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
相关论文
共 35 条
  • [1] AB-INITIO MOLECULAR-DYNAMICS WITH EXCITED ELECTRONS
    ALAVI, A
    KOHANOFF, J
    PARRINELLO, M
    FRENKEL, D
    [J]. PHYSICAL REVIEW LETTERS, 1994, 73 (19) : 2599 - 2602
  • [2] A neutron scattering investigation of cubic stabilised zirconia (CSZ) .2. Lattice dynamics of Y- and Ca-CSZ
    Argyriou, DN
    Elcombe, MM
    [J]. JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 1996, 57 (03) : 343 - 351
  • [3] Photoactivation of hole centers in cubic stabilized zirconia
    Azzoni, CB
    Paleari, A
    [J]. PHYSICAL REVIEW B, 1996, 53 (01): : 5 - 8
  • [4] SEVENFOLD-COORDINATED AND SIXFOLD-COORDINATED ZR-3+ IONS IN CUBIC STABILIZED ZIRCONIA - CRYSTAL-FIELD APPROACH
    AZZONI, CB
    PALEARI, A
    [J]. PHYSICAL REVIEW B, 1991, 44 (13): : 6858 - 6863
  • [5] ESR CENTERS IN REDUCED STABILIZED ZIRCONIA
    BENMICHAEL, R
    TANNHAUSER, DS
    GENOSSAR, J
    [J]. PHYSICAL REVIEW B, 1991, 43 (10): : 7395 - 7404
  • [6] Defect ordering in aliovalently doped cubic zirconia from first principles
    Bogicevic, A
    Wolverton, C
    Crosbie, GM
    Stechel, EB
    [J]. PHYSICAL REVIEW B, 2001, 64 (01)
  • [7] Bruce A. D., 1984, PHYS REV B
  • [8] EFFECT OF SUBSTITUTIONAL HYDRIDE IONS ON THE CHARGE STATES OF OXYGEN VACANCIES IN THERMOCHEMICALLY REDUCED CAO AND MGO
    CHEN, Y
    ORERA, VM
    GONZALEZ, R
    WILLIAMS, RT
    WILLIAMS, GP
    ROSENBLATT, GH
    POGATSHNIK, GJ
    [J]. PHYSICAL REVIEW B, 1990, 42 (02): : 1410 - 1416
  • [9] The electron energy-loss near-edge structure (ELNES) on the N K-edges from the transition metal mononitrides with the rock-salt structure and its comparison with that on the C K-edges from the corresponding transition metal monocarbides
    Craven, AJ
    [J]. JOURNAL OF MICROSCOPY, 1995, 180 : 250 - 262
  • [10] Long-range Coulomb interaction in ZrO2
    Detraux, F
    Ghosez, P
    Gonze, X
    [J]. PHYSICAL REVIEW LETTERS, 1998, 81 (15) : 3297 - 3297
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