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Research output: Contribution to Journal/Magazine › Journal article › peer-review
Research output: Contribution to Journal/Magazine › Journal article › peer-review
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TY - JOUR
T1 - Atomistic computer simulation of oxygen ion conduction mechanisms in La2NiO4
AU - Cleave, A. R.
AU - Kilner, J. A.
AU - Skinner, S. J.
AU - Murphy, S. T.
AU - Grimes, R. W.
PY - 2008/9/15
Y1 - 2008/9/15
N2 - 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.
AB - 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.
KW - La2NiO4
KW - K2NiF4
KW - computer simulation
KW - oxygen migration
KW - TRANSPORT-PROPERTIES
KW - DIFFUSION
KW - CRYSTALS
KW - OXIDES
U2 - 10.1016/j.ssi.2008.04.013
DO - 10.1016/j.ssi.2008.04.013
M3 - Journal article
VL - 179
SP - 823
EP - 826
JO - Solid State Ionics
JF - Solid State Ionics
SN - 0167-2738
IS - 21-26
T2 - 16th International Conference on Solid State Ionics
Y2 - 1 July 2007 through 6 July 2007
ER -