Density Functional Theory: An Essential Partner in the Integrated Computational Materials Engineering Approach to Corrosion

Abstract

The utility of density functional theory (DFT) for modeling in materials science and engineering with a focus on corrosion, is broadly introduced, along with an introduction to the technique, its inputs and outputs, and the risks and benefits. Case studies from the literature in which DFT is applied to problems such as the simulation of the properties of corrosion inhibitors, oxidation of metallic surfaces, localized corrosion, and the dissolution of metallic materials are then reviewed. Some speculations as to the future utility of DFT to further corrosion science and engineering are then made.

Corrosion Inhibition of Mild Steel with Tolyltriazole

“…When the positions of the nuclei change, the electronic distribution also shifts in such a way as to minimize the total system energy. DFT can simulate the electronic structure of molecules or materials, therefore, should be considered among the most useful techniques to predict the thermodynamic and kinetic properties of corrosion inhibition 36 . Due to its theoretical-based work, DFT has been widely accepted as a "green corrosion inhibition technique" and it can be used to design corrosion inhibitors to prevent corrosion 37 .…”

A first-principles analysis of the charge transfer in magnesium corrosion

“…As experimental approaches often require complementary information to explain the occurring corrosion mechanisms on an atomistic level in detail, quantum mechanical computations constitute a highly promising strategy to gain deeper insight into the fundamental electrochemical reactions of Mg corrosion in an aqueous environment 21,22,29 . However, the physical concept behind magnesium corrosion is not determined by a single mechanism, but rather resembles an interplay between different factors such as corrosion product formation 30 , anodic regions 31 and noble impurities 32 .…”

Modeling of the cathodic and anodic polarization curves of metals and alloys at an electronic level

“…[9][10][11] Computer simulations have become an inevitable tool to study complex systems in corrosion. [12][13][14][15][16][17][18][19] For instance, the damage initiation and growth of pit corrosion of aluminum were simulated by using Monte Carlo and cellular automata approaches. 20,21 Density functional theory (DFT) can provide insights into the corrosion process at the atomic and electronic levels.…”