BaZrO3的晶界氧空位偏聚和空间电荷效应
Oxygen vacancy segregation and space-charge effects in grain boundaries of dry and hydrated BaZrO3
摘要：
应用空间电荷模型描述了钙钛矿氧化物BaZrO 3的干态和湿态受主掺杂样品中双施主氧空位向晶界偏析的平衡效应。计算了不同空位偏聚能引起的晶界中心空位浓度和静电势垒。利用密度泛函方法计算了空位在镜面对称的α 3（112）[-110]倾斜晶界上的偏聚。我们的研究结果表明，氧空位偏析可以负责低晶界质子电导率BaZrO 3的文献报道。
英文摘要：
A space-charge model is applied to describe the equilibrium effects of segregation of double-donor oxygen vacancies to grain boundaries in dry and wet acceptor-doped samples of the perovskite oxide BaZrO3. The grain boundary core vacancy concentrations and electrostatic potential barriers resulting from different vacancy segregation energies are evaluated. Density-functional calculations on vacancy segregation to the mirror-symmetric Σ3 (112) [-110] tilt grain boundary are also presented. Our results indicate that oxygen vacancy segregation can be responsible for the low grain boundary proton conductivity in BaZrO3 reported in the literature.
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