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Aggregation of retained helium and hydrogen in titanium beryllide Be12Ti: a first-principles study

文献类型：期刊论文

作者Wang, Yinlong1,3,4; Wang, Canglong1,2,3; Meng, Zhaocang1,2,3; Liu, Jitao1,2,3; Li, Yuhong4; Yang, Lei1,2,3
刊名RSC ADVANCES
出版日期2021-10-27
卷号11期号:55页码:34860-34869
DOI10.1039/d1ra07023a
通讯作者Wang, Canglong(clwang@impcas.ac.cn) ; Li, Yuhong(liyuhong@lzu.edu.cn)
英文摘要Titanium beryllide, Be12Ti, has been proposed as a prospective neutron multiplier in fusion reactors. First-principles calculations have been performed to investigate the nucleation mechanism of a He bubble in bulk Be12Ti. Meanwhile, the influence of the presence of H atoms on the nucleation of the He bubble, i.e., the synergistic effect of He and H atoms, has also been investigated. It has been found that the He bubble will initially nucleate around a monovacancy (V-Be2). When more He atoms have been implanted, two newly induced vacancies (V-Be1 and V-Be3) could be successively observed. The nucleation of the He bubble will occur around the divacancy of VBe2VBe1 and the trivacancy of VBe2VBe1VBe3. Dumbbell structures in the He bubble evolve with the number of implanted He atoms and finally disappear. The presence of H atoms will significantly influence the nucleation of the He bubble. It is interesting that some tetrahedral and octahedral structures have also been observed. The maximal number of H atoms trapped by a He bubble has been obtained. These phenomena could be further explained by the continuous shrinking of the isosurface of charge density. The present results provide a microscopic physical foundation to understand the mechanism of He and H atoms retention in neutron multiplier materials. This investigation could be helpful for the design and fabrication of more promising beryllides which could withstand a severe external environment.
WOS关键词NEUTRON-IRRADIATED BERYLLIUM ; TOTAL-ENERGY CALCULATIONS ; AB-INITIO ; RETENTION ; HE ; BEHAVIOR ; BUBBLES ; TRITIUM ; ATOMS ; NUCLEATION
资助项目National Nature Science Foundation of China[11775102] ; Strategic Priority Research Program of Chinese Academy of Sciences[XDA21010202] ; Advanced Energy Science and Technology Guangdong Laboratory
WOS研究方向Chemistry
语种英语
出版者ROYAL SOC CHEMISTRY
WOS记录号WOS:000711406200001
资助机构National Nature Science Foundation of China ; Strategic Priority Research Program of Chinese Academy of Sciences ; Advanced Energy Science and Technology Guangdong Laboratory
源URL[http://119.78.100.186/handle/113462/136079]  
专题中国科学院近代物理研究所
通讯作者Wang, Canglong; Li, Yuhong
作者单位1.Adv Energy Sci & Technol Guangdong Lab, Huizhou 516000, Peoples R China
2.Univ Chinese Acad Sci, Sch Nucl Sci & Technol, Beijing 100049, Peoples R China
3.Chinese Acad Sci, Inst Modern Phys, Lanzhou 730000, Peoples R China
4.Lanzhou Univ, Sch Nucl Sci & Technol, Lanzhou 730000, Peoples R China
推荐引用方式
GB/T 7714		 Wang, Yinlong,Wang, Canglong,Meng, Zhaocang,et al. Aggregation of retained helium and hydrogen in titanium beryllide Be12Ti: a first-principles study[J]. RSC ADVANCES,2021,11(55):34860-34869.
APA Wang, Yinlong,Wang, Canglong,Meng, Zhaocang,Liu, Jitao,Li, Yuhong,&Yang, Lei.(2021).Aggregation of retained helium and hydrogen in titanium beryllide Be12Ti: a first-principles study.RSC ADVANCES,11(55),34860-34869.
MLA Wang, Yinlong,et al."Aggregation of retained helium and hydrogen in titanium beryllide Be12Ti: a first-principles study".RSC ADVANCES 11.55(2021):34860-34869.

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来源：近代物理研究所

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