| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 1566167 | Journal of Nuclear Materials | 2012 | 6 Pages |
Abstract
Density functional theory plus Hubbard U correction is employed to study the solubility of cerium in La2Zr2O7. The results show that La2Zr2O7 and Ce2Zr2O7 form a solid solution over the whole range of cerium content. The solubility of Ce in La2Zr2O7 can be partially attributed to the similar ionic radii of La3+ and Ce3+. Electronic structures of the La2−yCeyZr2O7 solid solution have been analyzed. The Ce 4f states are found to be partially occupied, and Ce in the La2−yCeyZr2O7 solid solution exhibits a reduced charge state.
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Authors
X.J. Wang, H.Y. Xiao, X.T. Zu, W.J. Weber,