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First-principles study of noble gas stability in ThO2
Shao, K; Han, H; Zhang, W; Wang, H; Wang, CY; Guo, YL; Ren, CL; Huai, P
2017
Source PublicationJOURNAL OF NUCLEAR MATERIALS
ISSN0022-3115
Volume490Issue:-Pages:181-187
Subtype期刊论文
AbstractThe stability of noble gases (He, Ne, Ar, Kr and Xe) in thorium dioxide is studied by means of density functional theory. The computations are performed considering insertion sites of ThO2, including the interstitial sites, the thorium vacancies, the oxygen-thorium di-vacancy and three types of Schottky defects. Our results show that there is an approximately linear relation between the energies and the atomic radii. As the size of the noble gas atom increases, the noble gas atoms energetically prefer to incorporate into large vacancy defects rather than into interstitial positions. Moreover, the binding energy of Kr or Xe interstitial in a Schottky defect is larger than the formation energy of a Schottky defect, suggesting the Schottky defects are thermodynamically favorable in the presence of these noble gas atoms. The charged defects are also considered for noble gas atoms trapped in Th and O vacancies. (C) 2017 Elsevier B.V. All rights reserved.
KeywordGeneralized Gradient Approximation Initio Molecular-dynamics Total-energy Calculations Wave Basis-set Fission-products Inert Matrix Uo2 Behavior Uranium Helium
DOI10.1016/j.jnucmat.2017.04.031
WOS KeywordGENERALIZED GRADIENT APPROXIMATION ; INITIO MOLECULAR-DYNAMICS ; TOTAL-ENERGY CALCULATIONS ; WAVE BASIS-SET ; FISSION-PRODUCTS ; INERT MATRIX ; UO2 ; BEHAVIOR ; URANIUM ; HELIUM
Indexed BySCI
Language英语
WOS IDWOS:000403132300021
Citation statistics
Cited Times:6[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.sinap.ac.cn/handle/331007/28660
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 noble gas stability in ThO2[J]. JOURNAL OF NUCLEAR MATERIALS,2017,490(-):181-187.
APA Shao, K.,Han, H.,Zhang, W.,Wang, H.,Wang, CY.,...&Huai, P.(2017).First-principles study of noble gas stability in ThO2.JOURNAL OF NUCLEAR MATERIALS,490(-),181-187.
MLA Shao, K,et al."First-principles study of noble gas stability in ThO2".JOURNAL OF NUCLEAR MATERIALS 490.-(2017):181-187.
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