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
ISSN1674-1056
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
DOI10.1088/1674-1056/26/9/097101
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
被引频次:3[WOS]   [WOS记录]     [WOS相关记录]
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
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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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