POTENTIAL PARAMETERS FOR EVALUATING THE ACTIVATION CHARACTERISTICS OF ION DIFFUSION IN SOLID ELECTROLYTES BASED ON STABILIZED ZIRCONIUM OXIDE

Abstract

The activation energy values of oxygen ion diffusion in yttria-stabilized zirconia (one of the most promising solid electrolytes for fuel cell technologies), estimated in molecular dynamics studies with the classical Buckingham potential, turn out to be significantly lower than experimental ones. A possible reason is the incorrect calibration of the potential, the parameters of which were selected earlier using simple model systems. In this paper, three sets of potential parameters have been developed based on the calibration of the interatomic potential based on the results of periodic DFT calculation in an extended system. The results of molecular dynamic modeling using the developed parameter sets reproduce much better the experimental values of activation energies with a variation of the molar fraction of the dopant in a solid electrolyte.