Structure of Materials

Polycrystalline Materials

Scale: field of view is 1 mm from left to right
1. Metallic alloys: e.g. brass
Polished surface of brass treated with a chemical etchant to reveal the individual grains 
and the boundaries between them. 
The photograph was taken using a camera attached to a reflected light microscope.

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 Polycrystalline Materials

Scale: field of view is 3 mm from left to right
2. Rocks: e.g. basalt
(Taken using a camera attached to a transmitted light microscope, and the slide was of a piece 
of basalt cut into a thin slice approximately 30 μm thick)

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 Two-phase intergrowths: e.g. Fe-rich and Ni-rich plates in iron meteorites

Iron meteorites contain single crystals of Fe‐rich iron‐nickel alloy up to ~1 m across. The two phase intergrowth 
texture observed within each crystal (“microstructure”) develops by precipitation of an Fe‐rich phase from a Ni‐
rich phase during slow cooling (at a rate of a few hundreds of degrees centigrade per million years) in the cores 
of asteroids. This was the first metallic microstructure discovered ‐ by Alois de Widmannstaten in 1815. The 
characteristic triangular pattern is known as Widmannstaten pattern. The extreme coarseness of the 
microstructure means that it can be seen with the unaided eye.

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 Two phase intergrowth texture (microstructure) in steel

• Microstructure in a sample of steel (containing 1.4 wt% C) taken using a 
reflected light microscope
• The thin lamellae consist of a compound of iron and carbon set in a matrix 
of almost pure iron. 
• The microstructure is known as pearlite because of its ʺmother of pearlʺ‐
like iridescence arising from optical diffraction effects.
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 A (Brief, Biased & Incomplete) History of the Study of Materials
Stone age Fred Flintstone et al. Discovery of the usefulness of minerals: first engineers?
300 BC  Epicurus ʺThe world is a series of fortuitous combinations of atomsʺ ...
96‐55 BC  Lucretius ... writes a poem about it (De rerum natura).

1540  Biringuccio observes perfect pyrite cubes

1546  Agricola writes first mineralogy textbook
1550  Cardanus proposes form of crystals in terms of close‐packed spheres

1611  Kepler explains snow crystals in terms of hexagonal packed spheres

1669  Steno Bartholinus observes constancy of interfacial angles
Notes double refraction in calcite
1672  Boyle publishes An Essay about the Origin and Virtues of Gems
1690  Huygens explains shape of calcite crystal in terms of regular packing of spheres

1755  Boscovich suggests crystals formed by points linked by attractive and repulsive forces

1756  Aepinus studies pyroelectricity in tourmaline
1767  Westfield suggests calcite is composed of tiny rhombohedra (unit cells)
1801  Haüy presents geometrical crystallography in Traité de Minéralogie
1804  Weiss discusses anisotropy and the zone law
1808  Dalton publishes his atomic theory A New System of Chemical Philosophy
1812  Biot describes anisotropic interactions of light in crystals

[Ref: Historical Atlas of Crystallography, ed. J Lima‐de‐Faria, IUCr, Kluwer, 1990]
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 A (Brief, Biased & Incomplete) History of the Study of Materials

1822  Mohs formulates the 7 crystal systems

1825  Whewell proposes inverse indices for planes
1834  Neumann links symmetry of crystals to physical properties
1839  Miller popularizes Whewellʹs work using hkl
1850  Bravais Lattice theory, 14 unique lattices

1888  Reinitzer discusses Liquid Crystals

1890  Voigt Piezoelectric theory
1895  Röntgen discovers X‐rays
1909  Madelung Theory of ionic crystals
1912  Laue discovers X‐ray diffraction of crystals
1913  W L Bragg shows first X‐ray diffraction determination of atomic structure of a 
crystal
Ewald proposes reciprocal lattice 

[Ref: Historical Atlas of Crystallography, ed. J Lima‐de‐Faria, IUCr, Kluwer, 1990]
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 Some early indications that crystals are made up of small, regular and
repeating units

Steno’s work
Steno’s drawings of various Quartz (SiO2) and Hematite (Fe2O3) crystals, 
illustrating the constancy of face angles.
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 Huygens’s work

Calcite

The shape of crystals of calcite (left figure) could result from the regular 
stacking of equal spheroids (right figure).

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 Point Lattice

No regular arrangement

Regular arrangement with

identical neighbourhood

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 Point Lattice

b
γ
a

Periodic array of points in space with each point having identical neighborhood

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 Point Lattice

B B

A A

Not A Point Lattice! Is A Point lattice

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 Motif and Lattice

Motif can be defined as a 
unit of pattern. For a 
crystal, it is an atom, an ion 
or a group of atoms or ions 
or a formula unit or 
formula units.

