Lattice-switch Monte Carlo method: Application to soft potentials

AN Jackson*, AD Bruce, GJ Ackland

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

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.

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

Keywords

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

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