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| First-principles study of fission product stability and clustering in ThO2 | |
| Shao, K; Han, H; Zhang, W; Wang, H; Wang, CY; Guo, YL; Ren, CL; Huai, P | |
| 2017 | |
| Source Publication | COMPUTATIONAL MATERIALS SCIENCE
 |
| ISSN | 0927-0256 |
| Volume | 137Issue:-Pages:186-194 |
| Subtype | 期刊论文 |
| Abstract | The stability and clustering behavior of fission products (Zr, Mo, Ru, and Rh) in thorium dioxide have been investigated by density functional theory. The calculations were performed considering the possible insertion sites in ThO2, including interstitial sites, thorium vacancies, oxygen vacancies, the oxygen-thorium divacancy, and three types of Schottky defect. The thorium vacancy is the most energetically favorable trap site for all of these fission products. Zr and Mo can exist as oxide precipitates whereas Rh and Ru tend to form metallic clusters in Tho(2). Moreover, Ru and Rh dimers are the most stable clusters in the Schottky defect in ThO2, suggesting that metal clusters in ThO2 may be formed of these dimers trapped in Schottky defects. (C) 2017 Elsevier B.V. All rights reserved. |
| Keyword | Generalized Gradient Approximation Initio Molecular-dynamics Total-energy Calculations Wave Basis-set Ab-initio Uranium-dioxide Oxide Fuels Uo2 Diffusion Metals |
| DOI | 10.1016/j.commatsci.2017.05.038 |
| WOS Keyword | GENERALIZED GRADIENT APPROXIMATION ; INITIO MOLECULAR-DYNAMICS ; TOTAL-ENERGY CALCULATIONS ; WAVE BASIS-SET ; AB-INITIO ; URANIUM-DIOXIDE ; OXIDE FUELS ; UO2 ; DIFFUSION ; METALS |
| Indexed By | SCI |
| Language | 英语 |
| WOS ID | WOS:000407184200022 |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://ir.sinap.ac.cn/handle/331007/28658 |
| 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 fission product stability and clustering in ThO2[J]. COMPUTATIONAL MATERIALS SCIENCE,2017,137(-):186-194. |
| APA | Shao, K.,Han, H.,Zhang, W.,Wang, H.,Wang, CY.,...&Huai, P.(2017).First-principles study of fission product stability and clustering in ThO2.COMPUTATIONAL MATERIALS SCIENCE,137(-),186-194. |
| MLA | Shao, K,et al."First-principles study of fission product stability and clustering in ThO2".COMPUTATIONAL MATERIALS SCIENCE 137.-(2017):186-194. |
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| First-principles stu（2699KB） | 期刊论文 | 作者接受稿 | 开放获取 | CC BY-NC-SA | View Download | |
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