A molecular dynamical study of the equation of state of solids at high temperature and pressure

The molecular dynamics method of computer simulation was used to study the pressure and energy as a function of volume and temperature for f.c.c. neon with 6–12 Lennard-Jones interatomic forces and for b.c.c. iron with Morse interatomic forces. A self-consistent cell model was used to derive analytical formulae which describe the results of the computer experiments. A method for correcting the inherently classical results of the molecular dynamics calculations for the effect of quantum statistics is proposed. The results of the calculations are compared with experimental data and with various approximate methods for calculating the Grüneisen constant.