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Article Dans Une Revue Fuel Cells Année : 2011

AMolecular Dynamics Study on the OxygenDiffusion inDopedFluorites: The Effect of the Dopant Distribution

Résumé

The effect of the dopant distribution on the oxygen diffusion in doped fluorites typically used for solid oxide fuel cells electrolyte applications has been analysed by using molecular dynamics simulations. The oxygen mass transport in both yttria-stabilized zirconia (YSZ) and gadolinia-doped ceria has been studied and compared in the range of temperatures between 1,159 and 1,959 K. A new methodology based on the analysis of local environments is used to describe the diffusion process at an atomic scale. Preferred vacancy migration pathways, most suitable conduction models, energy landscapes and jump efficiency have been detailed for each material. Finally, a particular case of nonrandom distribution of dopants in YSZ is presented in order to quantitatively evaluate the effect of the dopant pattern on the mass transport properties and the potential of the methodology developed here for understanding and foreseeing real configurations at the nanoscale.

Dates et versions

hal-00591763 , version 1 (10-05-2011)

Identifiants

Citer

A. Tarancon, A. Morata, F. Peiro, G. Dezanneau. AMolecular Dynamics Study on the OxygenDiffusion inDopedFluorites: The Effect of the Dopant Distribution. Fuel Cells, 2011, 11 (1), pp.26-37. ⟨10.1002/fuce.201000065⟩. ⟨hal-00591763⟩
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