| Citation |
Cleave, A.R, Kilner, J.A, Skinner, S.J, Murphy, S.T. and Grimes, R.W. Atomistic computer simulation of oxygen ion conduction mechanisms La2NiO4. 2008. https://doi.org/10.1016/j.ssi.2008.04.013. Cite this using DataCite |
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| Author(s) |
Cleave, A.R, Kilner, J.A, Skinner, S.J, Murphy, S.T. and Grimes, R.W. |
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| Opus Title |
Solid State Ionics |
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| Pages |
823-826 |
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| Volume |
179 |
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| DOI |
https://doi.org/10.1016/j.ssi.2008.04.013 |
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| 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 theabplane with an activation energy of 0.35eV, migration along thec-axis was predicted to have an activation energy of 0.77eV and interstitial migration in theabplane was found to have an energy barrier of 0.86eV (in agreement with available experimental data). |
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UKERC Publications 
