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Takeuchi K, Tanaka R, Yuge K. Direct evaluation of free energy for large system through structure integration approach. J Phys Condens Matter. 2015;27(38):385201doi: 10.1088/0953-8984/27/38/385201.
Takeuchi, K., Tanaka, R., & Yuge, K. (2015). Direct evaluation of free energy for large system through structure integration approach. Journal of physics. Condensed matter : an Institute of Physics journal, 27(38), 385201. https://doi.org/10.1088/0953-8984/27/38/385201
Takeuchi, Kazuhito, et al. "Direct evaluation of free energy for large system through structure integration approach." Journal of physics. Condensed matter : an Institute of Physics journal vol. 27,38 (2015): 385201. doi: https://doi.org/10.1088/0953-8984/27/38/385201
Takeuchi K, Tanaka R, Yuge K. Direct evaluation of free energy for large system through structure integration approach. J Phys Condens Matter. 2015 Sep 30;27(38):385201. doi: 10.1088/0953-8984/27/38/385201. Epub 2015 Sep 08. PMID: 26345216.
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J Phys Condens Matter. 2015 Sep 30;27(38):385201. doi: 10.1088/0953-8984/27/38/385201. Epub 2015 Sep 08.

Direct evaluation of free energy for large system through structure integration approach.

Journal of physics. Condensed matter : an Institute of Physics journal

Kazuhito Takeuchi, Ryohei Tanaka, Koretaka Yuge

Affiliations

  1. Department of Materials Science and Engineering, Kyoto University, Sakyo, Kyoto 606-8501, Japan.

PMID: 26345216 DOI: 10.1088/0953-8984/27/38/385201

Abstract

We propose a new approach, 'structure integration', enabling direct evaluation of configurational free energy for large systems. The present approach is based on the statistical information of lattice. Through first-principles-based simulation, we find that the present method evaluates configurational free energy accurately in disorder states above critical temperature.

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