Revealing the Conduction Behaviors of BaCe x Zr 0.8‐x Y 0.2 O 3‐δ by Clicking Mouse: From Experimental and Theoretical Studies to Software Development

Abstract Yttrium‐doped barium zirconate‐cerate solid solutions (BaCe x Zr 0.8‐x Y 0.2 O 3‐δ , BCZY) exhibit high ionic conductivity between 673 K and 973 K, making them suitable electrolytes for solid oxide fuel cells (SOFCs). Rather than as a pure proton conductor, BCZY exhibits complex triple ionic‐electronic conduction, including protonic, oxygen‐ionic, and electronic conduction, under specific conditions. However, detailed and comprehensive correlations between the chemical composition, conduction properties, and energy performance of SOFCs based on the BCZY series electrolytes remain underexplored. Additionally, quickly understanding the conduction properties of BCZY remains a challenge. In this study, the triple ionic‐electronic conduction properties of the BCZY electrolyte layer for SOFCs are evaluated systematically. By combining experimental measurements of total conductivity with a precise theoretical model of defect transportation, the conduction properties of BCZY electrolytes are investigated under open‐circuit and operating situations. Importantly, for the first time, a software tool is developed to calculate transport numbers and predict theoretical maximum power densities, providing an efficient and accessible means for understanding the conduction behavior. The findings of this study provide a thorough understanding of the conduction behaviors of the BCZY electrolytes, supporting the optimization of SOFC design and performance while equipping researchers and engineers with a practical computational tool.