Advances in understanding iron/steel corrosion mechanisms using DFT and MD simulations

Steel structures form the backbone of modern infrastructure, providing strength and durability to buildings, bridges, and other critical constructions. However, iron/steel corrosion is a prevalent issue leading to significant maintenance costs and safety concerns across various industries. Understanding and inhibiting iron/steel corrosion is vital to ensuring the sustainability of these industries. Capturing atomistic scale corrosion mechanisms and interactions using traditional experimental methods is challenging. Recent advances in computational materials chemistry, particularly density functional theory (DFT) and molecular dynamics (MD) simulations have significantly enhanced our understanding of the corrosion mechanism. This review focuses on the latest progresses using DFT and MD simulations to investigate iron/steel corrosion at the atomistic level. We discuss how these methods are employed to understand the fundamental process of oxidation, passivation and depassivation mechanisms, and the role of aggressive agents so that more effective corrosion prevention methods can be developed. This review aims to provide a comprehensive literature study on iron/steel corrosion mechanisms using computational tools and their contribution in understanding and prevention of corrosion.