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)
AbstractWe 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 AreaPhysics
Indexed BySCI ; ADS
WOS IDWOS:000319294100022
ADS Bibcode2013JAP...113r3514L
ADS URLhttps://ui.adsabs.harvard.edu/abs/2013JAP...113r3514L
ADS CITATIONShttps://ui.adsabs.harvard.edu/abs/2013JAP...113r3514L/citations
Citation statistics
Cited Times:7 [ADS]
Document Type期刊论文
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.
Files in This Item:
File Name/Size DocType Version Access License
10161.pdf(2108KB)期刊论文作者接受稿限制开放CC BY-NC-SAApplication Full Text
Related Services
Recommend this item
Usage statistics
Export to Endnote
Google Scholar
Similar articles in Google Scholar
[蓝建慧]'s Articles
[王琳]'s Articles
[Lan, JH]'s Articles
Baidu academic
Similar articles in Baidu academic
[蓝建慧]'s Articles
[王琳]'s Articles
[Lan, JH]'s Articles
Bing Scholar
Similar articles in Bing Scholar
[蓝建慧]'s Articles
[王琳]'s Articles
[Lan, JH]'s Articles
Terms of Use
No data!
Social Bookmark/Share
All comments (0)
No comment.

Items in the repository are protected by copyright, with all rights reserved, unless otherwise indicated.