First-principles study of noble gas stability in ThO2

doi:10.1016/j.jnucmat.2017.04.031

CORC > 上海应用物理研究所 > 中国科学院上海应用物理研究所 > 中科院上海应用物理研究所2011-2017年

	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
刊名	JOURNAL OF NUCLEAR MATERIALS
	2017
卷号	490 期号:-页码:181-187
关键词	Generalized Gradient Approximation Initio Molecular-dynamics Total-energy Calculations Wave Basis-set Fission-products Inert Matrix Uo2 Behavior Uranium Helium
ISSN号	0022-3115
DOI	10.1016/j.jnucmat.2017.04.031
文献子类	期刊论文
英文摘要	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.
WOS关键词	GENERALIZED GRADIENT APPROXIMATION ; INITIO MOLECULAR-DYNAMICS ; TOTAL-ENERGY CALCULATIONS ; WAVE BASIS-SET ; FISSION-PRODUCTS ; INERT MATRIX ; UO2 ; BEHAVIOR ; URANIUM ; HELIUM
语种	英语
WOS记录号	WOS:000403132300021
内容类型	期刊论文
源URL	[http://ir.sinap.ac.cn/handle/331007/28660]
专题	上海应用物理研究所_中科院上海应用物理研究所2011-2017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.