Theoretical predictions of melting behaviors of hcp iron up to 4000 GPa

Abstract

The high-pressure melting diagram of iron is a vital ingredient for the geodynamic modeling of planetary interiors. Nonetheless, available data for molten iron show an alarming discrepancy. Herein, we propose an efficient one-phase approach to capture the solid-liquid transition of iron under extreme conditions. Our basic idea is to extend the statistical moment method to determine the density of iron in the TPa region. On that basis, we adapt the work-heat equivalence principle to appropriately link equation-of-state parameters with melting properties. This strategy allows explaining cutting-edge experimental and ab initio results without massive computational workloads. Our theoretical calculations would be helpful to constrain the chemical composition, internal dynamics, and thermal evolution of the Earth and super-Earths.