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. state (EoS) globally fitted a simplified free energy model various parameters are derived. theoretical principal Hugoniot compared with shockwave experiments, where discrepancy suggests formation new Ir phases. A few representative EoS parameters, such as bulk modulus $K_T$, expansivity $\alpha$, Gr\"uneisen parameter $\gamma$, constant pressure capacity $C_P$, Debye temperature, $\Theta_D$ computed compare experimental data