A stochastic geometrical 3D model for time evolution simulation of microstructures in SOC-electrodes

Léo Théodon (1, 2) , Jérôme Laurencin (3) , Maxime Hubert (3) , Peter Cloetens (4) , Johan Debayle (1, 2)

1 SPIN-ENSMSE - Centre Sciences des Processus Industriels et Naturels
2 LGF-ENSMSE - Laboratoire Georges Friedel
3 LITEN - Laboratoire d'Innovation pour les Technologies des Energies Nouvelles et les nanomatériaux
4 ESRF - European Synchrotron Radiation Facility [Grenoble]

An original 3D stochastic geometrical model has been developed to simulate the microstructural evolution of porous solid-oxide cell electrodes made of yttria-stabilized zirconia and nickel. The microstructural change induced by Ni agglomeration has been more specifically simulated. The model is based on random sets and algorithms for solving the linear assignment problem related to the time evolution of one component in the microstructure. The possibility to generate realistic 3D microstructures with the model has been verified by comparing the geometrical characteristics of synthetic microstructures with those extracted from real electrode reconstructions. The ability of the Stochastic Time Evolution Microstructure (STEM) model to generate microstructures with evolving characteristics has been then illustrated and compared to real data obtained on aged electrodes. The error on most of the geometrical characteristics are in general lower than 10%, except in some particular cases, such as the microstructure factor. All the results have then been discussed and suggestions have been proposed for improving the model.

Mots clés: 3D microstructure model; Nickel–YSZ electrode; Solid oxide fuel cell; Stochastic geometry

Domaines: Génie des procédés; Matériaux; Modélisation et simulation

Léo Théodon, Jérôme Laurencin, Maxime Hubert, Peter Cloetens, Johan Debayle. A stochastic geometrical 3D model for time evolution simulation of microstructures in SOC-electrodes. Computational Materials Science, 2022, 212, pp.111568. ⟨10.1016/j.commatsci.2022.111568⟩. ⟨hal-03699939⟩