Computational Study of Cation Diffusion in Ceria

被引：45
作者：
Beschnitt, Stefan
Zacherle, Tobias
De Souza, Roger A. [1 ]
机构：
[1] Rhein Westfal TH Aachen, Inst Phys Chem, D-52056 Aachen, Germany
来源：
JOURNAL OF PHYSICAL CHEMISTRY C | 2015年 / 119卷 / 49期
关键词：
URANIUM SELF-DIFFUSION; GRAIN-GROWTH; SINGLE-CRYSTALS; CEO2; OXYGEN; MIGRATION; UO2; STABILITY; TRANSPORT; ZIRCONIA;
D O I：
10.1021/acs.jpcc.5b09499
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
The migration of cerium ions in the model fluorite-structured oxide CeO2 was studied by means of static lattice simulations. Activation energies of migration were obtained from classical simulations, based on various sets of empirical pair potentials, and from quantum mechanical simulations, employing density-functional-theory calculations. Vacancy, interstitial, and interstitialcy mechanisms were considered. In addition, the influence of adjacent oxygen vacancies on cation-migration energetics was examined. Combining the calculated activation energies with the results of defect-chemical calculations, we conclude that cerium ions migrate by a vacancy mechanism in acceptor-doped CeO2.
引用
收藏
页码：27307 / 27315
页数：9
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