First principles modeling of zirconium solution in bulk UO2

doi:10.1063/1.4803849

IHEP OpenIR > 院士

	First principles modeling of zirconium solution in bulk UO2
	Lan JH(蓝建慧); Wang L(王琳); Lan, JH; Wang, L; Li, S; Yuan, LY; Feng, YX; Sun, W; Zhao, YL; Chai, ZF; Shi, WQ; Yuan LY(袁立永); Feng YX(冯一潇); Zhao YL(赵宇亮); Chai ZF(柴之芳); Shi WQ(石伟群)
	2013
Source Publication	JOURNAL OF APPLIED PHYSICS
ISSN	0021-8979
EISSN	1089-7550
Volume	113 Issue:18 Pages:183514
Abstract	We modeled the solution behavior of zirconium in uranium dioxide (UO2) by using density functional theory. The Coulomb repulsion of uranium 5f elections was characterized by a spherically averaged Hubbard parameter. Our results indicate that zirconium prefers to locate at U vacancies in UO2 and presents a slight tendency to accumulate in thermodynamics. The solution energies for hcp Zr metal and monoclinic ZrO2 indicates that these two precipitates are insoluble in UO2. In perfect UO2, the band-gap opening is governed by U 5f peaks around the Fermi energy, whereas the solution of zirconium further leads to the band gap splitting owing to the introduction of zirconium 4d peaks especially at high defect concentrations. (C) 2013 AIP Publishing LLC.
Subject Area	Physics
DOI	10.1063/1.4803849
Indexed By	SCI ; ADS
Language	英语
WOS ID	WOS:000319294100022
ADS Bibcode	2013JAP...113r3514L
ADS URL	https://ui.adsabs.harvard.edu/abs/2013JAP...113r3514L
ADS CITATIONS	https://ui.adsabs.harvard.edu/abs/2013JAP...113r3514L/citations
Citation statistics	Cited Times:7 [ADS]
Document Type	期刊论文
Identifier	http://ir.ihep.ac.cn/handle/311005/224665
Collection	院士多学科研究中心
Recommended Citation GB/T 7714	Lan JH,Wang L,Lan, JH,et al. First principles modeling of zirconium solution in bulk UO2[J]. JOURNAL OF APPLIED PHYSICS,2013,113(18):183514.
APA	蓝建慧.,王琳.,Lan, JH.,Wang, L.,Li, S.,...&石伟群.(2013).First principles modeling of zirconium solution in bulk UO2.JOURNAL OF APPLIED PHYSICS,113(18),183514.
MLA	蓝建慧,et al."First principles modeling of zirconium solution in bulk UO2".JOURNAL OF APPLIED PHYSICS 113.18(2013):183514.

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