【摘 要】
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Using the first-principles methods,the effects of different alloying elements M (M =Fe,Ni,Mn,Si,Mo,Cu,Y) on Cr2O3 with C1 adsorption are studied.The results sho
【机 构】
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College of Materials Science and Engineering,Taiyuan University of Technology,Taiyuan 030024,Shanxi,
论文部分内容阅读
Using the first-principles methods,the effects of different alloying elements M (M =Fe,Ni,Mn,Si,Mo,Cu,Y) on Cr2O3 with C1 adsorption are studied.The results show that the layer distance of all doped models has been widened to different degrees with C1 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 C1 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 C1 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.
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