A Monte Carlo method for chemical potential determination in single and multiple occupancy crystals

Nigel B. Wilding, Peter Sollich

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19 Citations (Scopus)
127 Downloads (Pure)

Abstract

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.
Original languageEnglish
Article number10004
JournalEPL (Europhysics Letters)
Volume101
Issue number1
DOIs
Publication statusPublished - Jan 2013

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