First principles modeling of zirconium solution in bulk UO2

Jian Hui Lan, Lin Wang, Shuo Li, Li Yong Yuan, Yi Xiao Feng, Wei Sun, Yu Liang Zhao, Zhi Fang Chai, Wei Qun Shi

Research output: Contribution to journalArticlepeer-review

23 Scopus citations


We modeled the solution behavior of zirconium in uranium dioxide (UO 2) 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 ZrO 2 indicates that these two precipitates are insoluble in UO 2. 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.

Original languageEnglish (US)
Article number183514
JournalJournal of Applied Physics
Issue number18
StatePublished - May 14 2013

ASJC Scopus subject areas

  • Physics and Astronomy(all)


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