Structure

The structure of a material usually relates to the

arrangement of its internal components.

subatomic atomic microscopic macroscopic

Electrons within Organization Large groups of

Structural elements
individual atom of atoms or atoms, direct
may be viewed
and interaction molecules related observation
with naked eye
with nuclei to one another by microscope
 Property
Property is a material trait in terms of the kind and
magnitude of response to a specific imposed stimulus.
thermal mechanical deteriorative

electrical magnetic optical

Processing: different ways for shaping materials into useful

components or changing their properties.

Performance: a function of a material’s properties.

POLYCRYSTALLINE MATERIALS
• “Nuclei” form during solidification, each of which grows into crystals
 ENERGY AND PACKING
• Dense, regular packing

• Non dense, random packing

Dense, regular-packed structures tend to have lower energy

 CRYSTAL SYSTEMS

• Based on shape of unit cell ignoring actual atomic

locations
• Unit cell = 3-dimensional unit that repeats in space
• Unit cell geometry completely specified by a, b, c & a, b, g
(lattice parameters or lattice constants)
• Seven possible combinations of a, b, c & a, b, g, resulting
in seven crystal systems
CRYSTAL SYSTEMS
BCC Lattice
FCC lattice
NaCl Structure
Diamond Crystal Structure
Zinc Blende structure
 Graphite Diamond
• Structure of Carbon
Charcoal
Hexagonal ice crystal,
Each molecule linked to four others.
Molecules arrange themselves as stacks of
Hexagonal rings.
SIMPLE CUBIC STRUCTURE (SC)
• Cubic unit cell is 3D repeat unit
• Rare (only Po has this structure)
• Close-packed directions (directions along which atoms touch each other)
are cube edges.
• Coordination # = 6
(# nearest neighbors)

(Courtesy P.M. Anderson)

 BODY CENTERED CUBIC
STRUCTURE (BCC)
• Coordination # = 8

Adapted from Fig. 3.2,

(Courtesy P.M. Anderson) Callister 6e.

• Close packed directions are cube diagonals.

--Note: All atoms are identical; the center atom is shaded
differently only for ease of viewing.
 FACE CENTERED CUBIC
STRUCTURE (FCC)
• Coordination # = 12

Adapted from Fig. 3.1(a),

(Courtesy P.M. Anderson) Callister 6e.

• Close packed directions are face diagonals.

--Note: All atoms are identical; the face-centered atoms are shaded
differently only for ease of viewing.
 VOLUME, PLANAR, AND LINEAR
DENSITY

Volume density --
mass/unit cell
Volume density of metal =  v =
volume/unit cell

Planar density --
# atom centers intersected
Planar atomic density =  p =
selected area of plane

Linear Atomic density --

# atom diameters intersected
Linear atomic density =  l =
selected length of line
 THEORETICAL DENSITY, 

Example: Copper
Data from Table inside front cover of Callister (see previous slide):
• crystal structure = FCC: 4 atoms/unit cell
• atomic weight = 63.55 g/mol (1 amu = 1 g/mol)
• atomic radius R = 0.128 nm (1 nm = 10 -7cm)

Result: theoretical Cu = 8.89 g/cm3

Compare to actual: Cu = 8.94 g/cm3
Identification of Direction and
Planes
-Properties vary with direction:

-Example: the modulus of elasticity

(E) in BCC iron:
 ATOMIC PACKING FACTOR
• Fill a box with hard spheres
– Packing factor = total volume of spheres in
box / volume of box
– Question: what is the maximum packing factor
you can expect?
• In crystalline materials:
– Atomic packing factor = total volume of atoms
in unit cell / volume of unit cell
– (as unit cell repeats in space)
 ATOMIC PACKING FACTOR

a
R=0.5a

close-packed directions
contains 8 x 1/8 =
1 atom/unit cell
Adapted from Fig. 3.19,
Callister 6e.
Lattice constant
• APF for a simple cubic structure = 0.52
ATOMIC PACKING FACTOR: FCC

Unit cell contains:

6 x 1/2 + 8 x 1/8
= 4 atoms/unit cell
a
Adapted from
Fig. 3.1(a),
Callister 6e.

• APF for a body-centered cubic structure = p/(32) = 0.74

(best possible packing of identical spheres)
ATOMIC PACKING FACTOR: BCC

Unit cell contains:

1 + 8 x 1/8
= 2 atoms/unit cell
R
Adapted from a
Fig. 3.2,
Callister 6e.

• APF for a body-centered cubic structure = p3/8 = 0.68

 COMPARISON OF CRYSTAL
STRUCTURES

Crystal structure coordination # packing factor close packed directions

• Simple Cubic (SC) 6 0.52 cube edges

• Body Centered Cubic (BCC) 8 0.68 body diagonal

• Face Centered Cubic (FCC) 12 0.74 face diagonal

• Hexagonal Close Pack (HCP) 12 0.74 hexagonal side

 DEFECTS IN CRYSTALS

 Point defects
 Line defects
 Surface Imperfections

PROPERTIES

Structure sensitive Structure Insensitive

E.g. Yield stress, Fracture toughness E.g. Density, elastic modulus

CLASSIFICATION OF DEFECTS BASED ON DIMENSIONALITY

0D 1D 2D 3D
(Point defects) (Line defects) (Surface / Interface) (Volume defects)

Surface Twins
Vacancy Dislocation
Interphase Precipitate
Impurity
boundary
Faulted
Frenkel Grain
region
defect boundary
Twin Voids /
Schottky
boundary Cracks
defect
Stacking
faults
Vacancy

 Missing atom from an atomic site

 Atoms around the vacancy displaced
 Tensile stress field produced in the vicinity

Tensile Stress
Fields ?
 Relative
size
Interstitial
Compressive
Impurity Stress
Fields
Substitutional

Compressive stress
fields

 SUBSTITUTIONAL IMPURITY Tensile Stress

 Foreign atom replacing the parent atom in the crystal Fields
 E.g. Cu sitting in the lattice site of FCC-Ni
 INTERSTITIAL IMPURITY
 Foreign atom sitting in the void of a crystal
 E.g. C sitting in the octahedral void in HT FCC-Fe
 Ionic Crystals

 Overall electrical neutrality has to be maintained

Frenkel defect

 Cation (being smaller get displaced to interstitial voids

 E.g. AgI, CaF2
 Schottky defect

 Pair of anion and cation vacancies

 E.g. Alkali halides
• Number of vacancies in any material is given
by  H f 
n  N Aexp   
 RT 
• NA- Avagadro number
• - Enthalpy of formation
• R – Gas Constant (8.314J/mol/K)
• T – Absolute temperature

• Find the number of vacancies in Aluminum at

-2730C, 270C and 6600C. ( 68kJ/mol)
 and termed as activation energy (Q).

This is responsible for the CREEP in materials.

DIFFUSION: “The mass flow process by which atoms change
their positions relative to their neighbours in a given phase
under the influence of gradient.”
Gradient: Thermal, Electrical, Magnetic, Concentration, Stress
 Nonsteady State Diffusion
• The concentration of diffusing
species is a function of both time
and position C = C(x,t). More likely
scenario than steady state.
• In this case, Fick’s Second Law is
used.
C C2

Fick’s Second Law D 2

t x

50
 Types of Diffusion
• Volume diffusion – within the atomistic
site, energy required is high
• Grain Boundary – along the interfaces of
grains, energy required is medium
• Surface diffusion – along the surface,
energy required is low compare to other
above two diffusionprocess.