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Atomistic computer simulation of oxygen ion conduction mechanisms in La2NiO4

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Atomistic computer simulation of oxygen ion conduction mechanisms in La2NiO4. / Cleave, A. R.; Kilner, J. A.; Skinner, S. J. et al.
In: Solid State Ionics, Vol. 179, No. 21-26, 15.09.2008, p. 823-826.

Research output: Contribution to Journal/MagazineJournal articlepeer-review

Harvard

Cleave, AR, Kilner, JA, Skinner, SJ, Murphy, ST & Grimes, RW 2008, 'Atomistic computer simulation of oxygen ion conduction mechanisms in La2NiO4', Solid State Ionics, vol. 179, no. 21-26, pp. 823-826. https://doi.org/10.1016/j.ssi.2008.04.013

APA

Cleave, A. R., Kilner, J. A., Skinner, S. J., Murphy, S. T., & Grimes, R. W. (2008). Atomistic computer simulation of oxygen ion conduction mechanisms in La2NiO4. Solid State Ionics, 179(21-26), 823-826. https://doi.org/10.1016/j.ssi.2008.04.013

Vancouver

Cleave AR, Kilner JA, Skinner SJ, Murphy ST, Grimes RW. Atomistic computer simulation of oxygen ion conduction mechanisms in La2NiO4. Solid State Ionics. 2008 Sept 15;179(21-26):823-826. doi: 10.1016/j.ssi.2008.04.013

Author

Cleave, A. R. ; Kilner, J. A. ; Skinner, S. J. et al. / Atomistic computer simulation of oxygen ion conduction mechanisms in La2NiO4. In: Solid State Ionics. 2008 ; Vol. 179, No. 21-26. pp. 823-826.

Bibtex

@article{15426118781a43b09dafbc8c2bebe2d5,
title = "Atomistic computer simulation of oxygen ion conduction mechanisms in La2NiO4",
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.",
keywords = "La2NiO4, K2NiF4, computer simulation, oxygen migration, TRANSPORT-PROPERTIES, DIFFUSION, CRYSTALS, OXIDES",
author = "Cleave, {A. R.} and Kilner, {J. A.} and Skinner, {S. J.} and Murphy, {S. T.} and Grimes, {R. W.}",
year = "2008",
month = sep,
day = "15",
doi = "10.1016/j.ssi.2008.04.013",
language = "English",
volume = "179",
pages = "823--826",
journal = "Solid State Ionics",
issn = "0167-2738",
publisher = "ELSEVIER SCIENCE BV",
number = "21-26",
note = "16th International Conference on Solid State Ionics ; Conference date: 01-07-2007 Through 06-07-2007",

}

RIS

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 -