First-principles study of helium clustering at initial stage in ThO2

doi:10.1088/1674-1056/26/9/097101

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	First-principles study of helium clustering at initial stage in ThO2
	Shao, K; Han, H; Zhang, W; Wang, CY; Guo, YL; Ren, CL; Huai, P
	2017
发表期刊	CHINESE PHYSICS B
ISSN	1674-1056
卷号	26 期号:9 页码:-
文章类型	期刊论文
摘要	The clustering behavior of helium atoms in thorium dioxide has been investigated by first-principles calculations. The results show that He atoms tend to form a cluster around an octahedral interstitial site (OIS). As the concentration of He atoms in ThO2 increases, the strain induced by the He atoms increases and the octahedral interstitial site is not large enough to accommodate a large cluster, such as a He hexamer. We considered three different Schottky defect (SD) configurations (SD1, SD2, and SD3). When He atoms are located in the SD sites, the strain induced by the He atoms is released and the incorporation and binding energies decrease. The He trimer is the most stable cluster in SD1. Large He clusters, such as a He hexamer, are also stable in the SDs.
关键词	Generalized Gradient Approximation Augmented-wave Method Uranium-dioxide Diffusion Uo2 Behavior Oxides Stability Energies Crystals
DOI	10.1088/1674-1056/26/9/097101
关键词[WOS]	GENERALIZED GRADIENT APPROXIMATION ; AUGMENTED-WAVE METHOD ; URANIUM-DIOXIDE ; DIFFUSION ; UO2 ; BEHAVIOR ; OXIDES ; STABILITY ; ENERGIES ; CRYSTALS
收录类别	SCI
语种	英语
WOS记录号	WOS:000409474700001
引用统计
文献类型	期刊论文
条目标识符	http://ir.sinap.ac.cn/handle/331007/28659
专题	中科院上海应用物理研究所2011-2018年
推荐引用方式 GB/T 7714	Shao, K,Han, H,Zhang, W,et al. First-principles study of helium clustering at initial stage in ThO2[J]. CHINESE PHYSICS B,2017,26(9):-.
APA	Shao, K.,Han, H.,Zhang, W.,Wang, CY.,Guo, YL.,...&Huai, P.(2017).First-principles study of helium clustering at initial stage in ThO2.CHINESE PHYSICS B,26(9),-.
MLA	Shao, K,et al."First-principles study of helium clustering at initial stage in ThO2".CHINESE PHYSICS B 26.9(2017):-.

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