Thermal properties of Al at high pressures and temperatures

Abstract

Thermal properties of the face-centered-cubic (fcc) aluminum (Al) crystal including the linear thermal expansion coefficient, specific heat at constant volume, Hugoniot in the $P\text{\ensuremath{-}}V$ plane, thermodynamic Gr\"uneisen parameter and elastic constants at pressures up to $120\phantom{\rule{0.3em}{0ex}}\mathrm{GPa}$ and temperatures to $3300\phantom{\rule{0.3em}{0ex}}\mathrm{K}$ have been evaluated by using the full-potential linear muffin-tin orbital (FPLMTO) total-energy method combining with a mean-field model of the vibrational partition function. The mean-field is constructed from the sum of all the pair potentials between the reference atom and the others of the system. The calculated properties are in good agreement with available static and shock-wave experimental measurements.