The effect of the dopant distribution upon oxygen diffusion in doped fluorites was analysed by using molecular dynamics simulations. The oxygen mass transport in both yttria-stabilized zirconia and gadolinia-doped ceria was studied and compared at 1159 to 1959K. A methodology based upon the analysis of local environments was used to describe the diffusion process at the atomic scale. Preferred vacancy migration pathways, most suitable conduction models, energy landscapes and jump efficiency were detailed for each material. A particular case of non-random distribution of dopants in yttria-stabilized zirconia was presented in order to evaluate quantitatively the effect of the dopant pattern upon the mass transport properties and the potential of the methodology developed here for understanding and foreseeing real configurations at the nanoscale.

A Molecular Dynamics Study on the Oxygen Diffusion in Doped Fluorites: the Effect of the Dopant Distribution. Tarancón, A., Morata, A., Peiró, F., Dezanneau, G.: Fuel Cells, 2011, 11[1], 26-37