Review, Recent advances in the application of Density Functional Theory (DFT) and Molecular Dynamics (MD) simulations to elucidate metal corrosion mechanisms
Recent advances in the application of Density Functional Theory (DFT) and Molecular Dynamics (MD) simulations to elucidate metal corrosion mechanisms
DOI:
https://doi.org/10.65273/hhit.jna.2026.2.1.024Keywords:
Metal corrosion, Density Functional Theory, Molecular dynamics simulation, Adsorption mechanism, Multiscale modelAbstract
Over the past decade, atomistic simulation techniques, particularly Density Functional Theory (DFT) and Molecular Dynamics (MD), have become essential for understanding metal corrosion at electronic and atomic scales. DFT offers quantitative insight into adsorption energetics, electronic structure evolution, and reaction pathways governing metal–environment interactions, whereas MD enables dynamic modeling of ion transport, inhibitor adsorption, and passive film stability under realistic conditions. Recent studies show that integrating DFT and MD significantly improves predictive understanding of corrosion involving aggressive species (Cl⁻, SO₄²⁻, H⁺), oxide film growth, alloying effects, and inhibitor performance. Moreover, multiscale approaches linking atomistic simulations with continuum models allow quantitative prediction of corrosion kinetics and material degradation. This review summarizes advances in DFT- and MD-based corrosion modeling from 2020 to 2025, discusses key methodological limitations, and highlights emerging trends such as reactive force fields, ab initio molecular dynamics, and machine learning-assisted simulations, with emphasis on validation and predictive reliability.
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