Laboratory on Solid Electrolytes and Metallurgical Testing Techniques, Beijing, 100083, China
中文摘要
In the ZrO2-based ceramic systems doped with different oxides (Y2O3, MgO and Al2O3), the behaviors of electronic and ionic conductivity have been investigated by the quantum chemical SCF-Xα-SW method. The results of the electronic energy spectra and local state density of atoms show that, for the ZrO2 system doped with Al2O3, the energy gap near the Fermi energy level becomes smaller, which implies that the electronic conductivity increases. Since the binding energy between Al and O atoms is increased, the energy for oxygen vacancy migrating is enhanced and the ionic conductivity decreases. In the MxOy-doped ZrO2 systems, due to the doping effect of Al2O3, MgO and Y2O3, the ionic conductivity increases successively, and the electronic conductivity decreases successively. The calculation results are in agreement with that of references and experience.
In the ZrO2-based ceramic systems doped with different oxides (Y2O3, MgO and Al2O3), the behaviors of electronic and ionic conductivity have been investigated by the quantum chemical SCF-Xα-SW method. The results of the electronic energy spectra and local state density of atoms show that, for the ZrO2 system doped with Al2O3, the energy gap near the Fermi energy level becomes smaller, which implies that the electronic conductivity increases. Since the binding energy between Al and O atoms is increased, the energy for oxygen vacancy migrating is enhanced and the ionic conductivity decreases. In the MxOy-doped ZrO2 systems, due to the doping effect of Al2O3, MgO and Y2O3, the ionic conductivity increases successively, and the electronic conductivity decreases successively. The calculation results are in agreement with that of references and experience.
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