Thermodynamic calculations for bcc sodium at high pressures

Abstract

Molecular-dynamic calculations for bcc pseudopotential sodium are compared to experiment for the 300-K pressure-volume curve to 300 kbar, and for the adiabatic pressure derivative of temperature, and the Grüneisen parameter, to 32 kbar. This comparison supports both the pseudopotential model of sodium, and the use of molecular dynamics to calculate anharmonic contributions to thermodynamic functions for crystals at high temperatures.