Thermal and mechanical properties of Pt-Rh alloys

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

PHILOSOPHICAL MAGAZINE LETTERS, cilt.75, sa.4, ss.209-217, 1997 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 75 Sayı: 4
  • Basım Tarihi: 1997
  • Doi Numarası: 10.1080/095008397179633
  • Dergi Adı: PHILOSOPHICAL MAGAZINE LETTERS
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.209-217
  • Orta Doğu Teknik Üniversitesi Adresli: Evet

Özet

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.