Direct evaluation of free energy for large system through structure integration approach. (8th September 2015)

• Record Type: Journal Article
• Authors: Takeuchi, Kazuhito; Tanaka, Ryohei; Yuge, Koretaka
• Is Part Of: Journal of physics. Volume 27:Number 38(2015)
• Publication Date: 2015-09-08
• Subjects: alloy -- free energy -- partition function -- lattice; Condensed matter -- Periodicals; Matière condensée -- Périodiques; Vaste stoffen; Vloeistoffen; Natuurkunde; Electronic journals; Computer network resources; 530.4105
• DOI: 10.1088/0953-8984/27/38/385201
• Languages: English
• ISSNs: 0953-8984

Abstract

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.