Minimization of the Free Energy under a Given Pressure by Natural Iteration Method

• Kiyokane Naoya

  Division of Materials Science and Engineering, Graduate School of Engineering, Hokkaido University

• Mohri Tetsuo

  Division of Materials Science and Engineering, Faculty of Engineering, Hokkaido University Research Center for Integrative Mathematics, Hokkaido University

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.

収録刊行物

• MATERIALS TRANSACTIONS

  MATERIALS TRANSACTIONS 52 (3), 428-432, 2011

  公益社団法人 日本金属学会

キーワード

• cluster variation method
• natural iteration method
• zero potential
• simple cubic lattice

詳細情報

• CRID: 1390282679226912256
• NII論文ID: 10027838521
• NII論文ID: 130004454625
• NII書誌ID: AA1151294X
• DOI: 10.2320/matertrans.mbw201011
• ISSN: 13475320
• ISSN: 13459678
• NDL書誌ID: 10990567
• Web Site: https://ndlsearch.ndl.go.jp/books/R000000004-I10990567
• Web Site: https://www.jstage.jst.go.jp/article/matertrans/52/3/52_MBW201011/_pdf
• 本文言語コード: en
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