Journal
JOURNAL OF MATERIALS CHEMISTRY
Volume 20, Issue 2, Pages 266-270Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/b917118e
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Funding
- NERC TSEC [NE/C513169/1]
- EPSRC [EP/F009720/1] Funding Source: UKRI
- Engineering and Physical Sciences Research Council [EP/F009720/1] Funding Source: researchfish
- Natural Environment Research Council [NE/C513169/1] Funding Source: researchfish
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Molecular dynamics simulations, used in conjunction with a set of Born model potentials, have been employed to study oxygen transport in tetragonal La2NiO4+delta. We predict an interstitialcy mechanism with an activation energy of migration of 0.51 eV in the temperature range 800-1100 K. The simulations are consistent with the most recent experiments. The prevalence of oxygen diffusion in the a-b plane accounts for the anisotropy observed in measurements of diffusivity in tetragonal La2NiO4+delta.
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