Iron hydride FeHx in the Earth's inner core and its geophysical implications

Abstract

The Earth's inner core, formed as a result of cooling and crystallization of the outer core iron alloys, plays a fundamental role in the evolution of our planet. There is still much uncertainty on the phases of iron at high pressures and temperatures. Furthermore, the chemical composition of the Earth's core has attracted growing attention in the last several decades. The presence of small amounts of light alloying elements such as Si, O, S, C, and H in the core has been proposed to explain the seismic and density anomalies in the Earth's core. Among these light elements, hydrogen has the highest abundance in the solar system, and therefore, it is potentially one of the main light elements in the Earth's core. In order to explore the possibility, structure, mobility, and concentration of H in the Earth's inner core, especially under high temperatures, we have employed evolutionary crystal structure prediction methods and density functional theory (DFT) calculations to examine the structural models of Fe-H binary at core pressure and temperature conditions[1]. The influence of temperature on the stabilities of the Fe-H binary has been simulated within the quasi-harmonic approximation (QHA) framework. Molecular dynamics calculations are also performed to detect the state and mobility of H under core conditions. The ionic conductivity of Fe-H alloy, as well as the H concentration in the Earth's inner core, was determined, and its implications on the composition and evolution of the Earth's core are discussed [2,3]. Our study suggests that the Fe-H binary adopts numerous possible structures under core-like conditions, while the fcc structure is concluded to be a strong candidate for the H-bearing phase in the Earth's inner core. The high mobility of H in the solid Fe lattice at high temperatures indicates that H is transferred to a superionic state, where the H superionic state transfer temperature in Fe fcc lattice is ∼500 K higher than that in the hcp Fe system. H is a key light element for reducing the density and elastic modulus of Fe, but the wave velocities of the Fe-H binary still remain too high to account for the seismological observations of the inner core. Other light elements are, therefore, also required to match all the geophysical models.