Freezing by Monte Carlo phase switch

被引:85
作者
Wilding, NB [1 ]
Bruce, AD [1 ]
机构
[1] Univ Edinburgh, Dept Phys & Astron, Edinburgh EH9 3JZ, Midlothian, Scotland
关键词
D O I
10.1103/PhysRevLett.85.5138
中图分类号
O4 [物理学];
学科分类号
0702 ;
摘要
We describe a Monte Carlo procedure which allows sampling of the disjoint configuration spaces associated with crystalline and fluid phases, within a single simulation. The method utilizes biased sampling techniques to enhance the probabilities of gateway states tin each phase which are such that a global switch (to the other phase) can be implemented. Equilibrium freezing-point parameters can be determined directly, statistical uncertainties prescribed transparently, and finite-size effects quantified systematically. The method is potentially quite general. We apply it to the freezing of hard spheres.
引用
收藏
页码:5138 / 5141
页数:4
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