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New insight into the interaction between divacancy and H/He impurity in Ti(3)AlC(2)using first-principles studies

文献类型：期刊论文

作者Meng, Zhaocang2,3,4; Wang, Canglong2,4; Liu, Jitao2,4; Wang, Yinlong1; Zhu, Xiaolu5; Yang, Lei2,4; Huang, Liang3
刊名PHYSICAL CHEMISTRY CHEMICAL PHYSICS
出版日期2020-08-28
卷号22期号:32页码:18040-18049
ISSN号1463-9076
DOI10.1039/d0cp02982c
通讯作者Wang, Canglong(clwang@impcas.ac.cn) ; Yang, Lei(lyang@impcas.ac.cn)
英文摘要First-principles calculations have been conducted to investigate the interaction between vacancy defects and H/He impurity in Ti3AlC2. The formation energies of monovacancy and divacancy have been calculated. It is found that Al monovacancy (V-Al), Al divacancy (2V(Al-Al)), and the divacancy composed of Al and C atoms (2V(Al-C)) are most easily formed in all vacancies. In addition, the interactions between multiple vacancies are weak. The formation of vacancy is relatively independent and not affected by other vacancies. The configurations and energies of H-mV (m= 0, 1, 2) complexes have been studied to assess the energetically favorable sites for H atoms. Within pre-existing V(Al)or 2V(Al-Al), the most favorable site for H atoms is the I-tetr-2 site, but the H atom tends to occupy the I-oct-4 site within 2V(Al-C). The formation energies of the secondary vacancy defect nearest to an Al vacancy or C vacancy are significantly influenced by H impurity content. H clusters trapped in a primary Al vacancy can promote the formation of vacancy and prefer to form platelet-like bubbles parallel to the Al plane, while H clusters trapped in a primary C vacancy have higher probability to form spherical ones. The 2V(Al-Al)and 2V(Al-C)divacancies exhibit stronger H trapping ability than monovacancy. The 2V(Al-Al)divacancy could capture up to seven H atoms, and 2V(Al-C)could capture six H atoms. Meanwhile, the He-2V(Al-Al)complex could only capture four H atoms to form H-He hybridized bubbles, and He impurities effectively suppress further aggregation of H atoms. The present results provide microstructural images ofnH-mV andnH-He-mV complexes as well as the evolution progress of H bubbles in Ti3AlC2, which is especially helpful for us to understand the behavior of H/He in Ti(3)AlC(2)under irradiation.
WOS关键词LIQUID REACTION SYNTHESIS ; TOPOTACTIC TRANSFORMATION ; M(N+1)AX(N) PHASES ; IRRADIATION ; TI3ALC2 ; BEHAVIOR ; STABILITY ; HELIUM ; SI ; EMBRITTLEMENT
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] ; National Natural Science Foundation of China[11805252] ; National Natural Science Foundation of China[11705256] ; Strategic Priority Research Program of Chinese Academy of Sciences[XDA21010202]
WOS研究方向Chemistry ; Physics
语种英语
WOS记录号WOS:000562560400025
出版者ROYAL SOC CHEMISTRY
资助机构National Key Research and Development Program of China ; Bureau of International Cooperation, Chinese Academy of Foreign Cooperation Key Projects ; National Natural Science Foundation of China ; Strategic Priority Research Program of Chinese Academy of Sciences
源URL[http://119.78.100.186/handle/113462/139882]  
专题中国科学院近代物理研究所
通讯作者Wang, Canglong; Yang, Lei
作者单位1.Lanzhou Univ, Sch Nucl Sci & Technol, Lanzhou 730000, Peoples R China
2.Chinese Acad Sci, Inst Modern Phys, Lanzhou 730000, Peoples R China
3.Lanzhou Univ, Sch Phys Sci & Technol, Lanzhou 730000, Peoples R China
4.Univ Chinese Acad Sci, Sch Nucl Sci & Technol, Beijing 100049, Peoples R China
5.Longdong Univ, Coll Elect Engn, Qingyang 745000, Peoples R China
推荐引用方式
GB/T 7714		 Meng, Zhaocang,Wang, Canglong,Liu, Jitao,et al. New insight into the interaction between divacancy and H/He impurity in Ti(3)AlC(2)using first-principles studies[J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS,2020,22(32):18040-18049.
APA Meng, Zhaocang.,Wang, Canglong.,Liu, Jitao.,Wang, Yinlong.,Zhu, Xiaolu.,...&Huang, Liang.(2020).New insight into the interaction between divacancy and H/He impurity in Ti(3)AlC(2)using first-principles studies.PHYSICAL CHEMISTRY CHEMICAL PHYSICS,22(32),18040-18049.
MLA Meng, Zhaocang,et al."New insight into the interaction between divacancy and H/He impurity in Ti(3)AlC(2)using first-principles studies".PHYSICAL CHEMISTRY CHEMICAL PHYSICS 22.32(2020):18040-18049.

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来源：近代物理研究所

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