ME/MF F216
Materials Science and
Engineering
Murali Palla
Key Concepts to be Learned
● Materials structure at different length scales
● Bravais Lattice, Primitive Unit Cell, Conventional Unit Cell, Lattice
Symmetries
● Miller index notation for denoting lattice planes and lattice directions.
● Vector algebra in Miller Indices
● Miller-Bravais Indices
● Computation of structural parameters viz., linear density, planar
density, atomic packing fractions in fcc, bcc, and hcp unit cells.
(Tutorial)
Structural Hierarchy
● Astronomical length scales
○ Geological length scales (Landslides, Earthquakes)
■ Macroscopic lengths (Engineering structures)
● Microscopic (Materials science)
○ Atomic level (Nanotechnology)
■ Subatomic level (Nuclear energy)
Bravais Lattice
● A Bravais lattice is an infinite array of discrete points generated by integer
linear combinations of three (in 3D) non-coplanar primitive vectors aka lattice
vectors/ lattice translation vectors (a, b, c).
● Every point in a Bravais lattice is equivalent (identical environment).
● It describes the skeleton of translational periodicity; the actual atoms are
associated with these lattice points.
Examples
CsCl crystal
Is this a body centered cubic lattice or simple
cubic? Why?
Crystal Structure = Bravais Lattice + Basis
Primitive Unit Cell
A primitive cell (or primitive unit cell) is the smallest repeating unit in a crystal lattice that can be translated through the lattice
vectors to generate the entire crystal structure without leaving any gaps.
Conventional Unit Cell
Is this lattice a BCT (Body
Centered Tetragonal) or FCC
(Face Centered Cubic)?
Conventional Unit Cell
A conventional unit cell is a unit cell chosen to clearly reflect the symmetry of a
crystal structure, even if it is not the smallest possible cell.
Difference from a primitive cell:
● A primitive cell always contains exactly 1 lattice point.
● A conventional cell may contain more than 1 lattice point but is chosen
because:
○ Its shape matches the symmetry of the lattice (often cubic, tetragonal, etc.).
○ It makes the geometry and symmetry operations easier to visualize.
Miller Indices
Miller Indices are a set of integers that denote the orientation of a
crystal plane (or family of planes) and crystal directions in a crystal
lattice.
Notations:
● (hkl) → a specific plane/a set of parallel planes.
● {hkl} → a family of equivalent planes (related by symmetry).
● [uvw] → a direction vector in the lattice.
● ⟨uvw⟩ → a family of equivalent directions.
Miller Indices for Crystallographic Directions
● The direction in which atoms appear
periodically can be represented by an
integral linear combination of lattice
translation vectors.
r = ua + vb + wc (u, v, w are integers)
● The direction r is called a
crystallographic direction and is
represented by Miller indices
[uvw]. No commas are required if all
are single digits.
Negative values are represented by a bar: for eg if
Miller indices are -2, 1,0 we denote the direction as
Miller Indices for Crystallographic Planes
1. Find the intercepts of the plane with the crystallographic axes x,y,z (in terms of lattice constants a,b,c).
Example: A plane cuts the x-axis at a, the y-axis at 2b, and is parallel to the z-axis (∞).
2. Take reciprocals of the intercepts.
○ For the example: 1,1/2, 0
3. Clear fractions to get smallest integers.
○ Multiply through: 2, 1, 0
4. Enclose in parentheses:
○ Miller index = (210)
The following site is useful for learning more about Miller indices
[Link]
Weiss Zone Law
1. If a plane (hkl) contains the direction vector [uvw] then hu+kv+lw = 0.
2. The direction vector common to two planes P1=(h1,k1,l1) and P2=(h2,k2,l2) is
given by the cross product P1╳P2. This is true even in non orthogonal crystal
lattice like triclinic.
3. In orthogonal crystal systems (cubic, tetragonal, orthorhombic), the
conventional vector algebra can be used to find angles between two direction
vectors/ angle between a direction vector and a plane which may not be
applicable to non orthogonal systems.
Important Crystallographic Planes
Hexagonal Crystal System
The hexagonal crystal system is one of the seven crystal
systems in crystallography. It is characterized by its symmetry
and by having unit cells shaped like hexagonal prisms.
A crystal belongs to the hexagonal system if it can be
described by:
Lattice parameters:
○ a=b≠c
○ Angles: α=β=90o, γ=120∘
This means the base is a hexagon (formed by two equal axes
at 120o) and the third axis is perpendicular to the base.
Examples: Graphite, Zn, Mg, Be, Ti
Miller Bravais Indices
Miller–Bravais indices are a four-index notation system used in hexagonal crystal systems
to describe planes and directions.
In cubic and tetragonal crystals, the Miller indices (hkl) with three numbers are sufficient.
● But in hexagonal systems, the crystal lattice is described by four axes: three coplanar
axes (a₁, a₂, a₃) at 120° to each other in the basal plane, and one vertical axis (c).
● Because of this 4-axis symmetry, the conventional three-index Miller notation becomes
inconvenient.
→ To preserve symmetry, the Miller–Bravais indices (h k i l) are used.
Miller Index (3-index) Miller Bravais Index (4-index)
Directions: [uvw] [u’ v’ t w]
u’= 2u-v, v’=2v-u, t = -(u+v)
Example: [100] direction in Miller indices is same as in Miller Bravais Index
system.
Planes: (hkl) (hkil)
i = -(h+k)
(110) in Miller indices is same as
Structure Calculations
Copper (FCC structure) has an atomic radius of 0.128 nm.
(a) Calculate the unit cell edge length.
(b) Calculate the atomic packing factor (APF).
(c) Find the density of copper given its molar mass = 63.5 g/mol and
Avogadro’s number NA = 6.022×1023
(d) Calculate the planar density of atoms on (111), (110) and (100) planes.
Which one is the close packed plane?
Expected Learning Outcomes
1. Understand the concept of Lattice and Unit Cell.
2. Appreciate the importance of symmetry in the classification of lattice systems.
3. Identify planes from their Miller Indices, Miller Bravais indices, and sketch the
planes given a set of Miller Indices.
[Link]
Self Quiz
[Link]
4. Crystal Structure Problems viz Planar density, Volume Density, etc.
5. Vector calculations based on Miller indices, Critically Resolved Shear stress.
