Title of article
A DFT + U study of cerium solubility in La2Zr2O7
Author/Authors
Wang، نويسنده , , X.J. and Xiao، نويسنده , , H.Y. and Zu، نويسنده , , X.T. and Weber، نويسنده , , W.J.، نويسنده ,
Issue Information
روزنامه با شماره پیاپی سال 2012
Pages
6
From page
69
To page
74
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.
Journal title
Journal of Nuclear Materials
Serial Year
2012
Journal title
Journal of Nuclear Materials
Record number
1360844
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