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

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 Σ 5 (3 1 0) and Σ 13 (5 1 0) are studied at temperatures between 1,000 K and 2...

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Bibliographic Details
Published in:Fuel cells (Weinheim an der Bergstrasse, Germany) Germany), 2014-08, Vol.14 (4), p.574-580
Main Authors: Huang, H. C., Su, P.-C., Kwak, S. K., Pornprasertsuk, R., Yoon, Y.-J.
Format: Article
Language:English
Subjects:
Diffusion
Fuel cells
Grain Boundary
Grain size
Ionic Conductivity
Microstructure
Molecular Dynamics Simulation
Oxygen
Simulation
Single crystals
Solid Oxide Fuel Cell
Yttria Stabilized Zirconia
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Summary: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 Σ 5 (3 1 0) and Σ 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.
ISSN:1615-6846
1615-6854
DOI:10.1002/fuce.201300227