First-principles study of helium clustering at initial stage in ThO2
文献类型：期刊论文
| 作者 | Shao, K; Han, H; Zhang, W; Wang, CY; Guo, YL; Ren, CL; Huai, P |
| 刊名 | CHINESE PHYSICS B
 |
| 出版日期 | 2017 |
| 卷号 | 26期号:9页码:- |
| 关键词 | Generalized Gradient Approximation Augmented-wave Method Uranium-dioxide Diffusion Uo2 Behavior Oxides Stability Energies Crystals |
| ISSN号 | 1674-1056 |
| DOI | 10.1088/1674-1056/26/9/097101 |
| 文献子类 | 期刊论文 |
| 英文摘要 | 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. |
| WOS关键词 | GENERALIZED GRADIENT APPROXIMATION ; AUGMENTED-WAVE METHOD ; URANIUM-DIOXIDE ; DIFFUSION ; UO2 ; BEHAVIOR ; OXIDES ; STABILITY ; ENERGIES ; CRYSTALS |
| 语种 | 英语 |
| WOS记录号 | WOS:000409474700001 |
| 源URL | [http://ir.sinap.ac.cn/handle/331007/28659]  |
| 专题 | 上海应用物理研究所_中科院上海应用物理研究所2011-2017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):-. |
入库方式： OAI收割
来源：上海应用物理研究所
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