A COMPUTER-SIMULATION STUDY OF THE DEFECT STRUCTURE OF CALCIA-STABILIZED ZIRCONIA

被引:198
|
作者
DWIVEDI, A
CORMACK, AN
机构
[1] New York State College of Ceramics, Alfred University, Alfred, NY
来源
PHILOSOPHICAL MAGAZINE A-PHYSICS OF CONDENSED MATTER STRUCTURE DEFECTS AND MECHANICAL PROPERTIES | 1990年 / 61卷 / 01期
关键词
D O I
10.1080/01418619008235554
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
The defect structure of calcia-stabilized zirconia, a topic of long-standing controversy, has been examined by atomistic computer simulation techniques. Defect association energies for an anion vacancy and a dopant calcium ion at both nearest-neighbour and next-nearest-neighbour (NNN) positions have been determined and suggest the preferential siting of oxygen vacancies in the NNN position with respect to the dopant cation, at low dopant concentrations. A structural explanation for this is proposed. Our calculations also suggest Schottky intrinsic disorder in cubic zirconia which may be atypical compared with other fluorite-structured oxides; we advance an explanation for this in terms of lattice relaxation. Excellent agreement between experimental and calculated values shows the reliability and potential of computer simulation techniques. Binding energies of various types of defect cluster were calculated to check their relative stabilities. Also the migration energy of the oxygen vacancy was calculated in order to determine the favourable jumps of vacancies in the lattice of zirconia. © 1990 Taylor & Francis Group, LLC.
引用
收藏
页码:1 / 22
页数:22
相关论文
共 50 条
  • [1] STUDY OF POLARIZATION OF CALCIA-STABILIZED ZIRCONIA
    曾绍先
    江东亮Shanghai Institute of Ceramics
    Academia Sinica
    茅志琼Shanghai Institute of Ceramics
    李世椿Shanghai Institute of Ceramics
    王大千Shanghai Institute of Ceramics
    潘振甦Shanghai Institute of Ceramics
    李文兰Shanghai Institute of Ceramics
    黄玉珍Shanghai Institute of Ceramics
    李雨林Shanghai Institute of Ceramics
    A Monthly Journal of Science, 1981, (03) : 284 - 285
  • [2] DEFECT STRUCTURE, IONIC-CONDUCTIVITY, AND DIFFUSION IN CALCIA-STABILIZED ZIRCONIA
    NAKAMURA, A
    WAGNER, JB
    JOURNAL OF THE ELECTROCHEMICAL SOCIETY, 1980, 127 (03) : C82 - C83
  • [3] DEFECT STRUCTURE, IONIC-CONDUCTIVITY, AND DIFFUSION IN CALCIA-STABILIZED ZIRCONIA
    NAKAMURA, A
    WAGNER, JB
    JOURNAL OF THE ELECTROCHEMICAL SOCIETY, 1980, 127 (11) : 2325 - 2333
  • [4] PRECIPITATION IN CALCIA-STABILIZED ZIRCONIA
    MARDER, J
    MITCHELL, TE
    HEUER, AH
    AMERICAN CERAMIC SOCIETY BULLETIN, 1981, 60 (03): : 383 - 383
  • [5] ELECTROMIGRATION IN CALCIA-STABILIZED ZIRCONIA
    SHAW, E
    HENRY, WE
    BULLETIN OF THE AMERICAN PHYSICAL SOCIETY, 1977, 22 (03): : 371 - 371
  • [7] OXYGEN PERMEABILITY OF CALCIA-STABILIZED ZIRCONIA
    IWASE, M
    MORI, T
    METALLURGICAL TRANSACTIONS B-PROCESS METALLURGY, 1978, 9 (03): : 365 - 370
  • [8] THE DEFECT STRUCTURE OF CALCIA STABILIZED ZIRCONIA
    BUTLER, V
    CATLOW, CRA
    FENDER, BEF
    RADIATION EFFECTS AND DEFECTS IN SOLIDS, 1983, 73 (1-4): : 273 - 277
  • [9] DENSIFICATION OF CALCIA-STABILIZED ZIRCONIA WITH BORATES
    BUCHANAN, RC
    SIRCAR, A
    JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 1983, 66 (02) : C20 - C21
  • [10] PHOTOLUMINESCENCE SPECTRAL STUDY OF CALCIA-STABILIZED ZIRCONIA POWDERS
    PAJE, SE
    GARCIA, MA
    LLOPIS, J
    SAAVEDRA, MJ
    PARADA, C
    PHYSICA STATUS SOLIDI A-APPLIED RESEARCH, 1995, 148 (01): : K45 - K49