Thermodynamic properties of aluminium (Al) at high temperatures and high pressures using local pseudopotential with mean-field potential approach: a comparative study

A conjunction scheme is used for calculating several thermodynamic properties, such as equation of states (static compression as well as shock-Hugoniot), relative volume-thermal expansion, bulk moduli (B-T and B-S), internal energy, specific heats (C-v and C-p), anharmonic ionic contribution to the specific heat (C-v(ion)), thermodynamic Gruneisen parameter (Y-th), Hugoniot temperatures and high-pressure melting curve for elemental fcc-Al. We couple, alternatively, local pseudopotential due to Fiolhais et al [Phy, Rev. B51 14001 (1995)] to recently proposed mean-field potential (MFP) approach by Wang and Li [Phys. Rev. B62 196 (2000)] to account for the vibrational contribution of the lattice ions. Results are satisfactorily compared with the ab initio calculations and with the experiments.