First-principles study of fission product stability and clustering in ThO2

doi:10.1016/j.commatsci.2017.05.038

CAS OpenIR > 中科院上海应用物理研究所2011-2020年

	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	137 Issue:-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
Indexed By	SCI
WOS Keyword	GENERALIZED GRADIENT APPROXIMATION ; INITIO MOLECULAR-DYNAMICS ; TOTAL-ENERGY CALCULATIONS ; WAVE BASIS-SET ; AB-INITIO ; URANIUM-DIOXIDE ; OXIDE FUELS ; UO2 ; DIFFUSION ; METALS
Language	英语
WOS ID	WOS:000407184200022
Citation statistics	Cited Times:2[WOS] [WOS Record] [Related Records in WOS]
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2011-2020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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