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.
|Number of pages||12|
|Journal||Physical Review E - Statistical, Nonlinear and Soft Matter Physics|
|Publication status||Published - Mar 2002|
- LENNARD-JONES SOLIDS
- HARD-SPHERE CRYSTALS