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

被引：54
作者：
Ostanin, S
Craven, AJ
McComb, DW
Vlachos, D
Alavi, A
Paxton, AT
Finnis, MW
机构：
[1] Univ Glasgow, Dept Phys & Astron, Glasgow G12 8QQ, Lanark, Scotland
[2] Univ Glasgow, Dept Chem, Glasgow G12 8QQ, Lanark, Scotland
[3] Univ Cambridge, Dept Chem, Cambridge CB2 1EW, England
[4] Queens Univ Belfast, Sch Math & Phys, Atom Simulat Grp, Belfast BT7 1NN, Antrim, North Ireland
来源：
PHYSICAL REVIEW B | 2002年 / 65卷 / 22期
关键词：
D O I：
10.1103/PhysRevB.65.224109
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
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 % Y2O3 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 Y2O3, 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.
引用
收藏
页码：2241091 / 2241099
页数：9
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