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University of Virginia, MSE 4270/6270: Introduction to Atomistic Simulations, Leonid Zhigilei
Homework #5 (page 1 of 2)
1.
Using the same FCC crystal that you used in homework #3 (5x5x5 unit cells, 500
atoms, a
fcc
= 5.78 Å), perform two simulations, one below the melting temperature T
m
,
another at T = 1.5T
m
. Use the value of T
m
that you found in homework #3, not the
experimental one.
Run the simulations for a time sufficient to collect data for the
calculation of the diffusion coefficient.
2.
Using Einstein relation calculate the diffusion coefficient, D, for the two
temperatures.
Attach plots that are used in the calculations.
3.
Pick a few (23) particles and plot their trajectories (e.g. a projection of the
trajectory to a 2D plane plotted for a time equal to several periods of atomic
vibrations) for the two simulations described in task #1.
Discuss
, relate to the plots of
mean square displacements and values of D that you calculated in task #2.
4.
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This note was uploaded on 02/14/2012 for the course MSE 4270 taught by Professor Zhigilei during the Fall '11 term at UVA.
 Fall '11
 Zhigilei

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