单占位和多占位晶体化学势的Monte Carlo计算
A Monte Carlo method for chemical potential determination in single and multiple occupancy crystals
摘要：
我们描述了一个蒙特卡罗计划，在一个单一的模拟，产生一个结晶固体的化学势的测量。在等压系综内，这立即提供了系统自由能的估计，具有精确和透明确定的统计不确定性。扩展到多占据（“团簇”）固体允许直接确定团簇化学势，从而确定平衡条件。我们将该方法应用到一个模型，展示集群结晶相，在那里我们找到了一个无限级联的临界点终止不同网站occupancy晶体之间的共存的证据。
英文摘要：
We describe a Monte Carlo scheme which, in a single simulation, yields a measurement of the chemical potential of a crystalline solid. Within the isobaric ensemble, this immediately provides an estimate of the system free energy, with statistical uncertainties that are determined precisely and transparently. An extension to multiple occupancy ("cluster") solids permits the direct determination of the cluster chemical potential and hence the equilibrium conditions. We apply the method to a model exhibiting cluster crystalline phases, where we find evidence for an infinite cascade of critical points terminating coexistence between crystals of differing site occupancies.
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