Effects of different alloying elements M(M=Fe,Ni,Mn,Si,Mo,Cu,Y)on Cr_(2)0_(3)with Cl:a first-principles study

Using the first-principles methods,the effects of different alloying elements M(M=Fe,Ni,Mn,Si,Mo,Cu,Y)on Cr_(2)0_(3)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.