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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 Publication | CHINESE PHYSICS B
 |
| ISSN | 1674-1056 |
| Volume | 26Issue:9Pages:- |
| Subtype | 期刊论文 |
| Abstract | 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. |
| Keyword | Generalized Gradient Approximation Augmented-wave Method Uranium-dioxide Diffusion Uo2 Behavior Oxides Stability Energies Crystals |
| DOI | 10.1088/1674-1056/26/9/097101 |
| WOS Keyword | GENERALIZED GRADIENT APPROXIMATION ; AUGMENTED-WAVE METHOD ; URANIUM-DIOXIDE ; DIFFUSION ; UO2 ; BEHAVIOR ; OXIDES ; STABILITY ; ENERGIES ; CRYSTALS |
| Indexed By | SCI |
| Language | 英语 |
| WOS ID | WOS:000409474700001 |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://ir.sinap.ac.cn/handle/331007/28659 |
| Collection | 中科院上海应用物理研究所2011-2018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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| File Name/Size | DocType | Version | Access | License | ||
| First-principles stu（1735KB） | 期刊论文 | 作者接受稿 | 开放获取 | CC BY-NC-SA | View Download | |
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