Effects of oxygen concentration and irradiation defects on the oxidation corrosion of body-centered-cubic iron surfaces:A first-principles study  

作　　者：Zhiqiang Ye Yawei Lei Jingdan Zhang Yange Zhang Xiangyan Li Yichun Xu Xuebang Wu C.S.Liu Ting Hao Zhiguang Wang 叶志强;雷亚威;张静丹;张艳革;李祥艳;许依春;吴学邦;刘长松;郝汀;王志光(Key Laboratory of Materials Physics,Institute of Solid State Physics,HFIPS,Chinese Academy of Sciences,Hefei 230031,China;University of Science and Technology of China,Hefei 230026,China;School of Mechanical Engineering,Suzhou University of Science and Technology,Suzhou 215009,China;Institute of Modern physics,Chinese Academy of Sciences,Lanzhou 730000,China)

机构地区：[1]Key Laboratory of Materials Physics,Institute of Solid State Physics,HFIPS,Chinese Academy of Sciences,Hefei 230031,China [2]University of Science and Technology of China,Hefei 230026,China [3]School of Mechanical Engineering,Suzhou University of Science and Technology,Suzhou 215009,China [4]Institute of Modern physics,Chinese Academy of Sciences,Lanzhou 730000,China

出　　处：《Chinese Physics B》2022年第8期566-577,共12页中国物理B（英文版）

基　　金：Project supported by the National Key Research and Development Program of China(Grant Nos.2017YFE0302400 and 2017YFA0402803);the National Nature Science Foundation of China(Grant Nos.11735015,52071314,51871207,U1832206,12075274,U1967211,52171084);Hefei Advanced Computing Center。

摘　　要：Oxidation corrosion of steels usually occurs in contact with the oxygen-contained environment, which is accelerated by high oxygen concentration and irradiation. The oxidation mechanism of steels is investigated by the adsorption/solution of oxygen atoms on/under body-centered-cubic(bcc) iron surfaces, and diffusion of oxygen atoms on the surface and in the near-surface region. Energetic results indicate that oxygen atoms prefer to adsorb at hollow and long-bridge positions on the Fe(100) and(110) surfaces, respectively. As the coverage of oxygen atoms increases, oxygen atoms would repel each other and gradually dissolve in the near-surface and bulk region. As vacancies exist, oxygen atoms are attracted by vacancies, especially in the near-surface and bulk region. Dynamic results indicate that the diffusion of O atoms on surfaces is easier than that into near-surface, which is affected by oxygen coverage and vacancies. Moreover, the effects of oxygen concentration and irradiation on oxygen density in the near-surface and bulk region are estimated by the Mc Lean’s model with a simple hypothesis.

关 键 词：oxidation corrosion oxygen concentration irradiation defects bcc-Fe surfaces first-principles study 

分 类 号：TG172[金属学及工艺—金属表面处理]