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

doi:10.1063/1.1704633

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 journal › Article › peer-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 language	English
Pages (from-to)	9297-9301
Number of pages	5
Journal	Journal of Chemical Physics
Volume	120
Issue number	19
DOIs	https://doi.org/10.1063/1.1704633
Publication status	Published - 2004 May 15

ASJC Scopus subject areas

Physics and Astronomy(all)
Physical and Theoretical Chemistry

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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.",

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AU - Sahara, Ryoji

AU - Ichikawa, Hiroshi

AU - Mizuseki, Hiroshi

AU - Ohno, Kaoru

AU - Kubo, Hiroshi

AU - Kawazoe, Yoshiyuki

PY - 2004/5/15

Y1 - 2004/5/15

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AB - 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.

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