Study of &Sigma;3 BaZrO<sub>3</sub> (210)[001] tilt grain boundaries using density functional theory and a space charge layer model

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  • KIM Ji-Su
    School of Energy, Materials, and Chemical Engineering, Korea University of Technology and Education
  • YANG Jin-Hoon
    School of Energy, Materials, and Chemical Engineering, Korea University of Technology and Education
  • KIM Byung-Kook
    High Temperature Energy Materials Research Center, Korea Institute of Science and Technology
  • KIM Yeong-Cheol
    School of Energy, Materials, and Chemical Engineering, Korea University of Technology and Education

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  • Study of Σ3 BaZrO<sub>3</sub> (210)[001] tilt grain boundaries using density functional theory and a space charge layer model

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We studied Σ3 BaZrO3 (210)[001] tilt grain boundaries using density functional theory and a space charge layer model. Formation enthalpies of BaZrO3 and competing oxides were calculated using fitted elemental-phase reference energy (FERE) correction, and a stable region of BaZrO3, as functions of Ba and O chemical potentials, was determined. Grain boundary energies were evaluated as functions of Ba and O chemical potentials within the determined stable region of BaZrO3 from the FERE correction. Among the six tested grain boundaries, an energetically favorable nonstoichiometric grain boundary was determined. Based on the nonstoichiometric grain boundary, we calculated the electrostatic potential and concentrations of proton and oxygen vacancy using a space charge layer model.

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