Molecular Dynamics Simulation of Oxygen Ion Diffusion in Yttria Stabilized Zirconia Single Crystals and Bicrystals

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Molecular dynamics simulation studies have been performed to study the oxygen ion diffusion in yttria stabilized zirconia single crystals and bicrystals separated by tilt grain boundaries (GBs). Two types of GBs which are Sigma 5 (3 1 0) and Sigma 13 (5 1 0) are studied at temperatures between 1,000 K and 2,000 K. The effect of grain size, which is the distance between two GBs, and the effect of GB orientations are systematically investigated in this study. The oxygen diffusion in the bicrystals is found to be blocked by the GB, and the blocking effect increases with decreasing grain size and is affected by different grain orientations. In addition, the oxygen diffusion along the GB plane is most hindered.
Publisher
WILEY-V C H VERLAG GMBH
Issue Date
2014-08
Language
English
Article Type
Article
Keywords

OXIDE FUEL-CELL; GRAIN-BOUNDARY IMPEDANCE; COMPUTER-SIMULATION; CONDUCTIVITY; ELECTROLYTES; SEGREGATION; TEMPERATURE; YSZ

Citation

FUEL CELLS, v.14, no.4, pp.574 - 580

ISSN
1615-6846
DOI
10.1002/fuce.201300227
URI
http://hdl.handle.net/10203/245975
Appears in Collection
ME-Journal Papers(저널논문)
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