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oai:figshare.com:article/34051162 2026-10-02T02:06:54Z category_1 category_915 category_7 category_12 category_24 category_873 category_39 category_46 category_811 category_132 category_135 portal_63 item_type_2 month_year_10_2026

Nucleation and Coalescence of Wüstite-like Motifs in Oxygen-Deficient Magnetite: A Deep-Potential Molecular Dynamics Study Zeng Liang (11158451) Kejiang Li (4631590) Jianliang Zhang (448868) Alberto N. Conejo (25160461) Biophysics Physical Sciences not elsewhere classified Medicine Cell Biology Evolutionary Biology Chemical Sciences not elsewhere classified Ecology Immunology Mathematical Sciences not elsewhere classified Infectious Diseases Computational Biology wu ̈ stite scale molecular dynamics resisted direct simulation migration barrier among larger deviations emerging iron oxide reduction force trends together extended local domains like local order protocol isolates oxide local structural reconstruction validated fe – valence fe – like motifs emerge complete equilibrium fe vacancy configuration gives 4 </ sub 3 </ sub selected dft single imposed stochastic oxygen deep potential trained like motifs side reconstruction removal protocol dft single imposed oxygen lowest fe windowed mean surface energetics surface configurations simulations establish required fidelity point energies point checks nonstationary lattice mediated solid magnetite drives environments decrease deficient states deficient magnetite deficient configurations deficient conditions cation redistribution accessible scales 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 the required fidelity. We developed a DFT-validated Fe–O Deep Potential trained on bulk, defective, and surface configurations and applied it in large-scale molecular dynamics with an imposed stochastic oxygen-removal protocol. The potential reproduces DFT energy and force trends together with vacancy and surface energetics. DFT single-point checks on oxygen-deficient configurations and equation-of-state calculations for Fe₃O₄ and FeO further delineate the transferability of the potential, with larger deviations emerging in the most strongly oxygen-deficient states. As oxygen is removed, four-coordinated O environments decrease while six-coordinated wüstite-like motifs emerge, grow, and coalesce into extended local domains. Deep-Potential nudged elastic band (DP-NEB) calculations, benchmarked against selected DFT single-point energies, show that the coupled O/Fe-vacancy configuration gives the lowest Fe-migration barrier among the selected local rearrangement pathways. Time-windowed mean-squared displacements yield apparent Fe and O diffusivities that evolve in the nonstationary lattice. These simulations establish a defect-mediated solid-state response toward wüstite-like local order under imposed oxygen-deficient conditions, rather than the formation of a complete equilibrium Fe_1–xO phase. The protocol isolates oxide-side reconstruction and does not explicitly treat hydrogen chemistry. 2026-10-01T00:00:00Z Dataset Media 10.1021/acs.chemmater.6c02276.s002 https://figshare.com/articles/media/Nucleation_and_Coalescence_of_Wu_stite-like_Motifs_in_Oxygen-Deficient_Magnetite_A_Deep-Potential_Molecular_Dynamics_Study/34051162 CC BY-NC 4.0