Self‐healing anti‐corrosion coatings: A mechanism study using computational materials science

Abstract

AbstractSelf‐healing coatings possess the remarkable ability to autonomously mend damages and restore their corrosion protection capabilities, which are compromised due to environmental influences or external forces. The progression of computational materials science has significantly bolstered theoretical explorations into self‐healing anti‐corrosion coatings. Such inquiries enhance our grasp of self‐healing mechanisms, refine coating efficacy, and curtail the expenditures associated with empirical approaches. The research advancements in computational materials science for self‐healing coatings are reviewed here. It delineates the theoretical elucidation of self‐healing mechanisms through the lens of molecular dynamics, density functional theory, Monte Carlo simulations, and finite element analysis. The computational exploration of intrinsic self‐healing coatings primarily involves dynamic reversible covalent bonds, dynamic reversible non‐covalent bonds, and shape memory effect; whereas, extrinsic self‐healing coatings concentrate on the modalities of film‐forming substances and the adsorption behaviours of corrosion inhibitors. These simulation techniques not only shed light on the self‐healing processes at a microscopic scale but also enable the prediction and enhancement of the macroscopic performance attributes of the coatings in practical applications. The merits and constraints of these computational simulation methodologies when applied to self‐healing coatings are critically assessed. Looking ahead, efforts will be directed towards a more profound amalgamation of computational simulations, empirical investigations, and artificial intelligence. This will pave the way for creating a comprehensive database cataloguing the self‐healing properties of coatings, thereby streamlining material selection and design with greater efficiency.