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Lattice-switch Monte Carlo method: Application to soft potentials

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Original languageEnglish
Article number036710
Number of pages12
JournalPhysical Review E - Statistical, Nonlinear and Soft Matter Physics
Volume65
Issue number3
DOIs
StatePublished - Mar 2002

Abstract

The lattice-switch Monte Carlo method, recently introduced and applied in the context of hard spheres, is extended to particles interacting through a soft potential. The method utilizes a transformation that switches between configurations of two different crystalline structures, allowing the phase space of both structures to be explored in a single simulation and the difference between their free energies to be determined directly. We apply the method to determine the fcc-hcp crystalline phase behavior of the classical Lennard-Jones solid.

    Research areas

  • LENNARD-JONES SOLIDS, HARD-SPHERE CRYSTALS, FREE-ENERGY, PERTURBATION-THEORY, MOLECULAR-DYNAMICS, PHASE-TRANSITIONS, FCC, NUCLEATION, PRESSURE, ARGON

ID: 16873341