First-principles study of surface orientation dependent corrosion of BCC iron. (March 2022)

• Record Type: Journal Article
• Authors: Jin, Hongmei; Blackwood, Daniel John; Wang, Ying; Ng, Man-Fai; Tan, Teck Leong
• Is Part Of: Corrosion science. Volume 196(2022)
• Publication Date: 2022-03
• Subjects: Corrosion -- Iron -- Anodic dissolution -- First-principles calculations; Corrosion and anti-corrosives -- Periodicals; 620.11223
• DOI: 10.1016/j.corsci.2021.110029
• Languages: English
• ISSNs: 0010-938X

Abstract

Abstract: Using inputs from first-principles calculations, an ab initio model was employed to investigate crystal orientation dependent corrosion behavior of BCC iron. Results showed that the sequence of corrosion susceptibility of BCC Fe surfaces is in the order of (100) > (111) > (211) > (310) > (110). The higher corrosion current on (100) surface suggests that cathodic hydrogen evolution may largely determine the corrosion reactions under acidic environment. The predicted corrosion potential and current for lower index planes are in general agreement with available experiment. The model was further applied to study alloying effects with results validated via weight loss analysis of alloyant fabricated by arc melting. Graphical Abstract: ga1 Highlights: A model combining first principles calculation with the Butler‐Volmer equation was built for the study of anodic dissolution of BCC Fe. Polarization curves for five crystal orientations of BCC-Fe were calculated based on the developed model. The predicted corrosion potential and current for lower index planes are in general agreement with available experiment. The model was further applied to study alloying effects from Mo, Cr, Ni and Mn, with results validated via weight loss analysis of alloyant.