Theoretical Analysis of Cation Diffusion Pathway in SOFC Electrolyte

Abstract

Cation diffusions at materials interfaces in solid oxide fuel cell (SOFC) potentially cause degradations of cell performance during long-term operation. We investigate the cation diffusion mechanism in yttria stabilized zirconia (YSZ), as a first step to clarify the cation diffusion mechanism at SOFC interface. Molecular dynamics simulation combined with the metadynamics method are used to simulate cation jumps in this study. Y³⁺ and Sr²⁺ migration mechanisms in YSZ are discussed on the basis of cation jumps observed by using the metadyanamics method.