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

Literature Information

Publication Date 2003-04-22
DOI 10.1039/B300151M
Impact Factor 3.676
Authors

Christos Argirusis, Günter Borchardt, Robert A. Jackson


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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.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
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Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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