Effects of different alloying elements M (M = Fe, Ni, Mn, Si, Mo, Cu, Y) on Cr2O3 with Cl: a first-principles study
Ya-nan Niu1,2, Nan Dong1,2, Si Liu1,2, Jing Yang1,2, Pei-de Han1,2, Yu-cheng Wu1
1 College of Materials Science and Engineering, Taiyuan University of Technology, Taiyuan 030024, Shanxi, China 2 Shanxi Engineering Technology Research Center for Energy Materials and Analysis and Testing, Taiyuan University of Technology, Taiyuan 030024, Shanxi, China
Abstract:Using the first-principles methods, the effects of different alloying elements M (M = Fe, Ni, Mn, Si, Mo, Cu, Y) on Cr2O3 with Cl adsorption are studied. The results show that the layer distance of all doped models has been widened to different degrees with Cl adsorption. When Mo or Y is doped into the passive film, the difference of layer distance is reduced to a certain extent. The interaction between alloying elements and Cl is studied by calculating the adsorption height, bond population and electron density difference. The results show that Mo and Y can inhibit Cl erosion and improve the corrosion resistance of passive film. Furthermore, we investigate the CrMoFe and CrMoY co-doped system with Cl adsorption. The calculations point out that when Mo and Y are doped together in the passive film, the corrosion resistance of the system is more prominent than that of CrMo, CrY and CrMoFe co-doping systems.
Ya-nan Niu,Nan Dong,Si Liu, et al. Effects of different alloying elements M (M = Fe, Ni, Mn, Si, Mo, Cu, Y) on Cr2O3 with Cl: a first-principles study[J]. Journal of Iron and Steel Research International, 2021, 28(5): 613-620.