Free energies of crystalline solids: a lattice-switch Monte Carlo method

Details Free energies of crystalline solids: a lattice-switch Monte Carlo method Free energies of crystalline solids: a lattice-switch Monte Carlo method

1997-06-16

arxiv.org/abs/cond-mat/9706154v1

Physics

Condensed Matter

Statistical Mechanics

5 pages Revtex, 3 figures

Scientific paper

10.1103/PhysRevLett.79.3002

We present a method for the direct evaluation of the difference between the free energies of two crystalline structures, of different symmetry. The method rests on a Monte Carlo procedure which allows one to sample along a path, through atomic-displacement-space, leading from one structure to the other by way of an intervening transformation that switches one set of lattice vectors for another. The configurations of both structures can thus be sampled within a single Monte Carlo process, and the difference between their free energies evaluated directly from the ratio of the measured probabilities of each. The method is used to determine the difference between the free energies of the fcc and hcp crystalline phases of a system of hard spheres.

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