First principles modeling of zirconium solution in bulk UO2

	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
刊名	JOURNAL OF APPLIED PHYSICS
	2013
卷号	113 期号:18 页码:183514
英文摘要	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.
学科主题	Physics
收录类别	SCI
WOS记录号	WOS:000319294100022
公开日期	2016-05-03
内容类型	期刊论文
源URL	[http://ir.ihep.ac.cn/handle/311005/224665]
专题	高能物理研究所_院士高能物理研究所_多学科研究中心
推荐引用方式 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.