Finite-size corrections to the free energies of ...



Title Finite-size corrections to the free energies of crystalline solids
Author(s) James M. Polson, E. Trizac, S. Pronk, D. Frenkel
Journal Journal of Chemical Physics
Date 2000
Volume 112
Issue 12
Start page 5339
End page 5342
Abstract We analyze the finite-size corrections to the free energy of crystals with a fixed center of mass. When we explicitly correct for the leading (ln N/N) corrections, the remaining free energy is found to depend linearly on 1/N. Extrapolating to the thermodynamic limit (N -->infinity), we estimate the free energy of a defect-free crystal of particles interacting through an r(-12) potential. We also estimate the free energy of perfect hard-sphere crystal near coexistence: at rho sigma(3) = 1.0409, the excess free energy of a defect-free hard-sphere crystal is 5.918 89(4)kT per particle. This, however, is not the free energy of an equilibrium hard-sphere crystal. The presence of a finite concentration of vacancies results in a reduction of the free energy that is some two orders of magnitude larger than the present error estimate. (C) 2000 American Institute of Physics. [S0021-9606(00)50912-X].
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