WIAS Preprint No. 2583, (2019)

A continuum model for yttria-stabilised zirconia incorporating triple phase boundary, lattice structure and immobile oxide ions



Authors

  • Vágner, Petr
  • Guhlke, Clemens
  • Miloš, Vojtěch
  • Müller, Rüdiger
    ORCID: 0000-0003-2643-722X
  • Fuhrmann, Jürgen
    ORCID: 0000-0003-4432-2434

2010 Mathematics Subject Classification

  • 65N08 78A57 80A17

Keywords

  • solid oxide, double layer, interface, thermodynamics, finite volume method

DOI

10.20347/WIAS.PREPRINT.2583

Abstract

A continuum model for yttria-stabilised zirconia (YSZ) in the framework of non-equilibrium thermodynamics is developed. Particular attention is given to i) modeling of the YSZ-metal-gas triple phase boundary, ii) incorporation of the lattice structure and immobile oxide ions within the free energy model and iii) surface reactions. A finite volume discretization method based on modified Scharfetter-Gummel fluxes is derived in order to perform numerical simulations.
The model is used to study the impact of yttria and immobile oxide ions on the structure of the charged boundary layer and the double layer capacitance. Cyclic voltammograms of an air-half cell are simulated to study the effect of parameter variations on surface reactions, adsorption and anion diffusion.

Appeared in

  • J. Solid State Electrochem., 23 (2019), pp. 2907--2926.

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