Potential Parameters for Evaluating Ion Diffusion Activation in Solid Electrolytes Based on Stabilized Zirconium Oxide

The activation energies for the diffusion of oxygen ions in yttria-stabilized zirconia (YSZ) (one of the promising solid electrolytes for fuel cell technologies), as estimated in molecular dynamics (MD) studies using the Buckingham classical potential, are found to be significantly lower than the experimental values. A possible reason for this discrepancy is the improper calibration of the potential, whose parameters were previously tuned using simple model systems. In this study, three sets of potential parameters are developed based on the calibration of interatomic potentials using periodic DFT calculations in an extended system. The results of MD simulations using these developed parameter sets significantly better reproduce the experimental values of activation energy when varying the dopant content in the solid electrolyte.