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Electrical and optical properties of fluid iron from compressed to expanded regime
Using quantum molecular dynamics simulations, we show that the electrical and
optical properties of fluid iron change drastically from compressed to expanded
regime. The simulation results reproduce the main trends of the electrical
resistivity along isochores and are found to be in good agreement with
experimental data. The transition of expanded fluid iron into a nonmetallic
state takes place close to the density at which the constant volume derivative
of the electrical resistivity on internal energy becomes negative. The study of
the optical conductivity, absorption coefficient, and Rosseland mean opacity
shows that, quantum molecular dynamics combined with the Kubo-Greenwood
formulation provides a powerful tool to calculate and benchmark the electrical
and optical properties of iron from expanded fluid to warm dense region
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