Computer simulation of the thermal pressure in solids and the equation of state

The equation of state of solids was investigated with molecular dynamics techniques by obtaining the pressure as a function of temperature over a wide range of compressions. Data were obtained for fcc crystals with Lennard--Jones interactions and for bcc crystals with Morse interactions. The results were analyzed in terms of the Mie--Gruneisen equation of state. The Gruneisen constant at zero temperature is found to be essentially that obtained from the volume dependence of the mean-squared lattice vibration frequency, and its temperature dependence can be approximated well with a self-consistent cell model. Calculated results are compared with experimental data for argon along the melting line