Crystal structure = Point lattice + Motif

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 Concept of Motif or Basis

Motif  Motif 
(or basis or formula unit) (or basis or formula unit)

Replace the point in the point lattice with a Motif or Basis (an object), for 
example with atoms in a crystal lattice

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 Unit Cells

From Solid State Physics, C. Kittel

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 Unit Cells
• Smallest repeatable unit
• Many unit cells can be formed by As shown by cell vectors
• Choice of cell is not unique
• Lattice vector R can be represented as
R = n1a1 + n 2a 2 + n 3a3
• Lattice parameters are usually defined as
– Lattice Translations a, b, and c
– Angle α,β, and γ

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 Primitive vs Non-Primitive Unit Cell

Primitive unit‐cell: Consists of one lattice point
Non‐primitive cell: More than one lattice points / unit cells

Volume of NP Cell = No of Motif x Volume of Primitive Unit Cell

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 +

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 Cubic; a=b=c, α=β=γ=90° Hexagonal;
Rhombohedral; a=b≠c, α=β=90°,
a=b=c, α=β=γ≠90° γ=120°
Crystal Systems
&
Bravais Lattices

Tetragonal; a=b≠c, α=β=γ=90°

Monoclinic; a≠b≠c, α=γ=90°≠β

Triclinic
Orthorhombic; a≠b≠c, α=β=γ=90° a≠b≠c; α≠γ≠β≠90°
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 Patterns for home work

• Draw the primitive and non primitive unit cells and compare their areas
• Determine the Motif

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 Planes and Directions
• Essential for the completeness of crystal structures

Millers Indices (in the names of William Hallowes Miller)
– Crystallographic Planes 
• Identification of various faces seen on the crystal
• (h,k,l) for a plane or {h,k,l} for identical set of planes
• h, k, l are integers
– Directions
• Atomic directions in the crystal
• [u,v,w] for a direction or <u,v,w> for identical set of directions
• u, v, w are integers

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 Determination of a Crystal Plane

• A crystallographic plane in a crystal satisfies 
following equation
h k l
x + y + x =1
a b c
– h/a, k/b, and c/l are the intercepts of the plane on x, 
y, and z axes.
– a,b,c are the unit cell lengths
– h, k, l are the integers  called as Miller indices and 
the plane is represented as (h, k, l)

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 • Unit Cell Parameters
– 4A, 8A and 3A
• Fractional intercepts: 2A/4A, 6A/8A, 3A/3A
• Reciprocal of fractional intercepts: 2, 4/3, 1
• Convert to smallest set of integers: (6, 4, 3)
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 Crystal Planes

Interplanar angle is given by (cubic only) Interplanar spacing is given by (Cubic)

h1h 2 + k1k 2 + l1l2 a
cos θ = d hkl =
h1 + k1 + l1 h 2 + k 2 + l2
2 2 2 2 2 2
h 2 + k 2 + l2

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 Directions

• [u,v,w]
• Vector components of the direction 
resolved along each of the crystal axis 
reduced to smallest set of integers

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 Crystal Directions

How to locate a direction:

Example: [231] direction would

be
1/3 intercept on cell a-length
1/2 intercept on cell b-length
and
1/6 intercept on cell c-length

Directions are always denoted

with [uvw] with square brackets
and family of directions in the
form <uvw>

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 Symmetry in Crystals

• Symmetry Elements Underlying a Point 
Lattice
– Reflection
– Rotation
– Inversion
– Rotation‐Inversion

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 (b) Rotation: for four fold
axis, A1 goes to A2, A3
(a) Reflection about a plane:
and then A4; for three
point A1 reflects to A2
fold axis A1 goes to A3;
two fold axis, A1 goes to
A4

(d) Rotation-Inversion center: A1

becomes A’1 due to four fold
(c) Inversion center rotation and then inversion takes
A’1 to A2
Ref: B.D. Cullity, Principles of X‐ray Diffraction

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 Weiss Zone Law

• For a direction [u v w] lying in a plane      
(h k l)
h.u + k.v + l.w = 0

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 Summary
• Point lattice is regular arrangement of points in space 
with identical neighbourhood.
• Motif (Unit or basis) replaces the point to create crystal 
structure
• Unit cell: smallest repeatable unit.
• Unit‐cell containing one lattice point is called as 
primitive whereas unit‐cell containing more than one 
lattice points is called as non‐primitive.
• There are a total of seven crystal systems and fourteen 
Bravais lattices.
• Unit‐cell can be defined by crystal planes and directions 
in terms of their Miller indices.

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