Thermodynamic integration at constant pressure from the nonlocal Einstein crystal

摘要

The Gibbs free energy of a periodic, d-dimensional crystalline assembly can be estimated using thermodynamic integration at constant pressure from a nonlocal Einstein crystal. The method is demonstrated using a two-dimensional, harmonic crystal with hexagonal symmetry for which the isobaric Gibbs function can be derived analytically. (C) 2004 American Institute of Physics.