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

doi:10.1039/d0cp02982c

	New insight into the interaction between divacancy and H/He impurity in Ti(3)AlC(2)using first-principles studies
	Meng, Zhaocang 2,3,4; Wang, Canglong 2,4; Liu, Jitao 2,4; Wang, Yinlong 1; Zhu, Xiaolu 5; Yang, Lei 2,4; Huang, Liang 3
刊名	PHYSICAL CHEMISTRY CHEMICAL PHYSICS
	2020-08-28
卷号	22 期号:32 页码:18040-18049
ISSN号	1463-9076
DOI	10.1039/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.
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关键词	LIQUID REACTION SYNTHESIS ; TOPOTACTIC TRANSFORMATION ; M(N+1)AX(N) PHASES ; IRRADIATION ; TI3ALC2 ; BEHAVIOR ; STABILITY ; HELIUM ; SI ; EMBRITTLEMENT
WOS研究方向	Chemistry ; Physics
语种	英语
出版者	ROYAL SOC CHEMISTRY
WOS记录号	WOS:000562560400025
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
内容类型	期刊论文
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.