First-principles study of fission product stability and clustering in ThO2
文献类型：期刊论文
| 作者 | Shao, K; Han, H; Zhang, W; Wang, H; Wang, CY; Guo, YL; Ren, CL; Huai, P |
| 刊名 | COMPUTATIONAL MATERIALS SCIENCE
 |
| 出版日期 | 2017 |
| 卷号 | 137期号:-页码:186-194 |
| ISSN号 | 0927-0256 |
| 关键词 | 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 |
| 文献子类 | 期刊论文 |
| 英文摘要 | 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. |
| WOS关键词 | GENERALIZED GRADIENT APPROXIMATION ; INITIO MOLECULAR-DYNAMICS ; TOTAL-ENERGY CALCULATIONS ; WAVE BASIS-SET ; AB-INITIO ; URANIUM-DIOXIDE ; OXIDE FUELS ; UO2 ; DIFFUSION ; METALS |
| 语种 | 英语 |
| WOS记录号 | WOS:000407184200022 |
| 源URL | [http://ir.sinap.ac.cn/handle/331007/28658]  |
| 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 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. |
入库方式： OAI收割
来源：上海应用物理研究所
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