March 2012

Journal

A DFT + U study of cerium solubility in La2Zr2O7

By:
Wang, X; Xiao, Haiyan; Zu, X; Weber, William J
Journal Name:
Journal of Nuclear Materials
Page Number:
69-74
Volume:
424
Issue Number:
1-3
Publication Date:
March 2012
View DOI Listing:
https://doi.org/10.1016/j.jnucmat.2012.02.008

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 La2yCeyZr2O7 solid solution have been analyzed. The Ce 4f states are found to be partially occupied, and Ce in the La2yCeyZr2O7 solid solution exhibits a reduced charge state.