Anisotropic oxygen diffusion in tetragonal La2NiO 4+δ: Molecular dynamics calculations

Alexander Chroneos; David Parfitt; John A. Kilner; Robin W. Grimes

doi:10.1039/b917118e

Anisotropic oxygen diffusion in tetragonal La₂NiO _4+δ: Molecular dynamics calculations

Alexander Chroneos, David Parfitt, John A. Kilner, Robin W. Grimes

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178 Citations (Scopus)

Abstract

Molecular dynamics simulations, used in conjunction with a set of Born model potentials, have been employed to study oxygen transport in tetragonal La₂NiO_4+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 La₂NiO _4+δ.

Original language	English
Pages (from-to)	266-270
Number of pages	5
Journal	Journal of Materials Chemistry
Volume	20
Issue number	2
DOIs	https://doi.org/10.1039/b917118e
Publication status	Published - 14 Jan 2010
Externally published	Yes

ASJC Scopus subject areas

Chemistry(all)
Materials Chemistry

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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 La2NiO 4+δ.",

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AU - Chroneos, Alexander

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AU - Kilner, John A.

AU - Grimes, Robin W.

PY - 2010/1/14

Y1 - 2010/1/14

N2 - 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 La2NiO 4+δ.

AB - 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 La2NiO 4+δ.

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M3 - Article

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JF - Journal of Materials Chemistry

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Anisotropic oxygen diffusion in tetragonal La₂NiO _4+δ: Molecular dynamics calculations

Abstract

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