First-principles study of hydrogen-vacancy complexes in Be12Ti

doi:10.1016/j.jnucmat.2019.07.020

	First-principles study of hydrogen-vacancy complexes in Be12Ti
	Zhu, Xiaolu 1,2; Wang, Canglong2,3 ; Meng, Zhaocang 2,3,4; Wang, Yinlong 2,4; Deng, Huiqiu 5; Duan, Wenshan 1; Yang, Lei2,3
刊名	JOURNAL OF NUCLEAR MATERIALS
	2019-11-01
卷号	525 页码:7-13
关键词	First-principles calculations H atoms Vacancy trapping Be12Ti
ISSN号	0022-3115
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.
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关键词	AB-INITIO ; TRAPPING BEHAVIORS ; TI ; BERYLLIDES ; RETENTION ; COMPATIBILITY ; ATOMS
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
内容类型	期刊论文
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.