Effects of different alloying additives X (X = Fe, Ni, Mn, Co, Si, Nb, W, Cu, Ce, Y) and water on the structural of Cr2O3 film: a first-principles study

Abstract

This study investigates the potential effects of different alloying elements X (X = Fe, Ni, Mn, Co, Si, Nb, W, Cu, Ce, Y) in the Cr2O3 (0001) layers with water adsorption by using the first-principles method. For water adsorption, the most stable adsorption site is bridge site. By calculating the adsorption energy of the alloy element doped layer, the distances of top Cr and O layer and charge densities of Cr and O atoms, it is concluded that the vapor corrosion resistance of the oxide film was improved after doping with elements such as Fe, Ni, Mn, Co, Si, Cu, Ce and Y. In particular, the rare elements doped system can obviously enhance resistance to water vapor erosion. By adding YCo and YW, the oxidation film showed better corrosion resistance than single-element doping and CoW co-doping systems.