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