Electron energy-loss near-edge shape as a probe to investigate the stabilization of yttria-stabilized zirconia

Ostanin, S., Craven, A.J., McComb, D.W., Vlachos, D., Alavi, A., Paxton, A.T. and Finnis, M.W. (2002) Electron energy-loss near-edge shape as a probe to investigate the stabilization of yttria-stabilized zirconia. Physical Review B, 65(22), 224109 -9. (doi: 10.1103/PhysRevB.65.224109)

Abstract

The electron energy-loss near-edge structure (ELNES) at the O K edge has been studied in yttria-stabilized zirconia (YSZ). The electronic structure of YSZ for compositions between 3 and 15 mol% Y/sub 2/O/sub 3/ has been computed using a pseudopotential-based technique to calculate the local relaxations near the O vacancies. The results showed phase transition from the tetragonal to cubic YSZ at 10 mol% of Y/sub 2/O/sub 3/, reproducing experimental observations. Using the relaxed defect geometry, calculation of the ELNES was carried out using the full-potential linear muffin-tin orbital method. The results show very good agreement with the experimental O K-edge signal, demonstrating the power of using ELNES to probe the stabilization mechanism in doped metal oxides.

• Item Type: Articles
• Status: Published
• Refereed: Yes
• Glasgow Author(s) Enlighten ID: Craven, Professor Alan
• Authors: Ostanin, S., Craven, A.J., McComb, D.W., Vlachos, D., Alavi, A., Paxton, A.T., and Finnis, M.W.
• Subjects: Q Science > QC Physics
• College/School: College of Science and Engineering > School of Physics and Astronomy
• Journal Name: Physical Review B
• Publisher: American Physical Society
• ISSN: 1098-0121
• ISSN (Online): 1550-235X