Augustin Blanchet, François Soubiran, Marc Torrent, Jean Clérouin
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Abstract
We computed the equation of state of iron using extended first-principles molecular dynamics simulations, ranging from 7.874g/cm^{3} and 5500 K up to 47.2g/cm^{3} and 10^{9}K. 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.
期刊介绍：
Physical Review E (PRE), broad and interdisciplinary in scope, focuses on collective phenomena of many-body systems, with statistical physics and nonlinear dynamics as the central themes of the journal. Physical Review E publishes recent developments in biological and soft matter physics including granular materials, colloids, complex fluids, liquid crystals, and polymers. The journal covers fluid dynamics and plasma physics and includes sections on computational and interdisciplinary physics, for example, complex networks.
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