抄録
The better prediction of the ionic conductivity in yttria-stabilized zirconia (YSZ) is essential to enhance the reliability and performance of solid oxide fuel cells (SOFC). In this paper, we have performed two types of atomistic modeling in order to reveal how the local arrangement of yttrium ions affects the mechanism of oxygen-ion diffusion. Our result shows that kinetic Monte Carlo (KMC) modeling, where the migration barriers of oxygen-ion are simply given as the function of the species of six cations surrounding the hopping ion, overestimates the oxygen diffusivity, compared with the direct measurement using molecular dynamics (MD). We find that the above difference is mainly attributed to the nature that oxygen-ion vacancies are stable at the site of second nearest neighbor of yttrium ion
