Abstract
Using quantum molecular dynamics simulations, we show that the electrical and optical properties of fluid iron change dramatically from compressed to expanded regime. Along isochores, the main trend of the electrical resistivity, which is in good agreement with experimental data, is found to be well reproduced by our calculations. Near low densities, where the constant volume derivative of the electrical resistivity on internal energy becomes negative, the transition of iron from the metallic to the non-metallic state takes place. The study of the optical conductivity, absorption coefficient, and Rosseland mean opacity shows that, quantum molecular dynamics combined with the Kubo-Greenwood formula provide powerful tools to explore the electrical and optical properties of fluid iron.
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