Atomic-scale corrosion mechanism of reinforcing steel utilizing reactive force field based on JAX-ReaxFF optimization framework

GJ Liu and FM Shen and C Liu and ZY Liu and YS Zhang, COMPUTATIONAL MATERIALS SCIENCE, 250, 113737 (2025).

DOI: 10.1016/j.commatsci.2025.113737

In this study, a reactive force field (ReaxFF) with Fe-Cl parameters was developed by JAX-ReaxFF to provide atomic-scale insights into chloride- induced steel corrosion mechanisms and behavior. Reactive molecular dynamics simulations were employed to investigate the corrosion process of the Fe(100) surface in chloride- containing solutions. The simulations revealed that corrosion initiation occurs with the accumulation of chloride ions on the steel surface, followed by the catalytic dissolution of Fe atoms from the substrate. The corrosion rate exhibits a rapid initial phase, which eventually stabilizes. The surface morphology of the Fe substrate evolves from localized to widespread corrosion. Additionally, coordination number statistics and radial distribution function (RDF) calculations for Fe atoms in the oxidized layer of the Fe substrate indicate that the resulting oxidation products are mixed oxides, predominantly Fe2+ oxides, with chloride ions not being incorporated into the corrosion products. A parallel XRD and electrochemical analysis were conducted as a validation for the results in ReaxFF-MD simulation.

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