A DFT plus U study of cerium solubility in La2Zr2O7

被引：20

作者：

Wang, X. J. ^{[1
]}

Xiao, H. Y. ^{[2
]}

Zu, X. T. ^{[1
]}

Weber, W. J. ^{[2
,3
]}

机构：

[1] Univ Elect Sci & Technol China, Dept Appl Phys, Chengdu 610054, Peoples R China

[2] Univ Tennessee, Dept Mat Sci & Engn, Knoxville, TN 37996 USA

[3] Oak Ridge Natl Lab, Mat Sci & Technol Div, Oak Ridge, TN 37831 USA

来源：

JOURNAL OF NUCLEAR MATERIALS | 2012年 / 424卷 / 1-3期

基金：

中国国家自然科学基金;

关键词：

TOTAL-ENERGY CALCULATIONS; AB-INITIO; NUCLEAR-WASTE; CRYSTAL-CHEMISTRY; THERMAL-EXPANSION; ION-IRRADIATION; PYROCHLORE; PLUTONIUM; IMMOBILIZATION; DURABILITY;

D O I：

10.1016/j.jnucmat.2012.02.008

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

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. (C) 2012 Elsevier B.V. All rights reserved.

引用

页码：69 / 74

页数：6

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