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Development and Applications of a Magnetism‐Aware General‐Purpose Atomic Cluster Expansion Potential for the Fe‐O‐H Ternary System

https://doi.org/10.1002/advs.76709
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Outgoing claims: the papers this work cites, builds on, or argues with.

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Chemisorption of hydrogen on iron surfaces
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First-principles investigation of hydrogen trapping and diffusion at grain boundaries in nickel
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Influence of microstructure and atomic-scale chemistry on the direct reduction of iron ore with hydrogen at 700°C
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Ab initio investigation of the screw dislocation-hydrogen interaction in bcc tungsten and iron
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Elucidating the microstructure evolution during hydrogen-based direct reduction via a case study of single crystal hematite
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LAMMPS - a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales
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Massively parallel symplectic algorithm for coupled magnetic spin dynamics and molecular dynamics
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The effect of atomic hydrogen on the behavior of a single dislocation of 〈111〉{112} in bcc tungsten: Atomistic study
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First-principles calculations of hydrogen trapping energy at an edge dislocation core in iron
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A DFT study of the hematite surface state in the presence of H2, H2O and O2
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Hydrogen Embrittlement as a Conspicuous Material Challenge─Comprehensive Review and Future Directions
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A First-Principles Microkinetic Rate Equation Theory for Heterogeneous Reactions: Application to Reduction of Fe2O3 in Chemical Looping
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Efficient Parametrization of Transferable Atomic Cluster Expansion for Water
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Oxygen Vacancies Engineering of Iron Oxides Films for Solar Water Splitting
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THE CORROSION OF IRON.
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Hydrogen Adsorption Structures and Energetics on Iron Surfaces at High Coverage
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High‐Pressure Melting Curve of FeH: Implications for Eutectic Melting Between Fe and Non‐Magnetic FeH
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On Some Remarkable Changes Produced in Iron and Steel by the Action of Hydrogen and Acids
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The Corrosion of Iron and Steel
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Complexions at the iron-magnetite interface
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Performant implementation of the atomic cluster expansion (PACE) and application to copper and silicon
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Magnetic Moment Tensor Potentials for collinear spin-polarized materials reproduce different magnetic states of bcc Fe
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Non-collinear magnetic atomic cluster expansion for iron
inferredcites →https://doi.org/10.1038/s41524-025-01574-wopenalex-snapshot
Development of an atomic cluster expansion potential for iron and its oxides
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Automated generation of structure datasets for machine learning potentials and alloys
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Strategies for improving the sustainability of structural metals
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A complete ab initio thermodynamic and kinetic catalogue of the defect chemistry of hematite α-Fe 2 O 3 , its cation diffusion, and sample donor dopants
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Multiple hydrogen trapping at monovacancies
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Interatomic Interaction Models for Magnetic Materials: Recent Advances
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Visualization and analysis of atomistic simulation data with OVITO–the Open Visualization Tool
inferredcites →https://doi.org/10.1088/2516-1075/acd158openalex-snapshot
Thermokinetics of point defects in α-Fe 2 O 3
inferredcites →https://doi.org/10.1093/oso/9780198788669.001.0001openalex-snapshot
Atomistic Spin Dynamics
inferredcites →https://doi.org/10.1103/physrevb.107.104103openalex-snapshot
Systematic atomic structure datasets for machine learning potentials: Application to defects in magnesium
inferredcites →https://doi.org/10.1103/physrevb.110.104427openalex-snapshot
Physics-informed time-reversal equivariant neural network potential for magnetic materials
inferredcites →https://doi.org/10.1103/physrevb.67.174105openalex-snapshot
Stability and clusterization of hydrogen-vacancy complexes in α − Fe : An ab initio study
inferredcites →https://doi.org/10.1103/physrevb.75.233406openalex-snapshot
Surface termination of hematite at environmental oxygen pressures: Experimental surface phase diagram
inferredcites →https://doi.org/10.1103/physrevb.86.174110openalex-snapshot
Diffusion of hydrogen within idealized grains of bcc Fe: A kinetic Monte Carlo study
inferredcites →https://doi.org/10.1103/physrevb.87.174103openalex-snapshot
Interplay between hydrogen and vacancies in α -Fe
inferredcites →https://doi.org/10.1103/physrevb.99.014104openalex-snapshot
Atomic cluster expansion for accurate and transferable interatomic potentials
inferredcites →https://doi.org/10.1103/physrevlett.113.265504openalex-snapshot
New Iron Hydrides under High Pressure
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Is Hydrogen Diffusion along Grain Boundaries Fast or Slow? Atomistic Origin and Mechanistic Modeling
inferredcites →https://doi.org/10.1103/physrevlett.130.168001openalex-snapshot
Effect of Pore Formation on Redox-Driven Phase Transformation
inferredcites →https://doi.org/10.1103/physrevlett.77.3865openalex-snapshot
Generalized Gradient Approximation Made Simple
inferredcites →https://doi.org/10.1103/physrevmaterials.5.113606openalex-snapshot
General-purpose neural network interatomic potential for the α -iron and hydrogen binary system: Toward atomic-scale understanding of hydrogen embrittlement
inferredcites →https://doi.org/10.1103/physrevmaterials.6.043604openalex-snapshot
Angular-dependent interatomic potential for large-scale atomistic simulation of the Fe-Cr-H ternary system
inferredcites →https://doi.org/10.1103/physrevmaterials.8.033804openalex-snapshot
Collinear-spin machine learned interatomic potential for Fe7Cr2Ni alloy
inferredcites →https://doi.org/10.1103/physrevmaterials.9.033802openalex-snapshot
Charge-constrained atomic cluster expansion
inferredcites →https://doi.org/10.1126/science.aaz0122openalex-snapshot
Observation of hydrogen trapping at dislocations, grain boundaries, and precipitates
inferredcites →https://doi.org/10.21105/joss.01944openalex-snapshot
WulffPack: A Python package for Wulff constructions
inferredcites →https://doi.org/10.3390/ma13102288openalex-snapshot
Hydrogen Trapping in bcc Iron
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Screw dislocations in BCC transition metals: from ab initio modeling to yield criterion

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