Journal
PHYSICAL REVIEW E
Volume 65, Issue 3, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevE.65.036710
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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.
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