Atomic-Scale Corrosion Mechanism of Steel in NaCl Aqueous Solution: Effects of Temperature and Dissolved Oxygen
Year: 2026
Type: article
Abstract: The corrosion of steel in chloride-containing aqueous environments can lead to progressive surface damage and structural degradation, posing a serious threat to the service reliability of marine and related engineering structures. In this study, reactive molecular dynamics simulations were employed to investigate the atomic-scale corrosion behavior of Fe-C steel in NaCl aqueous solution under different temperatures and dissolved oxygen contents. During the corrosion process, H2O, O2, and Cl− migrate to the steel surface, accompanied by H2O dissociation, Fe-O/Fe-Cl bond formation, and Fe dissolution, while corrosion-induced von Mises stress and volumetric strain are mainly distributed in the oxide layer; increasing temperature promotes Fe dissolution, oxide layer thickening, and local deformation, whereas higher dissolved oxygen content enhances Fe-O reactions and oxide growth. Overall, temperature primarily enhances corrosion by accelerating atomic transport and interfacial reaction kinetics, whereas dissolved oxygen affects corrosion through its combined influence on interfacial oxidation, Cl−-mediated reactions, and the evolution of the corrosion product layer, providing an atomic-scale insight into steel corrosion in Cl−-containing aqueous environments.
Source: Symmetry
DOI: 10.3390/sym18101711
Institutions: Hunan University, Luoyang Ship Material Research Institute
Language: English
Subfield: Materials Chemistry
Field: Materials Science
Domain: Physical Sciences
Open Access status: gold
Estimated APC paid: $2,896
OpenAlex ID: W7221801057
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