Oxide ion diffusion along grain boundaries in zirconia: A molecular dynamics study

被引：49
|
作者：
Fisher, CAJ [1 ]
Matsubara, H [1 ]
机构：
[1] Synergy Ceram Lab, Atsuta Ku, Nagoya, Aichi 456, Japan
来源：
SOLID STATE IONICS | 1998年 / 113卷
关键词：
molecular dynamics; zirconia; YSZ; oxide ion conductivity; grain boundary;
D O I：
10.1016/S0167-2738(98)00380-4
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
Molecular Dynamics (MD) has been used to model oxide ion diffusion along Sigma 5 (310)/[001] grain boundaries in cubic zirconia. Simulations of both pure zirconia and 8 mol% yttria stabilized zirconia (YSZ) over a temperature range of 1273 to 2673 K revealed that while the open grain boundary structure enables oxygen transport to occur, the rate of diffusion is not as rapid as that in the bulk region of YSZ crystals. (C) 1998 Published by Elsevier Science B.V. All rights reserved.
引用
收藏
页码：311 / 318
页数：8
相关论文
共 50 条
  • [21] Molecular dynamics study of melting initiation at tilt grain boundaries depending on their misorientation angle in aluminum
    Poletaev, Gennady
    Rakitin, Roman
    Bebikhov, Yuriy
    Semenov, Alexander
    PHYSICA SCRIPTA, 2025, 100 (01)
  • [22] Molecular dynamic study of oxygen ion diffusion and grain boundary in SrSc0.1Co0.9O3-8 perovskite solid oxide membrane
    Nagashima, Hiroki
    Falkenstein-Smith, Ryan
    Ahn, Jeongmin
    Tokumasu, Takashi
    SOLID STATE IONICS, 2023, 399
  • [23] Misorientation Dependence of Diffusion along [001] Symmetrical Tilt Grain Boundaries
    王桂金
    吴宝榕
    Journal of Materials Science & Technology, 1989, (05) : 319 - 324
  • [24] Diffusion coefficients of vacancies and interstitials along tilt grain boundaries in molybdenum
    I. I. Novoselov
    A. Yu. Kuksin
    A. V. Yanilkin
    Physics of the Solid State, 2014, 56 : 1025 - 1032
  • [25] Oxidation Behavior and Outward Diffusion of Al Along Oxide Grain Boundaries of FeCrAl Alloys Overdoped with Zr and Hf
    Daradkeh, Samer I.
    Recalde, Oscar
    Mousa, Marwan S.
    Sobola, Dinara
    Boll, Torben
    HIGH TEMPERATURE CORROSION OF MATERIALS, 2024, 101 (01) : 41 - 59
  • [26] Anisotropy of self-diffusion in forsterite grain boundaries derived from molecular dynamics simulations
    Wagner, Johannes
    Adjaoud, Omar
    Marquardt, Katharina
    Jahn, Sandro
    CONTRIBUTIONS TO MINERALOGY AND PETROLOGY, 2016, 171 (12)
  • [27] Anisotropy of self-diffusion in forsterite grain boundaries derived from molecular dynamics simulations
    Johannes Wagner
    Omar Adjaoud
    Katharina Marquardt
    Sandro Jahn
    Contributions to Mineralogy and Petrology, 2016, 171
  • [28] MOLECULAR DYNAMICS INVESTIGATION OF GRAIN BOUNDARIES TENSIONS IN TRIPLE JUNCTIONS IN NICKEL
    Poletaev, G. M.
    Novoselova, D. V.
    Kovalenko, V. V.
    Kokhanenko, D. V.
    Iliina, M. A.
    MATERIALS PHYSICS AND MECHANICS, 2018, 36 (01): : 85 - 91
  • [29] Oxidation Behavior and Outward Diffusion of Al Along Oxide Grain Boundaries of FeCrAl Alloys Overdoped with Zr and Hf
    Samer I. Daradkeh
    Oscar Recalde
    Marwan S. Mousa
    Dinara Sobola
    Torben Boll
    High Temperature Corrosion of Materials, 2024, 101 : 41 - 59
  • [30] First-principles study of impurity segregation in zirconia, hafnia, and yttria-stabilized-zirconia grain boundaries
    Behtash, Maziar
    Wong, Joseph
    Jiang, Sicong
    Luo, Jian
    Yang, Kesong
    JOURNAL OF THE EUROPEAN CERAMIC SOCIETY, 2019, 39 (13) : 3812 - 3820
12345