Interaction of irradiation-induced point defects with transmutants (H, He, Li, Be, B, Mg, Al and P) in 3C-SiC ceramics

doi:10.1016/j.jeurceramsoc.2020.05.041

	Interaction of irradiation-induced point defects with transmutants (H, He, Li, Be, B, Mg, Al and P) in 3C-SiC ceramics
	Sun, Jingjing 4; You, Yu-Wei 3; Xu, Yichun 2; Wu, Xuebang 2; Li, B. S.1; Liu, C. S.2
刊名	JOURNAL OF THE EUROPEAN CERAMIC SOCIETY
	2020-12-01
卷号	40
关键词	Cubic silicon carbide Point defect Structural materials Transmutants Ab initio calculations
ISSN号	0955-2219
DOI	10.1016/j.jeurceramsoc.2020.05.041
通讯作者	Sun, Jingjing(sj1993@mail.ustc.edu.cn)
英文摘要	Cubic silicon carbide (3C-SiC) ceramics are one of the most promising candidates for structural materials in future fusion reactors. In a fusion environment, irradiation of high-energy neutrons induces a large number of point defects and many transmutants (H, He, Li, Be, B, Mg, Al and P). The interaction of irradiation-induced point defects with the transmutants affects the evolution of micro structure in 3C-SiC, however, the micro processes are still mysterious. In this work, we carry out systematical ab initio calculations concerning the interaction of irradiation-induced point defects with the transmutants in 3C-SiC. It is found that Li and Be atoms prefer to occupy the tetrahedral interstitial site surrounding by four carbon atoms. B atom is favorable to occupy the substitutional site of carbon, while Mg, Al, and P atoms prefer to occupy the substitutional site of silicon. Moreover, only B, Mg and Al pairs have positive binding energies, which suggests that B, Mg, and Al pairs tend to segregate and form clusters at substitutional sites. Vacancy and self-interstitial atom can act as trapping centers for transmutants, especially for Mg. The electron density and the volume difference are analyzed to understand the underlying reasons controlling the interaction of point defects with transmutants.
资助项目	National Key Research and Development Program of China[2017YFE0302400] ; National Natural Science Foundation of China[U1832133] ; National Natural Science Foundation of China[51671185] ; Science and Technology on Surface Physics and Chemistry Laboratory[02020517]
WOS关键词	HELIUM-BUBBLE FORMATION ; SICF/SIC COMPOSITES ; DOSE DEPENDENCE ; HYDROGEN ; IMPLANTATION ; EVOLUTION ; BEHAVIOR ; ION ; TEMPERATURE ; STABILITY
WOS研究方向	Materials Science
语种	英语
出版者	ELSEVIER SCI LTD
WOS记录号	WOS:000564244200005
资助机构	National Key Research and Development Program of China ; National Natural Science Foundation of China ; Science and Technology on Surface Physics and Chemistry Laboratory
内容类型	期刊论文
源URL	[http://ir.hfcas.ac.cn:8080/handle/334002/70436]
专题	中国科学院合肥物质科学研究院
通讯作者	Sun, Jingjing
作者单位	1.Southwest Univ Sci & Technol, State Key Lab Environm Friendly Energy Mat, Mianyang 621010, Sichuan, Peoples R China 2.Chinese Acad Sci, Inst Solid State Phys, Key Lab Mat Phys, POB 1129, Hefei 230031, Peoples R China 3.Anhui Jianzhu Univ, Sch Math & Phys, Hefei 230601, Peoples R China 4.Zhongyuan Univ Technol, Coll Sci, Zhengzhou 450007, Peoples R China
推荐引用方式 GB/T 7714	Sun, Jingjing,You, Yu-Wei,Xu, Yichun,et al. Interaction of irradiation-induced point defects with transmutants (H, He, Li, Be, B, Mg, Al and P) in 3C-SiC ceramics[J]. JOURNAL OF THE EUROPEAN CERAMIC SOCIETY,2020,40.
APA	Sun, Jingjing,You, Yu-Wei,Xu, Yichun,Wu, Xuebang,Li, B. S.,&Liu, C. S..(2020).Interaction of irradiation-induced point defects with transmutants (H, He, Li, Be, B, Mg, Al and P) in 3C-SiC ceramics.JOURNAL OF THE EUROPEAN CERAMIC SOCIETY,40.
MLA	Sun, Jingjing,et al."Interaction of irradiation-induced point defects with transmutants (H, He, Li, Be, B, Mg, Al and P) in 3C-SiC ceramics".JOURNAL OF THE EUROPEAN CERAMIC SOCIETY 40(2020).