Minimization of the free energy under a given pressure by natural iteration method

Naoya Kiyokane, Tetsuo Mohri

Research output: Contribution to journalArticle

1 Citation (Scopus)

Abstract

Natural iteration method within the Cluster Variation Method is coupled with zero potential to minimize the free energy under the constraint of a constant pressure. The calculated results reproduce the ones obtained by the conventional method in which a gradient of the free energy curve is estimated at each atomic distance. It is noted that the computation time is much reduced in the present scheme and, therefore, it has a potential applicability in the future calculations with a free energy containing a larger number of variables.

Original languageEnglish
Pages (from-to)428-432
Number of pages5
JournalMaterials Transactions
Volume52
Issue number3
DOIs
Publication statusPublished - 2011 Mar

Keywords

  • Cluster variation method
  • Natural iteration method
  • Simple cubic lattice
  • Zero potential

ASJC Scopus subject areas

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

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