First-principles thermal equation of state of fcc iridium

The thermal equation of states for fcc iridium (Ir) is obtained from first-principles molecular dynamics up to 3000 K and 540 GPa. The equation of state (EoS) is globally fitted to a simplified free-energy model and various parameters are derived. The theoretical principal Hugoniot is compared with shock wave experiments, where discrepancy suggests formation of new Ir phases. A few representative EoS parameters, such as bulk modulus KT, thermal expansivity alpha, Gruneisen parameter gamma, constant pressure capacity CP, and Debye temperature OD, are computed to compare with experimental data.