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- W180010784 abstract "BaZrO3 is a perovskite oxide that is a good candidate for an intermediatetemperature proton conductor in SOFC, because it is chemically stableand has high bulk proton conductivity. However, the total conductivity ofthe material is low due to high proton resistance at the grain boundaries.Theories suggest that this is caused by oxygen vacancy migration to theseboundaries.The aim of this project was to study oxygen vacancy segregation in [¯110]symmetric tilt grain boundaries of BaZrO3. A semi-empirical interatomicpotential has been used to study the boundaries since first-principles simulationsare too computationally heavy for most of them. A study of twosimple grain boundaries was conducted with both methods to determinethe transferability of the potential. The study suggested that the semiempiricalapproach predicts the structure and energy of the boundaries ina reasonably accurate manner.The structures of eight different grain boundaries with reasonable grainboundary energy were found using the interatomic potential. The oxygenvacancy segregation of these boundaries was then investigated. The resultsshowed that the preferred vacancy positions were close to the boundaryplanes for each grain boundary and the minimum segregation energies werein the range [-1.86,-0.83]eV, which suggests that oxygen vacancy migrationto the boundaries will occur.Polarizability was also introduced to the simulations through use ofthe shell model. These simulations predicted different energies but similarstructures, and the same segregation ordering as the simulations withoutpolarizability." @default.
- W180010784 created "2016-06-24" @default.
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- W180010784 date "2011-01-01" @default.
- W180010784 modified "2023-09-26" @default.
- W180010784 title "Computational study of the atomic structure of grain boundaries in solid oxides" @default.
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