In this study, molecular dynamic simulations are used to analyze the effect of dopant concentration on the performance and stability of zirconia-based solid electrolyte. Different amounts of Sc2O3 are diffused into the YSZ system to simulate various Sc-Y-SZ electrolyte compositions for analysis. The calculations predict that ionic transport efficiency improves with increasing Sc2O3 concentration as does the mobility of oxygen ions. The simulated results agree well with experimental data, indicating that the molecular dynamic technique may be helpful in the design and development of materials for SOFC applications.

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