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
发表期刊JOURNAL OF NUCLEAR MATERIALS
ISSN0022-3115
卷号490期号:-页码:181-187
文章类型期刊论文
摘要The 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.
关键词Generalized 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
关键词[WOS]GENERALIZED GRADIENT APPROXIMATION ; INITIO MOLECULAR-DYNAMICS ; TOTAL-ENERGY CALCULATIONS ; WAVE BASIS-SET ; FISSION-PRODUCTS ; INERT MATRIX ; UO2 ; BEHAVIOR ; URANIUM ; HELIUM
收录类别SCI
语种英语
WOS记录号WOS:000403132300021
引用统计
被引频次:5[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/331007/28660
专题中科院上海应用物理研究所2011-2018年
推荐引用方式
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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