First-principles predictions of electrical and thermal conductivity of liquid and solid iron at Earth core conditions

Transport properties such as thermal and electrical conductivities of the liquid iron alloy are critical in understanding the dynamic history of Earth's outer core and the evolution of the geomagnetic field.
These conditions (beyond ~200 GPa) pose great challenges to experimental measurement. In contrast, first-principles simulation is not subject to this limitation and allows explorations of a wider range of conditions.
We use Kubo theory to compute transport properties from first-principles molecular dynamics (FPMD) simulations, incorporating scattering of electrons by disorder and thermal vibrations using density functional theory, and by other electrons using dynamical mean field theory.
Studying pure liquid and solid iron at such conditions, we address the saturation effects and calibrate the violation of the Wiedemann-Franz law.