中国物理B ›› 2022, Vol. 31 ›› Issue (8): 86802-086802.doi: 10.1088/1674-1056/ac633c

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

Zhiqiang Ye(叶志强)1,2, Yawei Lei(雷亚威)1,2, Jingdan Zhang(张静丹)1,2, Yange Zhang(张艳革)1,2,†, Xiangyan Li(李祥艳)1,2, Yichun Xu(许依春)1,2,‡, Xuebang Wu(吴学邦)1,2, C. S. Liu(刘长松)1,2, Ting Hao(郝汀)3, and Zhiguang Wang(王志光)4   

  1. 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
  • 收稿日期:2021-12-27 修回日期:2022-03-15 接受日期:2022-04-01 出版日期:2022-07-18 发布日期:2022-07-23
  • 通讯作者: Yange Zhang, Yichun Xu E-mail:yangezhang@issp.ac.cn;xuyichun@issp.ac.cn
  • 基金资助:
    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), and Hefei Advanced Computing Center.

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

Zhiqiang Ye(叶志强)1,2, Yawei Lei(雷亚威)1,2, Jingdan Zhang(张静丹)1,2, Yange Zhang(张艳革)1,2,†, Xiangyan Li(李祥艳)1,2, Yichun Xu(许依春)1,2,‡, Xuebang Wu(吴学邦)1,2, C. S. Liu(刘长松)1,2, Ting Hao(郝汀)3, and Zhiguang Wang(王志光)4   

  1. 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
  • Received:2021-12-27 Revised:2022-03-15 Accepted:2022-04-01 Online:2022-07-18 Published:2022-07-23
  • Contact: Yange Zhang, Yichun Xu E-mail:yangezhang@issp.ac.cn;xuyichun@issp.ac.cn
  • Supported by:
    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), and Hefei Advanced Computing Center.

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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 McLean's model with a simple hypothesis.

关键词: oxidation corrosion, oxygen concentration, irradiation defects, bcc-Fe surfaces, first-principles study

Abstract: 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 McLean's model with a simple hypothesis.

Key words: oxidation corrosion, oxygen concentration, irradiation defects, bcc-Fe surfaces, first-principles study

中图分类号:  (Ab initio calculations of adsorbate structure and reactions)

  • 68.43.Bc
73.20.Hb (Impurity and defect levels; energy states of adsorbed species) 28.52.Fa (Materials)