Journal
PHYSICAL REVIEW APPLIED
Volume 10, Issue 1, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevApplied.10.014032
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Funding
- National Natural Science Fund Youth Fund [51674037]
- Beijing Science & Technology New Star Project [Z181100006218030]
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Zirconia is a promising electrolyte material that has been widely used in solid-oxide fuel cells. In this paper, the effects of defect interaction on the ionic conductivity of scandia-and yttria-doped zirconia are systematically investigated by density-functional-theory calculations and experimental verification. We theoretically predict the doping concentrations of the tetragonal-to-cubic phase transition to be 18 at. % for Sc3+ and 9 at. % for Y3+, which are in reasonable agreement with the experimental values. Oxygen-vacancy-formation energies, oxygen-vacancy-dopant binding energies, and diffusion barriers are calculated to evaluate ionic conduction properties. Our calculated results show that the binding-energy variances of different defect configurations in scandia-doped zirconia are markedly lower than those in yttria-doped zirconia. Diffusion barriers are calculated using the saddle-point method, and the corresponding experiments are carried out to verify the diffusion-barrier results.
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