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
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