Defect interactions and ionic transport in scandia stabilized zirconia

被引：22
作者：
Devanathan, R. [1 ]
Thevuthasan, S. [2 ]
Gale, J. D. [3 ]
机构：
[1] Pacific NW Natl Lab, Div Chem & Mat Sci, Richland, WA 99352 USA
[2] Pacific NW Natl Lab, Environm Mol Sci Lab, Richland, WA 99352 USA
[3] Curtin Univ Technol, Dept Appl Chem, Nanochem Res Inst, Perth, WA 6845, Australia
来源：
PHYSICAL CHEMISTRY CHEMICAL PHYSICS | 2009年 / 11卷 / 26期
关键词：
MOLECULAR-DYNAMICS SIMULATION; ELECTRICAL-CONDUCTIVITY; CLUSTER FORMATION; OXYGEN DIFFUSION; FUEL-CELLS; SYSTEM; ELECTROLYTES; ZRO2; MECHANISM;
D O I：
10.1039/b902764e
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：
Classical molecular dynamics simulation has been used to study ionic transport in scandia-stabilized zirconia, as well as scandia and yttria-co-doped zirconia, as a function of temperature and composition. The oxygen diffusion coefficient shows a peak at a composition of 6 mol% Sc(2)O(3). At 1125 K and higher temperatures, oxygen vacancies prefer to be second nearest neighbours to yttrium ions and first neighbours to scandium ions, because the defect interactions in scandia-stabilized zirconia are governed mainly by electrostatic effects. Oxygen migration between cation tetrahedra is impeded less effectively by Sc-Sc edges than by Y-Y edges. The formation of neutral dopant-anion vacancy clusters is favoured, in agreement with recent nuclear magnetic resonance observations.
引用
收藏
页码：5506 / 5511
页数：6
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