Thermodynamic properties of the Cu-Au system using a face-centered-cubic lattice model with a renormalized potential

Ryoji Sahara, Hiroshi Ichikawa, Hiroshi Mizuseki, Kaoru Ohno, Hiroshi Kubo, Yoshiyuki Kawazoe

Research output: Contribution to journalArticlepeer-review

9 Citations (Scopus)

Abstract

A Monte Carlo (MC) simulation based on a face-centered-cubic (FCC) lattice model was carried out to study thermodynamic properties of Cu-Au alloys. A Finnis-Sinclair-type potential, which has been widely used for molecular dynamics (MD) simulations, was employed to obtain quantitatively accurate results. The potential was mapped onto the fcc lattice using the renormalization technique to overcome some shortcomings of lattice-gas models. The results show that the renormalized potential gives an improved Cu-Au phase diagram compared to the original MD potential applied directly on the lattice.

Original languageEnglish
Pages (from-to)9297-9301
Number of pages5
JournalJournal of Chemical Physics
Volume120
Issue number19
DOIs
Publication statusPublished - 2004 May 15

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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