A combined DFT plus U and Monte Carlo study on rare earth doped ceria

被引：112

作者：

Grieshammer, Steffen ^{[1
]}

Grope, Benjamin O. H.

Koettgen, Julius

Martin, Manfred

机构：

[1] Rhein Westfal TH Aachen, Inst Phys Chem, Landoltweg 2, D-52056 Aachen, Germany

来源：

PHYSICAL CHEMISTRY CHEMICAL PHYSICS | 2014年 / 16卷 / 21期

关键词：

YTTRIA-STABILIZED ZIRCONIA; OXYGEN-ION CONDUCTIVITY; MOLECULAR-DYNAMICS; COMPUTER-SIMULATION; ELECTRICAL-PROPERTIES; LOCAL STRUCTURES; BULK REDUCTION; OXIDE-ION; DEFECTS; CEO2;

D O I：

10.1039/c3cp54811b

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：

We investigate the dopant distribution and its influence on the oxygen ion conductivity of ceria doped with rare earth oxides by combining density functional theory and Monte Carlo simulations. We calculate the association energies of dopant pairs, oxygen vacancy pairs and between dopant ions and oxygen vacancies by means of DFT + U including finite size corrections. The cation coordination numbers from ensuing Metropolis Monte Carlo simulations show remarkable agreement with experimental data. Combining Metropolis and Kinetic Monte Carlo simulations we find a distinct dependence of the ionic conductivity on the dopant distribution and predict long term degradation of electrolytes based on doped ceria.

引用

页码：9974 / 9986

页数：13

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