First-principles study of hydrogen-vacancy complexes in Be12Ti
文献类型:期刊论文
作者 | Zhu, Xiaolu1,2; Wang, Canglong2,3; Meng, Zhaocang2,3,4; Wang, Yinlong2,4; Deng, Huiqiu5; Duan, Wenshan1; Yang, Lei2,3 |
刊名 | JOURNAL OF NUCLEAR MATERIALS |
出版日期 | 2019-11-01 |
卷号 | 525页码:7-13 |
ISSN号 | 0022-3115 |
关键词 | First-principles calculations H atoms Vacancy trapping Be12Ti |
DOI | 10.1016/j.jnucmat.2019.07.020 |
英文摘要 | First-principles calculations have been conducted to gain insight into the vacancy trapping mechanism of H atoms produced by neutron induced transmutation in Be12Ti, which is a promising candidate for the plasma facing materials in fusion reactors. The microscopic mechanisms for H trapping by four kinds of vacancies, namely, Be1, Be2, Be3, and Ti vacancy have been studied by calculating the solution energies and the trapping energies of hydrogen-vacancy complexes. We have included a zero-point energy correction that generally leads to a higher trapping energy, but the energy tendency remains unchanged. Vacancies serve as trapping centers to induce H atoms to segregate on their internal surface by providing an optimal H-embedding isosurface of charge density. The Ti vacancies exhibit a stronger H trapping ability than the Be vacancies. A Ti vacancy can capture up to ten H atoms, while the maximal number of H atoms that a Be vacancy can accommodate is four. But a Be1 vacancy can only capture two H atoms if the zero-point energy correction is included in the simulation. Among all HnVBe1 (n=1-5) complexes, the configuration of H-2 V-Be1 has the lowest H solution energy. The H-2 molecules are not formed in the most stable hydrogen-vacancy complexes explored. The present results provide a fundamental image of vacancy trapping mechanism for H atoms as well as H bubble formation in solid Be12Ti, which is extremely important for the reduction of radioactive tritium inventory within fusion reactor and appropriate handling of radioactive nuclear wastes during the decommissioning of the fusion blanket. (C) 2019 Elsevier B.V. All rights reserved. |
WOS关键词 | AB-INITIO ; TRAPPING BEHAVIORS ; TI ; BERYLLIDES ; RETENTION ; COMPATIBILITY ; ATOMS |
资助项目 | National Key Research and Development Program of China[2016YFB0200504] ; Bureau of International Cooperation, Chinese Academy of Foreign Cooperation Key Projects[113462KYSB20160040] ; Strategic Priority Research Program of Chinese Academy of Sciences[XDA21010202] ; National Natural Science Foundation of China[11747306] |
WOS研究方向 | Materials Science ; Nuclear Science & Technology |
语种 | 英语 |
出版者 | ELSEVIER |
WOS记录号 | WOS:000484574400002 |
资助机构 | National Key Research and Development Program of China ; Bureau of International Cooperation, Chinese Academy of Foreign Cooperation Key Projects ; Strategic Priority Research Program of Chinese Academy of Sciences ; National Natural Science Foundation of China |
源URL | [http://119.78.100.186/handle/113462/132698] |
专题 | 中国科学院近代物理研究所 |
通讯作者 | Wang, Canglong; Duan, Wenshan; Yang, Lei |
作者单位 | 1.Northwest Normal Univ, Coll Phys & Elect Engn, Lanzhou 730070, Gansu, Peoples R China 2.Chinese Acad Sci, Inst Modern Phys, Lanzhou 730000, Gansu, Peoples R China 3.Univ Chinese Acad Sci, Sch Nucl Sci & Technol, Beijing 100049, Peoples R China 4.Lanzhou Univ, Sch Nucl Sci & Technol, Lanzhou 730000, Gansu, Peoples R China 5.Hunan Univ, Sch Phys & Elect, Dept Appl Phys, Changsha 410082, Hunan, Peoples R China |
推荐引用方式 GB/T 7714 | Zhu, Xiaolu,Wang, Canglong,Meng, Zhaocang,et al. First-principles study of hydrogen-vacancy complexes in Be12Ti[J]. JOURNAL OF NUCLEAR MATERIALS,2019,525:7-13. |
APA | Zhu, Xiaolu.,Wang, Canglong.,Meng, Zhaocang.,Wang, Yinlong.,Deng, Huiqiu.,...&Yang, Lei.(2019).First-principles study of hydrogen-vacancy complexes in Be12Ti.JOURNAL OF NUCLEAR MATERIALS,525,7-13. |
MLA | Zhu, Xiaolu,et al."First-principles study of hydrogen-vacancy complexes in Be12Ti".JOURNAL OF NUCLEAR MATERIALS 525(2019):7-13. |
入库方式: OAI收割
来源:近代物理研究所
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