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

Ryoji Sahara, Hiroshi Mizuseki, Kaoru Ohno, Yoshiyuki Kawazoe

Research output: Contribution to journalArticle

2 Citations (Scopus)

Abstract

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.

Original languageEnglish
Pages (from-to)1127-1130
Number of pages4
JournalMaterials Transactions
Volume46
Issue number6
DOIs
Publication statusPublished - 2005 Jun 1

Keywords

  • Lattice-gas model
  • Molecular dynamics
  • Potential renormalization
  • Renormalization
  • Thermal expansion
  • Transition metal

ASJC Scopus subject areas

  • Materials Science(all)
  • Condensed Matter Physics
  • Mechanics of Materials
  • Mechanical Engineering

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