Extended multicanonical method combined with thermodynamically optimized potential: application to the liquid-crystal transition of silicon.
A novel method is proposed to study first-order phase transition in real materials. It is applied to the liquid-crystal transition of silicon successfully. It consists of two parts: a direct simulation of the transition by an extended multicanonical ensemble with an order parameter defined with structure factors that characterize the transition, and optimization of a model interatomic potential in terms of the ensemble from an accurate one. These provide a principle to project a first-principles approach on a model-based approach conserving thermodynamic properties of multiple phases.
Yoshimoto
Yoshihide
Y
Institute for Solid State Physics, University of Tokyo, 5-1-5 Kashiwa-no-ha, Kashiwa-shi, Chiba, 2778581, Japan. yoshimoto@issp.u-tokyo.ac.jp