Abstract
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 ${K}_{T}$, thermal expansivity $\ensuremath{\alpha}$, Gr\"uneisen parameter $\ensuremath{\gamma}$, constant pressure capacity ${C}_{P}$, and Debye temperature ${\mathrm{\ensuremath{\Theta}}}_{\mathrm{D}}$, are computed to compare with experimental data.
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