Thermodynamic properties of transition metals using face-centered-cubic lattice model with renormalized potentials

Ryoji Sahara, Hiroshi Mizuseki, Kaoru Ohno, Yoshiyuki Kawazoe

研究成果: ジャーナルへの寄稿学術論文査読

2 被引用数 (Scopus)

抄録

The thermodynamic properties of transition metals are studied by introducing face-centered cubic (FCC) lattice model. In order to treat actual systems as quantitatively as possible, empirical second moment approximation (SMA) potentials proposed by Rosato et al. and by Cleri et al., which have been used widely for molecular dynamics (MD) simulations, are employed. To overcome shortcomings of lattice-gas models such as neglecting internal entropy of the system, the potential is mapped onto FCC lattice using the renormalization technique. It is found that the computed linear thermal expansion coefficients agree well with the results of MD simulations.

本文言語英語
ページ(範囲)1127-1130
ページ数4
ジャーナルMaterials Transactions
46
6
DOI
出版ステータス出版済み - 2005 6月

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