Direct evaluation of free energy for large system through structure integration approach.
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.
Department of Materials Science and Engineering, Kyoto University, Sakyo, Kyoto 606-8501, Japan.
Kazuhito
K
Takeuchi
Ryohei
R
Tanaka
Koretaka
K
Yuge