Melting Temperature of Iron Under the Earth's Inner Core Condition from Deep Machine Learning

Abstract

Constraining the melting temperature of iron under Earth's inner core conditions is crucial for understanding core dynamics and planetary evolution. Here, we develop a deep potential (DP) model for iron that explicitly incorporates electronic entropy contributions governing thermodynamics under Earth's core conditions. Extensive benchmarking demonstrates the DP's high fidelity across relevant iron phases and extreme pressure and temperature conditions. Through thermodynamic integration and direct solid-liquid coexistence simulations, the DP predicts melting temperatures for iron at the inner core boundary, consistent with previous \textit{ab initio} results. This resolves the previous discrepancy of iron's melting temperature at ICB between the DP model and \textit{ab initio} calculation and suggests the crucial contribution of electronic entropy. Our work provides insights into machine learning melting behavior of iron under core conditions and provides the basis for future development of binary or ternary DP models for iron and other elements in the core.

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Cited by in corpus (4)

• The Fe-Ni phase diagram and the Earth's inner core structure
• Ab initio superionic-liquid phase diagram of Fe1-xOx under Earth's inner core conditions
• Understanding the two-step nucleation of iron at Earth's inner core conditions: a comparative molecular dynamics study
• Incorporating Gibbs free energy into interatomic potential fitting