First-principles molecular-dynamics equation of state of liquid to dense plasma iron

We computed the equation of state of iron using extended first-principles molecular dynamics simulations, ranging from 7.874g/cm3 and 5500 K up to 47.2g/cm3 and 109K. We compared the principal Hugoniot curve with semiempirical models, average atom-based model predictions, and shock experiment results. We derived the Helmholtz free energy and the entropy via thermodynamic integration along isochores. We explore the ionization processes at play along the Hugoniot curve by analyzing the evolution of the electronic densities of states in the gigabar regime. locked icon locked icon locked icon locked icon locked icon locked icon locked icon locked icon locked icon locked icon Physics Subject Headings (PhySH)Density of statesEquations of stateHigh-energy-density plasmasPlasma ionizationPlasma production & heating by shock waves & compressionAb initio molecular dynamicsDensity functional theoryFirst-principles calculationsFirst-principles calculations in plasma physics