Hydrothermal synthesis of carbonate-free strontium zirconate: Thermodynamic modeling and experimental verification

A comprehensive thermodynamic model has been applied to predict the optimum conditions for the hydrothermal synthesis of phase-pure strontium zirconate. The model is based on the accurate knowledge of standard-state thermochemical properties of all species and a realistic activity coefficient model. The predictions are conveniently summarized in the form of phase stability and yield diagrams. Unlike our previous works, the diagrams are automatically generated using newly developed software, which makes it possible to analyze the effect of reactant identity and concentrations, contaminants, pH, and temperature as independent variables. The calculations revealed a high sensitivity of the synthesis to the identity of Sr precursors, Sr/Zr molar ratio of starting materials, and temperature as well as to the contamination with carbonates. The predictions have been confirmed experimentally alt two temperatures (433 and 473 K) using strontium hydroxide or strontium nitrate as sources of Sr and a hydrous zirconium dioxide as a source of Zr. Both the predictions and experiment demonstrate that phase-pure SrZrO3 can be obtained only,when all starting materials are CO2-free.