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

Naoya Kiyokane, Tetsuo Mohri

研究成果: Article査読

1 被引用数 (Scopus)

抄録

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.

本文言語English
ページ(範囲)428-432
ページ数5
ジャーナルMaterials Transactions
52
3
DOI
出版ステータスPublished - 2011 3

ASJC Scopus subject areas

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

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