Science of Materials

Science of Materials C

Dr. Andres Marquez

 Science of Materials
Crystal Structures
Crystal structure: spatial arrangement of atoms/ions/molecules within any
given (solid) material.

Materials properties: DIRECTLY related to their crystal structure

CRYSTAL STRUCTURES: many. From relatively simple (some metals) to very

complex ones (some ceramics/polymers).

This course, mostly: common metals/alloys/polymers.

(possibly composites/ceramics).
 Science of Materials
Crystal Structures
(Solid) Materials:
CRYSTALINE: atoms are ORDERLY arranged, situated in a repeating array, separated by
relatively large atomic distances.
ALL METALS ARE CRYSTALS.
Many ceramics & some polymers: semi-crystalline (both crystal & amorphous regions).
crystalline silica (SiO2)

NONCRYSTALLINE (AMORPHOUS): lack of order; atomic distances vary.

MOST POLYMERS. Some ceramics.

noncrystalline silica (SiO2)

 Science of Materials
Crystal Structures
Some terminology:
Crystal Lattice: 3-D array of points coinciding with atom positions.

Lattice parameters: six(6), define any unit cell geometry.

distances a, b, c
angles α, β, γ .

Unit cell: smallest element of any crystal;

basic structural unit or building block;
repetitive unit cells define the crystal structure.
 Science of Materials
Crystal Structures
Example: BCC (body-centered cubic): 2 atoms
Fe(α) - ferrite, Cr, Mo

cubic structures: a = b = c
α = β = γ = 90ᵒ
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Crystal Structures
FCC (face-centered cubic): 4 atoms
Al, Cu, Ni, Pb

cubic structures: a = b = c
α = β = γ = 90ᵒ
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Crystal Structures
HCP (hexagonal closed-packed): 6 atoms
Cd, Mg, Ti, Zn

hexagonal structures: a = b ≠ c
α = β = 90ᵒ , γ = 120ᵒ
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Crystal Structures
Other characteristics of crystal structures:
Coordination number: number of nearest-neighbor or touching atoms
FCC = 12 BCC = 8 HCP = 12

Atomic packing factor (APF) = total atomic volume/unit cell volume

(assuming hard-sphere model)
BCC = 0.68 (68%) FCC = HCP = 0.74 (74%)
 Science of Materials
Metals: crystal structures properties

Theoretical Density, r

Mass of Atoms in Unit Cell

Density = r =
Total Volume of Unit Cell

nA
r =
V C NA

where n = number of atoms/unit cell

A = atomic weight
VC = Volume of unit cell = a3 for cubic
NA = Avogadro’s number
= 6.022 x 1023 atoms/mol
 Science of Materials
Metals: density for Cr
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Polymorphism: more than one crystal structure
Often depends on temperature and pressure

Example: Iron
Fe (α) – ferrite - BCC room temperature;
changes to FCC iron or Fe (γ) – austenite - (when heated)
at 912 ᵒC

Properties are different (e.g., density, APF).

 Science of Materials
Crystal Structures
Other aspects: three (3) numbers (indices) are assigned (CUBIC); for
Hexagonal: four (4) numbers.
Positions: to locate atoms in unit cells.
Directions: to refer specific directions (vectors).
Planes: represent the orientation of the planes.
Important due to:
Metals can present deformation/variation of structural properties
(can cause loss of material/weakness/fracture) when atoms are in
different positions, or when different directions/planes are present.
 Science of Materials
Crystal Structures
Position coordinates: denoted by 3 numbers, separated by commas
(usually); in the x, y, z coordinates (could be fractions of the a, b ,c
distance parameters).

For hexagonal: 4 numbers: q, r, s, t

(first 3 always add up to zero).
 Science of Materials
Crystal Structures
Directions: denoted by 3 numbers, in square brackets, not
separated by commas, [xyz] coordinates. Vectors pointing in a
specific direction (passing the origin). Often, divided by smallest
number to rationalize. Could be negative (e.g.: -1 or 1).

Family of directions: < >

equivalent family <100>

[100]=[100]=[010]=[010]

Similarly: hexagonal 4 numbers: u, v, t, w

(first 3 always add up to zero).
 Science of Materials
Crystal Structures
Planes:
Miller planes/indices: denoted by 3 numbers, in parentheses, not separated by
commas, (hkl) in the xyz coordinates take intercepts inverse/reciprocal of
each number rationalize.
family of planes: {110}; equivalent planes

{(110) (110) (011) (101) (101)}

 Science of Materials
Crystal Structures
Planes (cont’d):
Miller planes (indices): denoted by 3 numbers, in parentheses, not separated by
commas, (hkl) in the xyz coordinates take intercepts inverse/reciprocal of
each number rationalize.
Similarly: family of planes: {}
equivalent family {111}

{(111) (111) (111) (111)}

 Science of Materials
Crystal Structures
XRD: X-Ray Diffraction. Determination of crystal structures. Widely used (e.g.,
development of new materials).
Miller planes are shown
BCC: sum of indices h+k+l must be even.
FCC: individuals h, k, and l could be all either even or odd.

Diffraction pattern for Fe(α)

 Science of Materials
Laboratory:
• Five (5) experiments:
– EXPERIMENT E THE THERMAL EQUILIBRIUM DIAGRAM
• Four alloys of Lead – Antimony (30%-100% Pb. 0%-70% Sb)
– EXPERIMENT R1 CREEP MEASUREMENT
• Alloys, plastics
– EXPERIMENT T: THE TORSION TESTING OF SEVERAL MATERIALS
• Steels, cast irons, brass.

– EXPERIMENT CC CORROSION CHAMBER

• Aluminium samples

– EXPERIMENT CS CORROSION STUDIES

• Aluminium samples.
 Science of Materials
Dr. Andres Marquez
Andres.Marquez@sta.uwi.edu
MYELEARNING
Office Hours
Mondays: 9:00 a.m. – 11:30 a.m.
Tuesdays: 2 :00 p.m. – 5:00 p.m.
Location: 1st floor, chemical engineering, block 13
(open door policy; if available)