Crystal structure

Learning Objective
Students should be able to:
Differentiate between crystalline, noncrystalline, single
crystal and polycrsytal.
Derive the relationship between unit cell edge length
and atomic radius for face centered and body centered
cubic
Compute density and atomic packing factors for crystal
Specify the miller indices for crystallography plane and
direction
Relate the crystal structure with material properties

Fundamental Concept
a crystal structure is a unique
arrangement of atoms in a crystal.
Composed of a unit cell

 Formation crystal structure depends

Chemistry of fluid
Condition under which is being solidified
Ambient pressure

Crystallization-Process forming crystalline

structure.

Crystal Structure
Crystal structure

Crystalline Material

Single Crystal

Noncrsytalline material
(Amorphous)

polycrystal

Crystalline Material
Crystalline material- atoms, molecules or ion
packed in a regularly ordered, repeating pattern,
extending in 3 spatial dimension.
Single crystal -the periodicity of the pattern
extends throughout a certain piece of material.
Polycrystalline material- comprised of many
single crystal or grain

MATERIALS AND PACKING

Crystalline materials...
atoms pack in periodic, 3D arrays
typical of: -metals
-many ceramics
-some polymers
crystalline SiO2
Adapted from Fig. 3.18(a),
Callister 6e.

Noncrystalline materials...
atoms have no periodic packing
occurs for: -complex structures
-rapid cooling
"Amorphous" = Noncrystalline

Si

Oxygen

noncrystalline SiO2

grains

Polycrystalline material
Crystalline

Amorphous

SINGLE VS POLYCRYSTALS
Single Crystals

E (diagonal) = 273 GPa

-Properties vary with

direction: anisotropic.
-Example: the modulus
of elasticity (E) in BCC iron:

Polycrystals
-Properties may/may not
vary with direction.
-If grains are randomly
oriented: isotropic.

E (edge) = 125 GPa

200 m

(Epoly iron = 210 GPa)

-If grains are textured,

anisotropic.
19

Unit cell
Unit cell - smallest structural unit or building
block that can describe the crystal structure.
Repetition of the unit cell generates the entire
crystal.
Primitive unit cell- smallest possible unit cell one
can construct.
Lattice parameters- spacing between unit cells
in various direction.

Unit Cells?

Concept test
which one is
unit cell

Crystal system
Point group of lattice
7 unique crystal system

Cubic
Hexagonal
Tetragonal
Rhombohedral
Orthorhombic
Monoclinic
Triclinic

By adding additional lattice point to 7 basic

shapes form 14 Bravais lattice

Crystal system

Metallic crystal structure

Most found crystal structure in common metal
Body centered cubic (BCC)
Face centered Cubic (FCC)
Hexagonal close-packed (HCP)

Simple cubic (SC)

one lattice point at each of the eight corners
a= lattice parameter
a=2r
n= no. of atom per unit cell
n= 1
coordination no : no of
adjacent atom that touch
atom at lattice point

 Body Centered Cubic (BCC)

4r
3

n=2
coordination no: 8

 Face Centered Cubic (FCC)

a 2r 2

n= 4
coordination no = 12

 Hexagonal Close Packed Structure

c/a =1.633

Atomic Packing Factor (APF)

Efficiency of atomic arrangement in a unit
cell.
no. of atom x vol.of sphere
APF
vol. of unit cell
nVs

Vc

Exercise: calculate APF for SC,BCC and FCC

crystal structure

Theoretical density

no. of atom x atomic weight (g/mol)

3

vol. of unit cell(cm /unit cell) x no.avogadro' s

nA

Vc N A

ex; If a hypothetical metal crystalline

with BCC crystal structure. Calculate
its density. Given A= 26.98
amu/atom, atomic diameter 0.286nm

Polymorphism allotropic

transformation
the ability of a solid material to exist
in more than one form or crystal
structure.
Example: Carbon and iron

Allotropy : iron

Allotropy: Carbon

Graphite

Diamond

Crystallography Direction and

Plane
(by using miller indices)

Crystallography direction
Line between two
point or a vector

Axis

Head
(H)
Tail (T)

Projectio 0
n (H-T)

Enclose
d
Enclosed in
square bracket

[O
O]

Lets do another example

Axis
Head
(H)
Tail (T)
Projectio
n (H-T)

x
1

z
0

0
1

1
-

1
-1

-1

-2

Reductio 2
n (x 2)
Enclose [ 2
d
]

Try it by yourself!!

(0,0,0)

Axis
x y
Head (H)
Tail (T)
Projectio
n (H-T)
Reductio
n (x )
Enclosed [
]

You have to come to the class to get more examples.

Crystallography Plane
The procedure:
1.

If the plane passes through the selected origin

Another parallel plane must be constructed OR

Establish new origin

2.

Determine either the plane is intersects or parallels with three

axes.

3.

Get the reciprocals.

4.

If necessary, reduce the number.

5.

Enclosed with parentheses , ( )

Remember the integer in enclosure is not separated by commas

Example:
Axis
Intercept
s
reciprocal
s
Reductio
n

y
1

0
-

1
-

(if necessary)

Reciprocal: 1/(value)

Enclosed ( 0
0)

Example 2:
Axis
Intercept
s
reciprocal
s
Reductio
n

x
1

y
1

1
-

1
-

(if necessary)

Enclosed ( 1
0)

Try it by yourself!!

(0,0,0)

Axis
x y
Intercept
s
reciproc
als
Reductio
n
(if necessary)

Enclosed (
)
You have to come to the class to get more examples.