Thermodynamic integration at constant pressure from the nonlocal Einstein crystal.
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.
Lusk
Mark T
MT
Mechanical Engineering Program, Colorado School of Mines, Golden, CO 80401, USA. mlusk@mines.edu