Effects of different alloying elements M (M =Fe,Ni,Mn,Si,Mo,Cu,Y)on Cr2O3 with Cl:a first-principles study

• 作者: Ya-nan Niu Nan Dong Si Liu Jing Yang Pei-de Han Yu-cheng Wu
• 来源期刊: 钢铁研究学报（英文版）
• 年，卷（期）: 2021,（5）
• 所属期刊栏目: ORIGINAL PAPERS
• 页码范围: 613-620
• 页数: 8页
• 语种: 英文

摘要

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.