Molecular dynamics study of oxygen diffusion in Pr2NiO4+δ
نویسندگان
چکیده
منابع مشابه
Molecular dynamics study of oxygen diffusion in Pr2NiO4+d
Oxygen transport in tetragonal Pr2NiO4+d has been investigated using molecular dynamics simulations in conjunction with a set of Born model potentials. Oxygen diffusion in Pr2NiO4+d 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...
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Anisotropic oxygen diffusion in tetragonal La2NiO4+d: molecular dynamics calculations
Molecular dynamics simulations, used in conjunction with a set of Born model potentials, have been employed to study oxygen transport in tetragonal La2NiO4+d. 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 p...
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ژورنال
عنوان ژورنال: Physical Chemistry Chemical Physics
سال: 2010
ISSN: 1463-9076,1463-9084
DOI: 10.1039/c001809k