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- W2007110511 abstract "Molecular dynamics simulations, used in conjunction with a set of Born model potentials, have been employed to study oxygen transport in tetragonal La2NiO4+δ. 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+δ." @default.
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- W2007110511 date "2010-01-01" @default.
- W2007110511 modified "2023-10-05" @default.
- W2007110511 title "Anisotropic oxygen diffusion in tetragonal La<sub>2</sub>NiO<sub>4+δ</sub>: molecular dynamics calculations" @default.
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- W2007110511 doi "https://doi.org/10.1039/b917118e" @default.
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