Abstract
In this study, we investigated oxide ion conduction in N-/F-doped ZrO2 systems under tensile epitaxial strain by ab initio molecular dynamics (MD) simulations. In our previous study, we discussed the effects of lattice strain, oxygen vacancies, and cation dopants on oxide ion conduction in Y2O3-stabilized ZrO2/SrTiO3 heterostructures. In the present study, we demonstrate that at a certain oxygen vacancy concentration, N-/F-doping can enhance the oxide ion conductivity of ZrO2 systems. We discuss the effects of N-/F-doping from the point of view of structural changes in the oxygen sublattice of the systems. We found that anion doping caused flipping of the oxygen sublattice structure, which was enhanced with increasing anion concentration. This flipping motion played an important role in enhancing the oxide ion conductivity of ZrO2.
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