Lattice-switch Monte Carlo method: Application to soft potentials

A. N. Jackson, A. D. Bruce, and G. J. Ackland
Phys. Rev. E 65, 036710 – Published 7 March 2002
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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.

  • Received 6 October 2001

DOI:https://doi.org/10.1103/PhysRevE.65.036710

©2002 American Physical Society

Authors & Affiliations

A. N. Jackson, A. D. Bruce, and G. J. Ackland

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

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Vol. 65, Iss. 3 — March 2002

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