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 4ƒ states are found to be partially occupied, and Ce in the La2?yCeyZr2O7 solid solution exhibits a reduced charge state.
Revised: April 12, 2012 |
Published: February 17, 2012
Citation
Wang X.J., H.Y. Xiao, X. Zu, and W.J. Weber. 2012.A DFT + U study of cerium solubility in La2Zr2O7.Journal of Nuclear Materials 424, no. 1-3:69-74. doi:10.1016/j.jnucmat.2012.02.008