New techniques for simulating crystals

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Abstract

Methods for simulating solid crystalline phases are generally not as straightforward as those for fluids. This work discusses the reason for this and reviews some recently developed Monte-Carlo techniques for simulating crystalline phases. The self-referential (SR) method for calculating crystal free energies is described first. This technique is particularly straightforward and it is expected to be very versatile. Next, a novel kind of Gibbs ensemble method adapted to treat crystalline solid-fluid coexistence is described. This technique requires free energy calculations of the crystalline phase as input, and of course, these can be provided by the SR method.
Original languageUndefined/Unknown
Pages (from-to)897-909
Number of pages13
JournalMolecular simulation
Volume35
Issue number10-11
DOIs
Publication statusPublished - 2009

Keywords

  • crystals
  • Physics
  • Engineering (General). Civil engineering (General)
  • Chemistry
  • chemical engineering
  • free energy
  • Gibbs simulation
  • Chemical technology
  • phase coexistence
  • Monte-Carlo simulation

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