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Master Thesis
ABSTRACT
MOLECULAR-DYNAMICS SIMULATION OF
PURE METALS AND METAL ALLOYS
Uludogan, Mustafa
M.S., Department of Physics, M.E.T.U.
Supervisor : Prof. Dr. Mehmet Tomak
September 1996, 75 Pages
The bulk properties of pure metals, Ni, Cu, Ag, Au, Pt,Rh and Pt-Rh
metal alloys are studied by molecular dynamics (MD) simulations using
the many body potentials developed by Sutton and Chen within the context
of tight binding approach. In the simulations, the MD algorithms based
on extended Hamiltonian formalism from the works of Andersen, Parinello
and Rahman, Nose, Hoover and Cagin are used. The SIMULATOR program
generates information about various physical properties during the run
time along with critical trajectory and stepwise information which need
to be analyzed post production. The thermodynamical and mechanical
properties are calculated using the statistical fluctuation expressions
over the MD.
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