Competing Phases of Iron at Earth's Core Conditions From Deep‐Learning‐Aided ab‐initio Simulations

Abstract

AbstractThe properties and relative stability of different structures of iron at the extreme conditions of pressure and temperature of relevance for the Earth's core were determined with ab‐initio atomistic simulations aided by a machine‐learning force‐field. We find that the body‐centered cubic (bcc) structure is mechanically stable at core temperatures, but its free energy is marginally higher than those of the hexagonal close‐packed and face‐centered cubic structures. The bcc structure is the only structure whose shear sound velocity matches seismic data. The small free‐energy difference between competing structures suggests that the role of impurities could be crucial in stabilizing the bcc structure in the inner core.