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Lattice-switch Monte Carlo method: application to soft potentials.

A N Jackson1, A D Bruce, G J Ackland

  • 1Department of Physics and Astronomy, The University of Edinburgh, Edinburgh EH9 3JZ, Scotland, United Kingdom.

Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics
|March 23, 2002
PubMed
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The lattice-switch Monte Carlo method now simulates soft potentials, directly calculating free energy differences between crystal structures. This advance reveals the face-centered cubic (fcc) and hexagonal close-packed (hcp) phase behavior in Lennard-Jones solids.

Area of Science:

  • Computational physics
  • Materials science
  • Statistical mechanics

Background:

  • The lattice-switch Monte Carlo method efficiently compares free energies of different crystal structures.
  • Previous applications were limited to hard-sphere potentials.

Purpose of the Study:

  • Extend the lattice-switch Monte Carlo method to systems with soft potentials.
  • Investigate the crystalline phase behavior of the Lennard-Jones solid, specifically the face-centered cubic (fcc) and hexagonal close-packed (hcp) phases.

Main Methods:

  • The lattice-switch Monte Carlo method was adapted for soft potentials.
  • A transformation enabling exploration of two crystalline configurations within a single simulation was employed.
  • Direct calculation of free energy differences between fcc and hcp structures was performed.

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Main Results:

  • The extended method successfully simulated systems with soft potentials.
  • The fcc-hcp phase behavior of the classical Lennard-Jones solid was determined.
  • Direct free energy calculations provided insights into phase stability.

Conclusions:

  • The lattice-switch Monte Carlo method is a versatile tool for studying phase transitions in soft-potential systems.
  • This work provides crucial data on the Lennard-Jones solid's crystalline phase behavior.
  • The method offers a direct and efficient route to determining relative phase stability.