Effects of oxygen concentration and irradiation defects on the oxidation corrosion of body-centered-cubic iron surfaces: A first-principles study
文献类型：期刊论文
| 作者 | Ye, Zhiqiang3,4; Lei, Yawei3,4; Zhang, Jingdan3,4; Zhang, Yange3,4; Li, Xiangyan3,4 ; Xu, Yichun3,4; Wu, Xuebang3,4; Liu, C. S.3,4; Hao, Ting2; Wang, Zhiguang1
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| 刊名 | CHINESE PHYSICS B
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| 出版日期 | 2022-07-01 |
| 卷号 | 31 |
| ISSN号 | 1674-1056 |
| 关键词 | oxidation corrosion oxygen concentration irradiation defects bcc-Fe surfaces first-principles study |
| DOI | 10.1088/1674-1056/ac633c |
| 通讯作者 | Zhang, Yange(yangezhang@issp.ac.cn) ; Xu, Yichun(xuyichun@issp.ac.cn) |
| 英文摘要 | 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. |
| WOS关键词 | MAGNETIC-PROPERTIES ; ADSORPTION ; STEELS ; MECHANISM ; ENERGY |
| 资助项目 | National Key Research and Development Program of China[2017YFE0302400] ; National Key Research and Development Program of China[2017YFA0402803] ; National Nature Science Foundation of China[11735015] ; National Nature Science Foundation of China[52071314] ; National Nature Science Foundation of China[51871207] ; National Nature Science Foundation of China[U1832206] ; National Nature Science Foundation of China[12075274] ; National Nature Science Foundation of China[U1967211] ; National Nature Science Foundation of China[52171084] ; Hefei Advanced Computing Center |
| WOS研究方向 | Physics |
| 语种 | 英语 |
| 出版者 | IOP Publishing Ltd |
| WOS记录号 | WOS:000834585900001 |
| 资助机构 | National Key Research and Development Program of China ; National Nature Science Foundation of China ; Hefei Advanced Computing Center |
| 源URL | [http://ir.hfcas.ac.cn:8080/handle/334002/132143]  |
| 专题 | 中国科学院合肥物质科学研究院 |
| 通讯作者 | Zhang, Yange; Xu, Yichun |
| 作者单位 | 1.Chinese Acad Sci, Inst Modern phys, Lanzhou 730000, Peoples R China 2.Suzhou Univ Sci & Technol, Sch Mech Engn, Suzhou 215009, Peoples R China 3.Univ Sci & Technol China, Hefei 230026, Peoples R China 4.Chinese Acad Sci, HFIPS, Inst Solid State Phys, Key Lab Mat Phys, Hefei 230031, Peoples R China |
| 推荐引用方式 GB/T 7714 | Ye, Zhiqiang,Lei, Yawei,Zhang, Jingdan,et al. Effects of oxygen concentration and irradiation defects on the oxidation corrosion of body-centered-cubic iron surfaces: A first-principles study[J]. CHINESE PHYSICS B,2022,31. |
| APA | Ye, Zhiqiang.,Lei, Yawei.,Zhang, Jingdan.,Zhang, Yange.,Li, Xiangyan.,...&Wang, Zhiguang.(2022).Effects of oxygen concentration and irradiation defects on the oxidation corrosion of body-centered-cubic iron surfaces: A first-principles study.CHINESE PHYSICS B,31. |
| MLA | Ye, Zhiqiang,et al."Effects of oxygen concentration and irradiation defects on the oxidation corrosion of body-centered-cubic iron surfaces: A first-principles study".CHINESE PHYSICS B 31(2022). |
入库方式： OAI收割
来源：合肥物质科学研究院
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