Thermal and mechanical properties of Pt-Rh alloys

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1997-04-01

Author

Dereli, G
Cagin, T
Uludogan, M
Tomak, Mehmet

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We utilize the many-body potentials developed by Sutton and Chen 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, Parrinello and Rahman, Nose, Hoover, and Cagin. 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.

Subject Keywords

Metals, Temperature, Molecular-dynamics simulations, Finnis-sinclair potentials

URI

https://hdl.handle.net/11511/43045

Journal

PHILOSOPHICAL MAGAZINE LETTERS

DOI

https://doi.org/10.1080/095008397179633

Collections

Department of Physics, Article

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Citation Formats

G. Dereli, T. Cagin, M. Uludogan, and M. Tomak, “Thermal and mechanical properties of Pt-Rh alloys,” PHILOSOPHICAL MAGAZINE LETTERS, pp. 209–217, 1997, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/43045.