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
发表期刊COMPUTATIONAL MATERIALS SCIENCE
ISSN0927-0256
卷号137期号:-页码:186-194
文章类型期刊论文
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.
关键词Generalized Gradient Approximation Initio Molecular-dynamics Total-energy Calculations Wave Basis-set Ab-initio Uranium-dioxide Oxide Fuels Uo2 Diffusion Metals
DOI10.1016/j.commatsci.2017.05.038
关键词[WOS]GENERALIZED GRADIENT APPROXIMATION ; INITIO MOLECULAR-DYNAMICS ; TOTAL-ENERGY CALCULATIONS ; WAVE BASIS-SET ; AB-INITIO ; URANIUM-DIOXIDE ; OXIDE FUELS ; UO2 ; DIFFUSION ; METALS
收录类别SCI
语种英语
WOS记录号WOS:000407184200022
引用统计
被引频次:2[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://ir.sinap.ac.cn/handle/331007/28658
专题中科院上海应用物理研究所2011-2018年
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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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