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
  • [41] Diffusion coefficients of nitric oxide in water: A molecular dynamics study
    Pokharel, Sunil
    Pantha, Nurapati
    Adhikari, N. P.
    INTERNATIONAL JOURNAL OF MODERN PHYSICS B, 2016, 30 (27):
  • [42] Diffusion along non-equilibrium grain boundaries: Investigation by a radiotracer technique
    Kornelyuk, LG
    Lozovoi, AY
    Razumovskii, IM
    DEFECT AND DIFFUSION FORUM, 1997, 143 : 1481 - 1486
  • [43] Modeling of Oxygen Diffusion Along Grain Boundaries in a Nickel-Based Superalloy
    Zhao, L. G.
    JOURNAL OF ENGINEERING MATERIALS AND TECHNOLOGY-TRANSACTIONS OF THE ASME, 2011, 133 (03):
  • [44] Molecular dynamics study of hydroxide ion diffusion in polymer electrolytes
    Kim, Young C.
    Chaloux, Brian L.
    Rolison, Debra R.
    Johannes, Michelle D.
    Sassin, Megan B.
    ELECTROCHEMISTRY COMMUNICATIONS, 2022, 140
  • [45] Molecular dynamics study of thermal transport across grain boundaries in silicon carbide nanorod
    Wang, Hao
    Zhang, Wei
    Wang, Chengbin
    Ma, Jiawen
    Huai, Ping
    MATERIALS RESEARCH EXPRESS, 2016, 3 (03):
  • [46] Molecular dynamics study of the role of symmetric tilt grain boundaries on the helium distribution in nickel
    Torres, E.
    Pencer, J.
    JOURNAL OF NUCLEAR MATERIALS, 2018, 502 : 86 - 94
  • [47] The role of symmetric tilt grain boundaries on the precipitation of hydrides in zirconium: A molecular dynamics study
    Torres, E.
    Gabriel, J.
    Kaloni, T.
    JOURNAL OF NUCLEAR MATERIALS, 2024, 601
  • [48] Ultrafast water diffusion along the interface between oxidized and pristine regions in graphene oxide: Reactive molecular dynamics study
    Zelenina, Anastasia
    Skorb, Ekaterina, V
    Andreeva, Daria, V
    Orekhov, Nikita
    COMPUTATIONAL MATERIALS SCIENCE, 2025, 247
  • [49] Molecular dynamics study on the atomic mechanisms of coupling motion of [001] symmetric tilt grain boundaries in copper bicrystal
    Zhang, Liang
    Lu, Cheng
    Michel, Guillaume
    Tieu, Kiet
    Cheng, Kuiyu
    MATERIALS RESEARCH EXPRESS, 2014, 1 (01):
  • [50] Molecular dynamics simulations of point defects in plutonium grain boundaries
    Ao Bing-Yun
    Xia Ji-Xing
    Chen Pi-Heng
    Hu Wang-Yu
    Wang Xiao-Lin
    CHINESE PHYSICS B, 2012, 21 (02)
12345