Ab initio superionic-liquid phase diagram of Fe1-xOx under Earth's inner core conditions

TL;DR

This paper presents an ab initio phase diagram for Fe1-xOx under Earth's inner core conditions, revealing superionic states of oxygen in iron phases and their implications for core composition.

Contribution

It introduces a thermodynamic approach to map the superionic-liquid phase diagram of Fe1-xOx at core conditions, highlighting the stability of superionic states and their geophysical significance.

Findings

Oxygen forms superionic states in hcp and bcc Fe phases.

Superionic states influence iron diffusion in bcc lattice.

Higher oxygen concentration in Earth's core than previously estimated.

Abstract

The superionic state is a phase of matter in which liquid-like ionic mobility coexists with a solid crystalline lattice. Recently identified in Earth's inner core (IC), this state has attracted considerable attention for its unique kinetic behavior and geophysical implications. However, the ab initio phase diagram describing the equilibrium between the superionic phase and the liquid solution under core conditions remains largely unexplored. Here, we present a thermodynamic approach to compute the Gibbs free energy and construct the ab initio superionic-liquid phase diagram for the Fe1-xOx system under IC conditions. We find that oxygen forms superionic states in both hcp and bcc Fe phases, with a pronounced influence on cooperative diffusion of iron in the bcc lattice. The stability fields of these superionic phases are sensitive to oxygen stoichiometry. The presence of superionic states leads to a higher oxygen concentration in the IC than previously estimated. Our work establishes a framework for investigating superionic-liquid equilibria under extreme conditions.