Atomistic computer simulation of oxygen ion conduction mechanisms in La2NiO4

Cleave, A. R. and Kilner, J. A. and Skinner, S. J. and Murphy, S. T. and Grimes, R. W. (2008) Atomistic computer simulation of oxygen ion conduction mechanisms in La2NiO4. Solid State Ionics, 179 (21-26). pp. 823-826. ISSN 0167-2738

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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.

Item Type: Journal Article
Journal or Publication Title: Solid State Ionics
Uncontrolled Keywords: /dk/atira/pure/subjectarea/asjc/3100/3104
Departments: Faculty of Science and Technology > Engineering
ID Code: 125452
Deposited By: ep_importer_pure
Deposited On: 24 May 2018 12:40
Refereed?: Yes
Published?: Published
Last Modified: 11 Feb 2020 04:16

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