Turkish Journal of Physics

Molecular Dynamics Simulations of Metal Alloys




We utilize the many body potentials developed by Sutton and co-workers within the context of tight binding approach to study the bulk properties of metals and metal alloys in molecular dynamics (MD) simulations. In the simulations of Pt-Rh alloys we used the MD algorithms based on extended Hamiltonian formalism from the works of Andersen, Parinello and Rahman, Nos\'{e}, Hoover and Çağın. The SIMULATOR program that we use 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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