Thermal and mechanical properties of Pt-Rh alloys Academic Article uri icon


  • 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. 1997, Taylor & Francis Group, LLC. All rights reserved.

published proceedings

  • Philosophical Magazine Letters

author list (cited authors)

  • Dereli, G., Cagin, T., Uludogan, M., & Tomak, M.

complete list of authors

  • Dereli, G||Cagin, T||Uludogan, M||Tomak, M

publication date

  • January 1, 1997 11:11 AM