Investigation of the dissolution and diffusion properties of interstitial oxygen at grain boundaries in body-centered-cubic iron by the first-principles study
文献类型：期刊论文
| 作者 | Liu, Zhijie1,4; Zhang, Yange1; Li, Xiangyan1; Xu, Yichun1; Wu, Xuebang1; Liu, Changsong1; Kong, Xiangshan2; Yao, Cunfeng3 ; Wang, Zhiguang3
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| 刊名 | RSC ADVANCES
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| 出版日期 | 2021-03-09 |
| 卷号 | 11期号:15页码:8643-8653 |
| DOI | 10.1039/d1ra00367d |
| 通讯作者 | Zhang, Yange(yangezhang@issp.ac.cn) ; Xu, Yichun(xuyichun@issp.ac.cn) |
| 英文摘要 | Oxidation corrosion of steel is a universal problem in various industries and severely accelerated in nuclear reactors. First-principles calculations are performed to explore the dissolution and diffusion properties of interstitial oxygen in the body-centered-cubic iron grain boundaries sigma 3110(111) and sigma 5001(310). Solution energies indicate that interstitial oxygen atoms prefer to dissolve in body-centered-cubic iron, and energetically segregate to grain boundaries. Energy barriers show that oxygen atoms would segregate towards sigma 3110(111) with a low energy barrier. However, they concentrate to the transition region of sigma 5001(310) due to the high-energy barrier in the transition zone. When O atoms arrive at grain boundaries, they would stay there due to the larger solution energy and diffusion energy barrier in grain boundaries compared to that in the defect-free Fe bulk. These results indicate that O atoms would prefer to diffuse through the bulk, and oxidize grain boundaries. This study provides insight into oxidation phenomena in experiments and necessary parameters for future studies on the oxidation of steel under irradiation in nuclear reactors. |
| 资助项目 | National Key Research and Development Program of China[2017YFE0302400] ; National Key Research and Development Program of China[2018YFE0308102] ; National Natural Science Foundation of China[11735015] ; National Natural Science Foundation of China[U1832206] ; National Natural Science Foundation of China[51871207] ; National Natural Science Foundation of China[52071314] ; National Natural Science Foundation of China[U1967211] ; National Natural Science Foundation of China[51771185] ; National Natural Science Foundation of China[51671185] ; Center for Computation Science Hefei Institutes of Physical Sciences |
| WOS研究方向 | Chemistry |
| 语种 | 英语 |
| 出版者 | ROYAL SOC CHEMISTRY |
| WOS记录号 | WOS:000623512700026 |
| 资助机构 | National Key Research and Development Program of China ; National Natural Science Foundation of China ; Center for Computation Science Hefei Institutes of Physical Sciences |
| 源URL | [http://119.78.100.186/handle/113462/137674]  |
| 专题 | 中国科学院近代物理研究所 |
| 通讯作者 | Zhang, Yange; Xu, Yichun |
| 作者单位 | 1.Chinese Acad Sci, HFIPS, Inst Solid State Phys, Key Lab Mat Phys, Hefei 230031, Peoples R China 2.Shandong Univ, Key Lab Liquid Solid Struct Evolut & Proc Mat, Minist Educ, Jinan 250061, Shandong, Peoples R China 3.Chinese Acad Sci, Inst Modern Phys, Lanzhou 730000, Peoples R China 4.Anhui Univ, Inst Phys Sci & Informat Technol, Hefei 230601, Peoples R China |
| 推荐引用方式 GB/T 7714 | Liu, Zhijie,Zhang, Yange,Li, Xiangyan,et al. Investigation of the dissolution and diffusion properties of interstitial oxygen at grain boundaries in body-centered-cubic iron by the first-principles study[J]. RSC ADVANCES,2021,11(15):8643-8653. |
| APA | Liu, Zhijie.,Zhang, Yange.,Li, Xiangyan.,Xu, Yichun.,Wu, Xuebang.,...&Wang, Zhiguang.(2021).Investigation of the dissolution and diffusion properties of interstitial oxygen at grain boundaries in body-centered-cubic iron by the first-principles study.RSC ADVANCES,11(15),8643-8653. |
| MLA | Liu, Zhijie,et al."Investigation of the dissolution and diffusion properties of interstitial oxygen at grain boundaries in body-centered-cubic iron by the first-principles study".RSC ADVANCES 11.15(2021):8643-8653. |
入库方式： OAI收割
来源：近代物理研究所
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