Molecular dynamics simulations of hard sphere solidification at constant pressure.
Molecular dynamics simulations of hard sphere solidification at constant pressure.
复制标题
恒压硬球凝固的分子动力学模拟。
DOI：
10.1103/physreve.64.061703
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发表时间：
2001
期刊：
影响因子：
--
通讯作者：
P. A. Monson
中科院分区：
文献类型：
--
作者：
Thomas Gruhn;P. A. Monson
采用NPT系综中的分子动力学模拟方法研究了硬球体系中结晶过程的动力学。所使用的模拟方法使我们能够在一个步骤的过程中，而不需要额外的致密化方法，遵循突然的压力或温度淬火后的动力学。在猝灭过程中，发现体系密度与晶体有序参数Q（6）之间有很强的相关性，详细观察了体系中fcc有序随时间的增长，并与Q（6）（t）进行了比较。我们比较结果的状态方程上的亚稳流体分支与以前的结果从恒定体积分子动力学模拟。二元硬球混合物的结晶的一些结果也提出了一些不同的尺寸比。
Molecular dynamics simulations in the NPT ensemble are used to study the dynamics of crystallization processes in hard sphere systems. The simulation method used permits us to follow the dynamics after a sudden pressure or temperature quench in a one-step process without the need of extra densification methods. During the quench a strong correlation between the system density and the crystalline order parameter Q(6) is found. The growth of fcc order in the system over time is observed in detail and compared to Q(6)(t). We compare results for the equation of state on the metastable fluid branch with previous results from constant volume molecular dynamics simulations. Some results for the crystallization of binary hard sphere mixtures are also presented for a number of different size ratios.