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

研究成果: Article査読

9 被引用数 (Scopus)

抄録

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.

本文言語English
ページ(範囲)9297-9301
ページ数5
ジャーナルJournal of Chemical Physics
120
19
DOI
出版ステータスPublished - 2004 5 15

ASJC Scopus subject areas

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

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