NATIONAL INSTITUTE OF TECHNOLOGY ROURKELA

END - TERM EXAMINATION, 2016

SESSION: 2015 – 2016 (spring)

Subject code: MM666 Subject Name: Computational Modeling of Materials Dept. Code: MM
No. of pages: 2 Full Marks: 50 Duration: 3Hours
Figures at the right hand margin indicate marks.
All parts of a question should be answered at one place.

Q.No. Particulars Marks

1 a) What are the advantages and limitations of molecular dynamics 2

simulations?
b) What are the different ensembles that are used to control temperature,
2
pressure?
c) What are the different energy minimization techniques? Explain them 4
briefly.
d) Define RDF and schematically show the RDF plots for solid, liquid and 2
gas.
2 a) A simulation box size of 50 Å × 50 Å × 50 Å is filled with Cu atoms 2
(lattice parameter 3.61 Å). Calculate the changes in the dimensions of
the simulation box to accomodate even number of unit cells.
b) A metallic specimen is heated from 300 K to 2300 K in 10000 iterations 2
and held at this temperature for 20000 iterations. Thereafter, the
specimen is cooled at different cooling rates and the corresponding
iterations are 5000, 10000, and 15000. Taking time step as 0.002 ps
calculate the cooling rates of the metallic sample. 
c) Write an MD code in LAMMPS for creating a crystalline layer of Al and 6
over it place a disordered aluminum layer. The dimensions are shown
below. All the other parameters are user defined.

3 Write the LAMMPS input script for calculation of cohesive energy and 10
calculation of lattice parameter. Box dimension: 10 Å × 10 Å × 10 Å ;
equilibration temperature: 300 K of; timestep: 0.002 ps.
 4 Write the LAMMPS input script for the system shown in figure below. 10
Matrix: copper glass; reinforcement: spherical copper crystallite; Cooling rate:
1012 K/s; timestep: 0.002 ps ;

5 Write the LAMMPS input script for compressive deformation of copper block 10
of 50 Å3 temperature of deformation: 300 K strain rate: 108 s-1; timestep: 0.002
ps; strain 50%