Final published version
Research output: Contribution to Journal/Magazine › Journal article › peer-review
| <mark>Journal publication date</mark> | 15/09/2008 |
|---|---|
| <mark>Journal</mark> | Solid State Ionics |
| Issue number | 21-26 |
| Volume | 179 |
| Number of pages | 4 |
| Pages (from-to) | 823-826 |
| Publication Status | Published |
| <mark>Original language</mark> | English |
| Event | 16th International Conference on Solid State Ionics - Shanghai Duration: 1/07/2007 → 6/07/2007 |
| Conference | 16th International Conference on Solid State Ionics |
|---|---|
| City | Shanghai |
| Period | 1/07/07 → 6/07/07 |
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.