Abstract
Geothite is a kind of rust which is formed on the weathering steel. The rust layer of geothite shows good protective performance against the corrosion in an atmospheric environment. Besides, goethite becomes Cr-goethite by containing Cr in its structure and improve the protective performance. To control the rust layer on steels, it is important to clarify effect of Cr on the nano-structure of Goethite. In this study, the nano-structure of Cr-geothite is investigated by Molecular Dynamic Method. The Modified Embedded Atom Method is applied to estimate the interatomic interactions and relaxation calculations were carried out for some types of Cr-Goethite models. In addition, Ab-initio calculation was applied for the estimation of electronic density distribution.
