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BaZrO3 exhibits excellent proton conductivity and good high-temperaturestability. It is therefore a promising electrolyte material for solid oxidefuel cells. The stability of BaZrO3 at high temperatures is generally explainedby the low diffusivity of the O vacancy. Present first-principleDensity-Functional-Theory calculations show that the slow migration of thedoubly positively charged O vacancy at high temperature cannot be solely causedby the ground-state migration energy but by the contribution of phononexcitations to the free migration energy. With increasing temperature, theeffective barrier for oxygen vacancy migration increases. At about 1000K, whichis the operating temperature of fuel cells, the calculated O vacancydiffusivity is more than one order of magnitude lower than that determinedusing solely the ground-state migration barrier. The calculated diffusivitydata agree well with experimental results from literature. The present workreveals that the high-temperature stability of BaZrO3 is mainly due to thephonon contribution to the free migration energy of the O vacancy.

Importance of phonon contribution to the free migration energy of the O vacancy in BaZrO3