IntroductionBaZrO3 (BZO), a cubic perovskite, is a promising electrolyte material in solid oxide fuel cells (SOFC). BZO exhibits good proton conductivity at high temperatures. In general, materials that exhibit high ionic conductivity tend to be less stable at high temperature. However, BZO shows a good chemical and mechanical stability at these temperatures. This may be explained by the relatively low diffusivity of the O vacancy observed at high temperatures. However, the reason for low diffusion of O vacancy observed in experiments is not fully understood. Therefore, the present work is focused on using first‐principles density functional theory (DFT) and ab initio thermodynamics to compute free migration energy and the diffusivity of the doubly charged O vacancy in BZO. Most previous DFT studies on BZO were limited to ground state properties. However, recent investigations clearly demonstrate the inadequacy of using ground state data to explain finite temperature effects and emphasize the importance of considering phonon excitations.Bjørheim et al. performed DFT calculations to understand the effect of phonon excitations on the free formation energy of neutral as well as doubly charged O vacancies in BZO and showed that these contributions strongly affect the relative stability of both vacancy types. Further, Bjørheim
Physica Status Solidi (B) Basic Solid State Physics – Wiley
Published: Jan 1, 2018
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