Molecular dynamics study of oxygen diffusion in Pr2NiO4+δ

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

doi:10.1039/c001809k

Molecular dynamics study of oxygen diffusion in Pr₂NiO_4+δ

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

Imperial College London

Research output: Contribution to journal › Article › peer-review

101 Citations (Scopus)

Abstract

Oxygen transport in tetragonal Pr₂NiO_4+δ has been investigated using molecular dynamics simulations in conjunction with a set of Born model potentials. Oxygen diffusion in Pr₂NiO_4+δ is highly anisotropic, occurring almost entirely via an interstitialcy mechanism in the a-b plane. The calculated oxygen diffusivity has a weak dependence upon the concentration of oxygen interstitials, in agreement with experimental observations. In the temperature range 800-1500 K, the activation energy for migration varied between 0.49 and 0.64 eV depending upon the degree of hyperstoichiometry. The present results are compared to previous work on oxygen self-diffusion in related K₂NiF₄ structure materials.

Original language	English
Pages (from-to)	6834-6836
Number of pages	3
Journal	Physical Chemistry Chemical Physics
Volume	12
Issue number	25
DOIs	https://doi.org/10.1039/c001809k
Publication status	Published - 7 Jul 2010
Externally published	Yes

ASJC Scopus subject areas

Physics and Astronomy(all)
Physical and Theoretical Chemistry

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10.1039/c001809k

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abstract = "Oxygen transport in tetragonal Pr2NiO4+δ has been investigated using molecular dynamics simulations in conjunction with a set of Born model potentials. Oxygen diffusion in Pr2NiO4+δ is highly anisotropic, occurring almost entirely via an interstitialcy mechanism in the a-b plane. The calculated oxygen diffusivity has a weak dependence upon the concentration of oxygen interstitials, in agreement with experimental observations. In the temperature range 800-1500 K, the activation energy for migration varied between 0.49 and 0.64 eV depending upon the degree of hyperstoichiometry. The present results are compared to previous work on oxygen self-diffusion in related K2NiF4 structure materials.",

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AU - Parfitt, David

AU - Chroneos, Alexander

AU - Kilner, John A.

AU - Grimes, Robin W.

PY - 2010/7/7

Y1 - 2010/7/7

N2 - Oxygen transport in tetragonal Pr2NiO4+δ has been investigated using molecular dynamics simulations in conjunction with a set of Born model potentials. Oxygen diffusion in Pr2NiO4+δ is highly anisotropic, occurring almost entirely via an interstitialcy mechanism in the a-b plane. The calculated oxygen diffusivity has a weak dependence upon the concentration of oxygen interstitials, in agreement with experimental observations. In the temperature range 800-1500 K, the activation energy for migration varied between 0.49 and 0.64 eV depending upon the degree of hyperstoichiometry. The present results are compared to previous work on oxygen self-diffusion in related K2NiF4 structure materials.

AB - Oxygen transport in tetragonal Pr2NiO4+δ has been investigated using molecular dynamics simulations in conjunction with a set of Born model potentials. Oxygen diffusion in Pr2NiO4+δ is highly anisotropic, occurring almost entirely via an interstitialcy mechanism in the a-b plane. The calculated oxygen diffusivity has a weak dependence upon the concentration of oxygen interstitials, in agreement with experimental observations. In the temperature range 800-1500 K, the activation energy for migration varied between 0.49 and 0.64 eV depending upon the degree of hyperstoichiometry. The present results are compared to previous work on oxygen self-diffusion in related K2NiF4 structure materials.

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Molecular dynamics study of oxygen diffusion in Pr₂NiO_4+δ

Abstract

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