First principles modeling of zirconium solution in bulk UO2
文献类型：期刊论文
| 作者 | 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
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| 刊名 | JOURNAL OF APPLIED PHYSICS
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| 出版日期 | 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 |
| 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. |
入库方式： OAI收割
来源：高能物理研究所
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