Computational insights into the corrosion-resistant alloying elements on Fe(110) surface

Abstract

Designing corrosion-resistant alloys is heavily dependent on the understanding of alloying effects on the formation of protective oxide film in adverse environments. In this study, first-principles calculations are carried out to systematically investigate the adsorption properties including adsorption energy, geometry structure, and electron structure of O and Cl on alloying-atom-doped Fe(110) surfaces. It was found that Mn, Ti, Cr, W, Mo, and Nb are beneficial elements that tend to enhance the bonding of oxygen and metallic surface, and all the solute elements except for Ti are predicted to retard Cl adsorption. The competitive adsorption of O and Cl occurs on all the alloy surfaces, while doping Mn, Cr, W, Mo, and Nb can significantly reduce the negative impacts caused by Cl. The results further show that these elements are candidate alloying elements which can promote the generation of passivation film and further improve the corrosion resistance in the presence of chloride.