Evaluation of the effect of oxygen incorporation on the thermo–chemical–mechanical properties of the proton-conducting oxide BaZr0.8Yb0.2O3-δ

This study aims to evaluate the effects of multiple defect species produced by water and oxygen incorporation on the lattice parameters of BaZr 0.8 Yb 0.2 O 3-δ (BZYb20) and model its chemical expansion considering these effects. In this study, the lattice constant of BZYb20 was investigated under oxygen partial pressure ( p O 2 = 1–10 −3 bar), water vapor partial pressure ( p H 2 O = 0.0023 bar and dry) and over a wide range of temperatures (473–1173 K) using two approaches: model calculations and high-temperature X-ray diffraction (HT-XRD). HT-XRD measurements revealed that the lattice expansion of BZYb20 changed within 700–900 K in a humidified atmosphere. In a nonhumidified atmosphere, this temperature range shifts lower. High-temperature gravimetric measurements of oxygen incorporation showed that the change in oxygen vacancy concentration was sufficiently small, and the effect of oxygen incorporation on the lattice constant was negligible. High-temperature gravimetric measurements of water incorporation yielded thermodynamic parameters for the hydration reaction . Based on these results, the HT-XRD results were reproduced by fitting a lattice constant model that neglects the effects of oxygen. Therefore, the effect of oxygen incorporation on chemical expansion can be ignored, and the chemical expansion can be estimated using the model developed in this study.