Alberto N. Conejo

Nucleation and Coalescence of Wüstite-like Motifs in Oxygen-Deficient Magnetite: A Deep-Potential Molecular Dynamics Study

Oxygen loss in magnetite drives the cation redistribution and local structural reconstruction that control the rate of iron oxide reduction, but this coupling has resisted direct simulation: the reconstruction develops far beyond DFT-accessible scales, and classical potentials cannot describe mixed-valence Fe–O with...