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International Journal of Corrosion
Volume 2012 (2012), Article ID 204640, 13 pages
http://dx.doi.org/10.1155/2012/204640
Review Article

Atomistic Modeling of Corrosion Events at the Interface between a Metal and Its Environment

Materials Technology - Metallurgy (MST-6), Materials Science and Technology, Los Alamos National Laboratory, Los Alamos, NM 87545, USA

Received 30 November 2011; Accepted 7 March 2012

Academic Editor: Osama Alyousif

Copyright © 2012 Christopher D. Taylor. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

Abstract

Atomistic simulation is a powerful tool for probing the structure and properties of materials and the nature of chemical reactions. Corrosion is a complex process that involves chemical reactions occurring at the interface between a material and its environment and is, therefore, highly suited to study by atomistic modeling techniques. In this paper, the complex nature of corrosion processes and mechanisms is briefly reviewed. Various atomistic methods for exploring corrosion mechanisms are then described, and recent applications in the literature surveyed. Several instances of the application of atomistic modeling to corrosion science are then reviewed in detail, including studies of the metal-water interface, the reaction of water on electrified metallic interfaces, the dissolution of metal atoms from metallic surfaces, and the role of competitive adsorption in controlling the chemical nature and structure of a metallic surface. Some perspectives are then given concerning the future of atomistic modeling in the field of corrosion science.