1 (intercepts)

Reciprocate

0, 1, ½
• Clear Fractions
• DO NOT reduce
to lowest terms
½, 0, 0
Express (hkl) and
bar on top for
negative integers
SOME GENERALIZATIONS ON MILLER INDEX
1. [uvw] = n[uvw] e.g. [111] = [222]
2. [uvw]  [u’v’w’] if uu’ + vv’ + ww’ = 0
e.g. [100] is  to [001]
3. (hkl) // n(hkl) e.g. (111)  (222)
4. (hkl)  (h’k’l’) if hh’ +kk’ + ll’ = 0
e.g. (001)  (100)
5. [uvw]  (hkl) if indices are equal
e.g. [111]  (111)
6. [uvw] // (hkl) if hu + kv + lw = 0
e.g. [11-2] // (111)
 Density Calculations
► True Density, ρ:

ρ = Mass/Volume = (nA/VcNa)

Where: n = # of atoms / unit cell

A = atomic mass
Vc = volume of unit cell
Na = Avogadro’s Number (6.022x1023 atoms/mol)
 Density Calculations

Some hypothetical metal has the

simple cubic crystal structure. If its
atomic weight is 74.5 g/mol and the
atomic radius is 0.145 nm, compute
its density.
 Linear Density, L

L = (Nos. of atoms along direction w/in one unit cell)

(Length of unit line)

Determine the linear

density of the [110]
of BCC
 Planar Density, p

p = (Nos. of atoms on a plane w/in one unit cell)

(Area of unit plane)

Determine the planar

density of the [100]
of FCC
 Volumetric Density, v

v = (vol of atoms in one unit cell)

(Vol of one unit cell)

This is also the

APF!!!
 Family of Directions <uvw>
How many members in <110>?

[110] [101] [011]

[ī ī0] [ī 0ī] [0ī ī] Answer:
[ī 10] [ī 01] [0ī1] 12 members
[1ī 0] [10ī] [01ī]
 Family of Planes

Family of Planes {hkl}

- crystal planes that are crystallographically
equivalent (same planar density)
 Sample Problem
How many members are there in {111}?
Answer: 8 planes

(111) (ī11) (1ī1) (11ī)

(ī ī ī) (1 ī ī) (ī1ī) (ī ī1)
 Polymorphism

‘Poly’ = many
‘Morph’ = form

• Capability of some materials to possess

different crystal structures;
• Property changes accompany such
transformation(volume, density)
Graphite vs Diamond
Polymorphism in Fe
 ISOTROPY VS ANISOTROPY

ISOTROPY
- independence of a material’s
properties on crystallographic direction
- same properties in all directions

ANISOTROPY
-having different properties in
different directions
 Interplanar Spacing
► For cubic lattice

a
d hkl 
h k l
2 2 2

where:
dhkl = interplanar spacing
a0 = lattice parameter
h,k,l = miller index of plane
Review of Wave Mechanics
 X-ray Diffraction
► Chieftool for investigating the atomic or
crystal structure of minerals with the use of
X-rays
 Key Points in XRD
► X-rays
 Wavelength is in the
order of the inter-atomic
spacing
 Can be made coherent
and monochromatic

► Minerals
 Definite and ordered
crystal structure
 Key Points in XRD
► Basis for the characterization:

A different diffraction pattern for every

mineral!

Gold Aluminum
X-Ray Diffractometer
Bragg Equation

Where:

d = interplanar spacing
Θ = diffraction angle
λ = wavelength of x-ray
Deriving Braggs Law
Diffraction Pattern