First-principles DFT molecular dynamics simulations of Fe, H, and FeH fluids in planetary interiors

Using density functional theory and the QUANTUM ESPRESSO code, first-principles molecular dynamics simulations have been performed over a wide range of pressures and temperatures, for pure Fe, pure H, and Fe-H solutions. Pressures range from 0 to 100 MB (10 TPa) and temperatures from 2000-40000 K. From these results the equations of state are fit for extreme conditions in planetary core from Earth to Jupiter and beyond. Transport properties are also being computed from snapshots of the MD runs. Good agreement is found with new experiments and results are consistent with a thermally driven dynamo over Earth history.

Xu, J., Zhang, P., Haule, K., Minar, J., Wimmer, S., Ebert, H. & Cohen, R. E. Thermal Conductivity and Electrical Resistivity of Solid Iron at Earth's Core Conditions from First Principles. Phys Rev Lett 121, 096601, doi:10.1103/PhysRevLett.121.096601 (2018).