Foundational atomistic models reproduce some structural and dynamical properties of iron alloys under core conditions but none consistently match first-principles benchmarks due to missing explicit treatment of thermal electronic excitations.
Zhang et al., Oxygen Driving Hydrogen Into the Inner Core: Implications for the Earth's Core Composition
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Assessing foundational atomistic models for iron alloys under Earth's core conditions
Foundational atomistic models reproduce some structural and dynamical properties of iron alloys under core conditions but none consistently match first-principles benchmarks due to missing explicit treatment of thermal electronic excitations.