• Journal of the Korean Ceramic Society
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• v.53 no.3
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• pp.301-305
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• 2016

We investigate proton conduction in a nonstoichiometric ${\Sigma}3$ $BaZrO_3$ (210)[001] tilt grain boundary using density functional theory (DFT). We employ the space charge layer (SCL) and structural disorder (SD) models with the introduction of protons and oxygen vacancies into the system. The segregation energies of proton and oxygen vacancy are determined as -0.70 and -0.54 eV, respectively. Based on this data, we obtain a Schottky barrier height of 0.52 V and defect concentrations at 600K, in agreement with the reported experimental values. We calculate the energy barrier for proton migration across the grain boundary core as 0.61 eV, from which we derive proton mobility. We also obtain the proton conductivity from the knowledge of proton concentration and mobility. We find that the calculated conductivity of the nonstoichiometric grain boundary is similar to those of the stoichiometric ones in the literature.

• Korean Journal of Materials Research
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• v.1 no.1
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• pp.54-61
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• 1991

YBCO films deposited on MgO(100) and Si(100) by rf-magnetron sputtering using stoichiometric single target were annealed under oxygen atmosphere at $880^{\circ}C$ for 1 hr. The microstructure and superconducting properties of YBCO thin films depended on the composition of pre-annealed thin films. Basal planesuperconducting particles grown on MgO(100) substrate had small and rod-like shade due to preferred orientation, while superconducting film grown on the basal plane-superconducting particles showed round-shape particles. If pre-annealed thin film had nonstoichiometric composition, liquid phase was formed during the heat treatment, which made it easy for particles to grow in the preferred orientation and thus to form textured structure. But the thin films with the textured structure did not show good superconducting properties, especially $T_c$, since the liquid phase transformed into second phase in the grain boundary during the cooling. The effect of the second phase on $T_{c, \;zero}$ was greater than that on $T_{c, \;on}$.