Monte Carlo studies of the fluid‐solid phase transition in the Lennard‐Jones system
Monte Carlo studies of the fluid‐solid phase transition in the Lennard‐Jones system
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Lennard-Jones 系统中流固相变的蒙特卡罗研究
DOI：
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发表时间：
1974
期刊：
影响因子：
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通讯作者：
R. Mountain
中科院分区：
文献类型：
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作者：
W. Streett;H. J. Raveché;R. Mountain
在流固相变附近的140个温度密度点上，对108和256粒子Lennard-Jones系统进行了蒙特卡罗计算。已经使用了几种类型的初始配置，包括面心立方点阵阵列、无序阵列以及点阵和无序阵列的组合。在高密度下运行的结果表明，对于小的周期系统，计算依赖于初始组态，并且这种系统可以存在于许多不同的亚稳态中，在106到107个组态的运行中不能从这些亚稳态中获得最小能态。在面心立方晶格稳定的最小密度附近，计算的压力-体积曲线呈现出许多‘Van der Waals环’的特征；然而，由于在该区域的部分区域内单相在热力学上是不稳定的，该环不能通过机器计算完全分辨。使用范德华氏循环来估计T。
Monte Carlo calculations for 108‐ and 256‐particle Lennard‐Jones systems have been carried out at 140 temperature‐density points in the vicinity of the fluid‐solid phase transition. Several types of initial configurations have been used, including fcc lattice arrays, disordered arrays, and combinations of lattice and disordered arrays. The results of runs at high densities show that for small periodic systems the calculations are dependent on the initial configuration and that such systems can exist in many different metastable states from which minimum energy states are not accessible in runs of the order of 106 to 107 configurations. In the vicinity of the smallest density at which the fcc lattice is stable, the calculated pressure‐volume curve exhibits many of the features of a ``van der Waals loop'; however, because a single phase is thermodynamically unstable over part of this region, the loop cannot be completely resolved through machine calculations. The use of the van der Waals loop to estimate t...