Thermal and Mechanical Properties of Pt-Rh Alloys

Details Thermal and Mechanical Properties of Pt-Rh Alloys Thermal and Mechanical Properties of Pt-Rh Alloys

1996-11-28

arxiv.org/abs/cond-mat/9611241v1

Physics

Condensed Matter

Materials Science

14 pages, 7 figures, LaTeX formatted, accepted to be published in Phil. Mag. Lett

Scientific paper

We utilize the many-body potentials developed by Sutton and Chen(1990) within the context of the 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 an extended Hamiltonian formalism from the works of Andersen(1980), Parrinello and Rahman(1980), Nose(1984), Hoover(1985) and Cagin(1988).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 analysed post production. The thermodynamical and mechanical properties are calculated using the statistical fluctuation expressions over the MD.

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