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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 PublicationCOMPUTATIONAL MATERIALS SCIENCE
ISSN0927-0256
Volume137Issue:-Pages:186-194
Subtype期刊论文
AbstractThe 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.
KeywordGeneralized 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
WOS KeywordGENERALIZED GRADIENT APPROXIMATION ; INITIO MOLECULAR-DYNAMICS ; TOTAL-ENERGY CALCULATIONS ; WAVE BASIS-SET ; AB-INITIO ; URANIUM-DIOXIDE ; OXIDE FUELS ; UO2 ; DIFFUSION ; METALS
Indexed BySCI
Language英语
WOS IDWOS:000407184200022
Citation statistics
Cited Times:2[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://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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