Thermodynamic Properties of Transition Metals Using Face-Centered-Cubic Lattice Model with Renormalized Potentials

• Sahara Ryoji

  Institute for Materials Research, Tohoku University

• Mizuseki Hiroshi

  Institute for Materials Research, Tohoku University

• Ohno Kaoru

  Department of Physics, Graduate School of Engineering, Yokohama National University

• Kawazoe Yoshiyuki

  Institute for Materials Research, Tohoku University

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.

Journal

• MATERIALS TRANSACTIONS

  MATERIALS TRANSACTIONS 46 (6), 1127-1130, 2005

  The Japan Institute of Metals and Materials

Keywords

• transition metal
• lattice-gas model
• thermal expansion
• renormalization
• potential renormalization
• molecular dynamics

Details

• CRID: 1390001204251606016
• NII Article ID: 130004452824
• NII Article ID: 10016438357
• NII Book ID: AA1151294X
• DOI: 10.2320/matertrans.46.1127
• COI: 1:CAS:528:DC%2BD2MXosVensrY%3D
• ISSN: 13475320
• ISSN: 13459678
• NDL BIB ID: 7343385
• Web Site: https://ndlsearch.ndl.go.jp/books/R000000004-I7343385
• Web Site: https://www.jstage.jst.go.jp/article/matertrans/46/6/46_6_1127/_pdf
• Text Lang: en
• Data Source:
  • JaLC
  • NDL
  • Crossref
  • CiNii Articles
• Abstract License Flag: Disallowed