Departmental Bulletin Paper 続報: 定圧分子動力学法による Lennard-Jones 系の相平衡

山田, 祐理  ,  片岡, 洋右

初期配置を工夫した定圧分子動力学(NpH-MD)法を用いた,Lennard-Jones 12-6系の固液,気液および固気の二相平衡をそれぞれ得る手法について,低圧における緩和がより速い初期配置を新規に提案し,また固相の結晶方位が相平衡温度に与える影響について検討した。
We had reported a scheme that obtains solid-liquid, liquid-gas, or solid-gas equilibria of a Lennard-Jones 12-6 system through constant-pressure molecular dynamics simulations (Kataoka and Yamada, 2014-2015). This article shows a continued report about more-improved details of the scheme: Primary, an initial configuration that contains both fcc crystal phase and the gas phase in an elongated rectangular unit cell is developed. The configuration can obtain solid-gas equilibrium rapidly at the low pressure. Secondary, a dependence on the crystal orientation for the solid-liquid or solid-gas equilibria is investigated. Although the solid-liquid equilibrium temperature slightly depends on the crystal orientation, the solid-gas equilibrium temperature is hardly so. Keywords : Molecular Dynamics, Lennard-Jones System, Phase Equilibrium, Phase Diagram

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