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Freezing by Monte Carlo Phase-Switch

N. B. Wilding·A. D. Bruce
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Abstract

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 utilises biased sampling techniques to enhance the probabilities of gateway states (in 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.

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BibTeXRIS

N. B. Wilding, A. D. Bruce. 2000-09-05. Freezing by Monte Carlo Phase-Switch. https://doi.org/10.1103/physrevlett.85.5138

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