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First-principles thermal equation of state of fcc iridium

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arxiv 2301.04825 v1 pith:PMPZP3O6 submitted 2023-01-12 cond-mat.mtrl-sci

First-principles thermal equation of state of fcc iridium

classification cond-mat.mtrl-sci
keywords equationthermalfirst-principlesiridiumparametersstatealphabulk
verification ladder T0 review T1 audit T2 compute T3 formal T4 reserved
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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 shockwave experiments, where discrepancy suggests formation of new Ir phases. A few representative EoS parameters, such as bulk modulus $K_T$, thermal expansivity $\alpha$, Gr\"uneisen parameter $\gamma$, and constant pressure capacity $C_P$, Debye temperature, $\Theta_D$ are computed to compare with experimental data

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