Fluctuations and thermodynamic response functions in a Lennard-Jones solid.

Abstract

Thermodynamic response functions of a nearest-neighbor Lennard-Jones solid\char21{}heat capacity, thermal-expansion coefficient, compressibility, and elastic constants\char21{}are calculated directly from fluctuations using molecular-dynamics simulations. The algorithm used is the earlier Parrinello-Rahman molecular dynamics modified to take into account symmetry and rotation invariance of the system under investigation. The convergence is very fast and results are in good agreement with existing Monte Carlo and molecular-dynamics results.