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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
发表期刊JOURNAL OF APPLIED PHYSICS
卷号113期号:18页码:183514
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.
学科领域Physics
DOI10.1063/1.4803849
收录类别SCI
WOS记录号WOS:000319294100022
引用统计
被引频次:24[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://ir.ihep.ac.cn/handle/311005/224665
专题院士
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.
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