Density Functional Theory: An Essential Partner in the Integrated Computational Materials Engineering Approach to Corrosion
HB Ke and CD Taylor, CORROSION, 75, 708-726 (2019).
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.
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