Oxygen diffusion in yttria stabilised zirconia—experimental results and molecular dynamics calculations
Literature Information
Christos Argirusis, Günter Borchardt, Robert A. Jackson
Bulk oxygen self-diffusion in yttria-stabilised zirconia (YSZ) was investigated using tracer diffusion experiments and molecular dynamics (MD) simulation as a function of the yttria content. Experimentally, 18O tracer diffusion was measured as a function of temperature (650–1200 K) and yttria content (8–24 mol% Y2O3) using gas-phase exchange of the stable isotope 18O and SIMS analysis. For a given temperature, the diffusivity was highest for YSZ containing 10 mol% yttria. The activation enthalpy of diffusion was 0.8 to 1.0 eV, independent of the yttria content. The diffusion process was simulated with molecular dynamics using the program DL_POLY and comparing different potential sets. The oxygen diffusion coefficient was found to be of similar magnitude to the experimental value, and also showed similar concentration dependence with a maximum for YSZ containing 10 mol% yttria. The calculated activation enthalpies of oxygen transport are close to the values observed experimentally.
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Physical Chemistry Chemical Physics

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