Improving the understanding of the melting curve of tantalum at extreme pressures through the pressure dependence of fusion volume and entropy

Abstract

Molecular dynamics simulations of the melting curve of tantalum for the pressure range 0–300GPa are reported. The calculated melting curve agrees well with shock wave measurements and other calculations, but disagrees strongly with the diamond anvil cell data at high pressure. Calculated results for the pressure dependence of the fusion volume and entropy show that the pressure dependence of melting temperature approximately followed the Clausius–Clapeyron relation, and the slope of melting curve is mainly due to the variation of fusion volume. Entropy change due to latent volume change in melting, ΔSV and change in the configuration, ΔSD were evaluated. It is found that they have similar trend as the overall entropy change in melting, and ΔSD is more dominant. Furthermore, the value of ΔSD at ambient pressure is close to Rln2 per mole, which is the specific value of ΔSD predicted by the Rln2 rule, while it decreases when pressure goes from 50 to 300GPa. The analysis of the pair distribution function at extreme pressure shows that the change of configuration on melting decreases with increasing pressure, which supports the pressure dependence of ΔSD.