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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
Source PublicationCHINESE PHYSICS B
ISSN1674-1056
Volume26Issue:9Pages:-
Subtype期刊论文
AbstractThe 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.
KeywordGeneralized Gradient Approximation Augmented-wave Method Uranium-dioxide Diffusion Uo2 Behavior Oxides Stability Energies Crystals
DOI10.1088/1674-1056/26/9/097101
Indexed BySCI
WOS KeywordGENERALIZED GRADIENT APPROXIMATION ; AUGMENTED-WAVE METHOD ; URANIUM-DIOXIDE ; DIFFUSION ; UO2 ; BEHAVIOR ; OXIDES ; STABILITY ; ENERGIES ; CRYSTALS
Language英语
WOS IDWOS:000409474700001
Citation statistics
Cited Times:2[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.sinap.ac.cn/handle/331007/28659
Collection中科院上海应用物理研究所2011-2019年
Recommended Citation
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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