A DFT + U study of cerium solubility in La2Zr2O7

Journal Article · Sun Jan 01 00:00:00 EST 2012 · Journal of Nuclear Materials

DOI:https://doi.org/10.1016/j.jnucmat.2012.02.008· OSTI ID:1036190

Wang, X J ^[1]; Xiao, Haiyan ^[2]; Zu, X T ^[1]; Weber, William J ^[3]

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1. University of Electronic Science and Technology of China (UESTC)
2. University of Tennessee, Knoxville (UTK)
3. ORNL

Density functional theory plus Hubbard U correction is employed to study the solubility of cerium in La{sub 2}Zr{sub 2}O{sub 7}. The results show that La{sub 2}Zr{sub 2}O{sub 7} and Ce{sub 2}Zr{sub 2}O{sub 7} form a solid solution over the whole range of cerium content. The solubility of Ce in La{sub 2}Zr{sub 2}O{sub 7} can be partially attributed to the similar ionic radii of La{sup 3+} and Ce{sup 3+}. Electronic structures of the La{sub 2}yCeyZr{sub 2}O{sub 7} solid solution have been analyzed. The Ce 4f states are found to be partially occupied, and Ce in the La{sub 2}yCeyZr{sub 2}O{sub 7} solid solution exhibits a reduced charge state.

• Research Organization: Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
• Sponsoring Organization: USDOE Office of Science (SC)
• DOE Contract Number: DE-AC05-00OR22725
• OSTI ID: 1036190
• Journal Information: Journal of Nuclear Materials, Vol. 424, Issue 1-3; ISSN 0022-3115
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
CERIUM
CHARGE STATES
ELECTRONIC STRUCTURE
DENSITY FUNCTIONAL METHOD
HUBBARD MODEL
LANTHANUM OXIDES
SOLID SOLUTIONS
SOLUBILITY
ZIRCONIUM OXIDES
Cerium
Pyrochlore
DFT