Atomistic computer simulation of oxygen ion conduction mechanisms in La2NiO4

被引：62

作者：

Cleave, A. R. ^{[1
]}

Kilner, J. A. ^{[1
]}

Skinner, S. J. ^{[1
]}

Murphy, S. T. ^{[1
]}

Grimes, R. W. ^{[1
]}

机构：

[1] Univ London Imperial Coll Sci Technol & Med, Dept Mat, London SW7 2AZ, England

来源：

SOLID STATE IONICS | 2008年 / 179卷 / 21-26期

基金：

英国自然环境研究理事会;

关键词：

La2NiO4; K2NiF4; computer simulation; oxygen migration;

D O I：

10.1016/j.ssi.2008.04.013

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：

Atomistic computer simulation has been used to predict the most energetically favourable migration pathways for oxygen ion transport in tetragonal La2NiO4. Both interstitial and vacancy mechanisms have been investigated. All of the vacancy mechanisms studied exhibited lower activation energies than the interstitial process. The lowest energy process allowed migration in the a-b plane with an activation energy of 0.35 eV, migration along the c-axis was predicted to have an activation energy of 0.77 eV and interstitial migration in the a-b plane was found to have an energy barrier of 0.86 eV (in agreement with available experimental data). (C) 2008 Elsevier B.V. All rights reserved.

引用

页码：823 / 826

页数：4

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