Jackson A N, Bruce A D, Ackland G J
Department of Physics and Astronomy, The University of Edinburgh, Edinburgh EH9 3JZ, Scotland, United Kingdom.
Phys Rev E Stat Nonlin Soft Matter Phys. 2002 Mar;65(3 Pt 2B):036710. doi: 10.1103/PhysRevE.65.036710. Epub 2002 Mar 7.
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.
