Molecular dynamics simulations on oxygen ion diffusion in strained YSZrCeO superlattice

Our earlier molecular dynamics results show that the construction of a strained yttria-stabilized zirconia YSZ.rCeO2 superlattice considerably enhances oxygen ion diffusion. In the present study, effect of several parameters e.g., Y2O3 concentrations, stacking periodicity, and temperature. on oxygen ion diffusion in strained YSZrCeO2 superlattice were optimized to rationalize the understanding of the process mechanism. We found that self-diffusion coefficient of O ions reaches a maximum at around 9.1 mol% Y2O3 concentration, and the increment of CeO2rYSZ ratio enhances oxygen ion diffusion. Moreover, activation energy for oxygen ion diffusion in the YSZrCeO2 superlattice 9 kcalrmol.was found to be lower than that observed in the bulk YSZ 15 kcalrmol.. q1998 Elsevier Science B.V. All rights reserved.