Soft‐sphere model for the crystal–liquid interface: A molecular dynamics calculation of the surface stress
Soft‐sphere model for the crystal–liquid interface: A molecular dynamics calculation of the surface stress
复制标题
晶液界面的软球模型：表面应力的分子动力学计算
DOI：
10.1063/1.440392
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发表时间：
1980
影响因子：
4.4
通讯作者：
L. V. Woodcock
中科院分区：
文献类型：
--
作者：
J. Cape;L. V. Woodcock
本文报道了一个由7680个原子组成的具有无限周期性的三维系统的晶体(100)-液体界面的分子动力学研究。计算了界面应力张量，得到了一个不确定度约为10%的界面自由能值。详细分析了界面的结构和动力学，并与目前用于解释晶体生长过程的理论模型进行了比较。与Lennard - Jones（12-6）模型的早期结果比较得出结论，晶体-液体界面的结构主要由对势的排斥部分决定，并且从软球高温极限到三相点保持大致相同。
A molecular dynamics study of the crystal (100)–liquid interface in the inverse twelfth power soft‐sphere model for a system of 7680 atoms with infinite periodicity in two of the three dimensions is reported. The interfacial stress tensor has been computed and this gives a value for the excess interfacial free energy to within an uncertainty of about 10%. The structure and dynamics of the interface is analyzed in detail and compared with current theoretical models used in the interpretation of crystal growth processes. Comparisons with earlier results for the Lennard‐Jones (12–6) model lead to the conclusion that the structure of the crystal–liquid interface is determined predominantly by the repulsive part of the pair potential and remains much the same from the soft‐sphere high‐temperature limit to the triple point.