Ab initio melting temperatures of bcc and hcp iron under the Earth's inner core condition (2205.02290v2)

Abstract: There has been a long debate on the stable phase of iron under the Earth's inner core conditions. Because of the solid-liquid coexistence at the inner core boundary, the thermodynamic stability of solid phases directly relates to their melting temperatures, which remains considerable uncertainty. In the present study, we utilized a semi-empirical potential fitted to high-temperature ab initio data to perform a thermodynamic integration from classical systems described by this potential to ab initio systems. This method provides a smooth path for thermodynamic integration and significantly reduces the uncertainty caused by the finite-size effect. Our results suggest the hcp phase is the stable phase of pure iron under the inner core conditions, while the free energy difference between the hcp and bcc phases is tiny, on the order of 10s meV/atom near the melting temperature.