A Wang-Landau Monte Carlo Simulation of Melting in fcc Lennard-Jones System

作者：Sato Kazufumi^*; Takizawa Satoshi; Mohri Tetsuo

来源：Journal of the Physical Society of Japan, 2010, 79(8): 084602.

DOI：10.1143/JPSJ.79.084602

• melting
• Wang-Landau Monte Carlo simulation
• first-order transition
• density of states
• Lennard-Jones system

We investigate the melting transition of the Lennard-Jones system using Wang-Landau Monte Carlo simulation. The obtained results show an abrupt increase of the density of states at a critical energy and as a result discontinuous changes in the internal energy and slope of the free energy appear which are typical features of first-order transition. The transition temperature is in agreement with previous simulation studies despite that the present model is basically the cell model. We discuss the role of the correlation effects and multiple occupation in a cell for melting transition based on our simulation results. Finally a conceivable melting mechanism is presented based on the present model.

• 出版日期2010-8