First-principles study of helium-vacancy complexes in Be12Ti

doi:10.1016/j.physleta.2021.127841

	First-principles study of helium-vacancy complexes in Be12Ti
	Zhu, Xiaolu 1; Zhang, Yaowen 1; Tang, Wei 2; Meng, Zhaocang 3,4; Li, Wentao 5; Zhang, Jianjun 5; Tang, Ju 5
刊名	PHYSICS LETTERS A
	2022-02-06
卷号	424 页码:6
关键词	First-principles calculations He-vacancy complexes Vacancy trapping Be12Ti
ISSN号	0375-9601
DOI	10.1016/j.physleta.2021.127841
通讯作者	Zhu, Xiaolu(zhuxl929@126.com)
英文摘要	First-principles calculations have been conducted to study the stability of He-vacancy clusters and the trapping behavior of vacancies for He atoms in Be12Ti. We considered the various metastable microstructures of four types of He-vacancy clusters, and the most stable configurations were determined by the calculations of solution energy. Some He-vacancy clusters in Be12Ti have specific geometrical shape, and grow along specific crystal plane. For example, three types of He2V clusters (two He atoms trapped by vacancy) form dumbbell-shaped structure, three He atoms of He3V clusters (three He atoms trapped by vacancy) are located in the specific crystal plane. The solution energies of four types of clusters increase with the increase of number of He atoms, and the increasing rate is basically identical. The solution energies of H(e)nV(Be1) clusters are always the largest, and the solution energies of the HenVTi clusters are always the smallest, which mainly attribute to the larger vacancy volume and perfect spatial symmetry of Ti vacancies. The binding energies of a single He atom with HenV (n=0-3) clusters are all positive, and the segregation of He atoms on the inner surface of the vacancy is closer to the center of the vacancy, indicating that the He-vacancy has a stronger trapping ability for He atoms. The present research results provide a theoretical foundation of vacancy trapping mechanism for He atoms in Be12Ti, which is extremely important for the nucleation and growth mechanism of He bubbles in Be12Ti. (C) 2021 Elsevier B.V. All rights reserved.
资助项目	Doctoral Research Foundation of Longdong University[XYBY202016] ; Innovation Foundation of Gansu Provincial Department of Education[2021B-276]
WOS关键词	AB-INITIO ; BERYLLIDE PEBBLES ; NEUTRON ; BLANKET
WOS研究方向	Physics
语种	英语
出版者	ELSEVIER
WOS记录号	WOS:000735766700006
资助机构	Doctoral Research Foundation of Longdong University ; Innovation Foundation of Gansu Provincial Department of Education
内容类型	期刊论文
源URL	[http://119.78.100.186/handle/113462/142427]
专题	中国科学院近代物理研究所
通讯作者	Zhu, Xiaolu
作者单位	1.Longdong Univ, Coll Elect Engn, Qingyang 745000, Peoples R China 2.Longdong Univ, Ctr Cyberspace Affairs, Qingyang 745000, Peoples R China 3.Chinese Acad Sci, Inst Modern Phys, Lanzhou 730000, Peoples R China 4.Univ Chinese Acad Sci, Sch Nucl Sci & Technol, Beijing 100049, Peoples R China 5.PetroChina Changqing Oilfield Third Gas Plant, Erdos 017300, Peoples R China
推荐引用方式 GB/T 7714	Zhu, Xiaolu,Zhang, Yaowen,Tang, Wei,et al. First-principles study of helium-vacancy complexes in Be12Ti[J]. PHYSICS LETTERS A,2022,424:6.
APA	Zhu, Xiaolu.,Zhang, Yaowen.,Tang, Wei.,Meng, Zhaocang.,Li, Wentao.,...&Tang, Ju.(2022).First-principles study of helium-vacancy complexes in Be12Ti.PHYSICS LETTERS A,424,6.
MLA	Zhu, Xiaolu,et al."First-principles study of helium-vacancy complexes in Be12Ti".PHYSICS LETTERS A 424(2022):6.