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Homework 1, Sep 22 2015

Lattices and Crystal Structure
1. Calculate the angle between the (112) plane normal and the [112] direction in a tetragonal unit
cell of c/a = 0.8
2. In the FCC unit cell shown to the left, indicate
one example each of the first, second and third
nearest neighbour sites of lattice point A. What is the
total number of first, second and third nearest
neighbours. If a0 is the lattice parameter of the FCC
unit cell, what is the first, second and third nearest
neighbour distance.
3. What is the lattice and motif for the cubic crystal
shown below? What is the chemical formula of the
compound? What is the first and second shortest
lattice translations in this structure?

Crystal Bonding and Material Properties

4. For a model metallic material with a simple cubic
structure, interactions can be well approximated by the
Morse potential given as:

(rij ) Dexp[2 (rij r0 )] 2 exp[ (rij r0 )],

where (rij ) is the energy of the bond between atoms i and j, that are separated by a distance rij .
D, and r0 are materials parameters. The cohesive energy (per atom) is given by the

summation of pairwise interactions that it makes with other atoms in the crystal and this
is given by:

(rij ) ,
2 j

where rij is the distance between ith atom (the one at the origin) and the jth atom. Note that
the prefactor of ensures that bonds are not double counted. Considering only first
nearest neighbor interactions in this simple cubic crystal (i.e., j runs from 1 to z, where z
is the first nearest neighbor coordination), determine

a) the cohesive energy as a function of lattice parameter and the equilibrium lattice
parameter at which the cohesive energy is minimum.
b) the bulk modulus. For this simple cubic crystal, bulk modulus can be obtained
via: B

9 a0

d 2
where a0 is the equilibrium lattice parameter and

a a0

d 2
is the second derivative of cohesive energy with respect to. lattice
da a a0

parameter at the cohesive energy minimum

c) the (001) surface energies. Again use the nearest neighbor bond model assuming
that the energy penalty paid in breaking bonds results in the creation of two (001)
surfaces. Recall that surface energy has units of Jm-2
What is the relationship between surface energy and bulk modulus for the Morse

Single Point Defects and Defect Complexes in Aluminium

5. Estimate the vacancy formation energy in Al using the three models presented in the class (i.e.,
nearest neighbour bond model, cavity in a rigid continuum and cavity in an elastic continuum).
Given: Al 980 mJ m -2 , , the shear modulus of Al = 28.5 GPa, r0 = 0.144 nm and Al-Al = 0.27 eV
6. Li and Si are added as very dilute substitutional solutes in aluminium. The relevant data for these
elements and for aluminium is given:

Metallic radius in aluminium

Diatomic bond energy






Al-Li = -0.31




Al-Si = -0.40




Al-Al = -0.27


What kind of chemical, strain and electrostatic interactions (attractive or repulsive) do you expect
between these solutes and vacancies?

7. (i) Estimate the concentration of vacancies at 600K and at 1600K in bcc vanadium ( H v
= 2.1 eV/atom). Boltzmanns Constant, k = 8.617 x 10-5 eV/K. Ignore the entropy factor.
The sample also contains 100 ppm oxygen. Oxygen tends to bind with vacancies. If the
binding energy, GbV C is -0.4 eV/atom, estimate the concentration of vacancy-carbon
complexes at the two temperatures using defect chemistry. What do you conclude?
Defects in ionic compounds
8. Write down the following equations:
a. environment reaction which would give rise to off-stoichiometric Y2O3-
b. dopant reaction when GaN is doped into Si4N3. Assume that the Ga ions substitute Si
c. dopant reaction when you add AgBr to MgO. Assume that Br ions are substitutional in
the O sublattice, while Ag ions are interstitial.
9. Draw the Brouwer diagram (defect concentration vs. pO2) for Y2O3- which is a nonstoichiometric, oxygen deficient oxide with the doubly ionized anion vacancy ( VO ) as the
predominant defect. Plot determine the concentration of the following minority defects and their
dependence on oxygen partial pressure: VO , VOx , VY , Oi . At a given oxygen partial pressure,
how does the extent of off-stoichiometry (change with temperature? Is this an n-type or p-type