Issue 11, 2003

Oxygen diffusion in yttria stabilised zirconia—experimental results and molecular dynamics calculations

Abstract

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.

Article information

Article type
Paper
Submitted
06 Jan 2003
Accepted
26 Mar 2003
First published
22 Apr 2003

Phys. Chem. Chem. Phys., 2003,5, 2219-2224

Oxygen diffusion in yttria stabilised zirconia—experimental results and molecular dynamics calculations

M. Kilo, C. Argirusis, G. Borchardt and R. A. Jackson, Phys. Chem. Chem. Phys., 2003, 5, 2219 DOI: 10.1039/B300151M

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