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Atomistic computer simulation of oxygen ion conduction mechanisms in La2NiO4

Research output: Contribution to journalJournal article

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  • A. R. Cleave
  • J. A. Kilner
  • S. J. Skinner
  • S. T. Murphy
  • R. W. Grimes
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<mark>Journal publication date</mark>15/09/2008
<mark>Journal</mark>Solid State Ionics
Issue number21-26
Volume179
Number of pages4
Pages (from-to)823-826
Publication statusPublished
Original languageEnglish
Event16th International Conference on Solid State Ionics - Shanghai
Duration: 1/07/20076/07/2007

Conference

Conference16th International Conference on Solid State Ionics
CityShanghai
Period1/07/076/07/07

Abstract

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.