Anisotropic oxygen diffusion in tetragonal La2NiO4+δ: molecular dynamics calculations
نویسندگان
چکیده
منابع مشابه
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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Copyright and Moral Rights for the articles on this site are retained by the individual authors and/or other copyright owners. For more information on Open Research Online's data policy on reuse of materials please consult the policies page. Molecular dynamics simulations, used in conjunction with a set of Born model potentials, have been employed to study oxygen transport in tetragonal La 2 Ni...
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We report on the mechanism and energy barrier for oxygen diffusion in tetragonal La2CoO4+d. The first principles-based calculations in the Density Functional Theory (DFT) formalism were performed to precisely describe the dominant migration paths for the interstitial oxygen atom in La2CoO4+d. Atomistic simulations using molecular dynamics (MD) were performed to quantify the temperature dependen...
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We report on the mechanism and energy barrier for oxygen diffusion in tetragonal La(2)CoO(4+δ). The first principles-based calculations in the Density Functional Theory (DFT) formalism were performed to precisely describe the dominant migration paths for the interstitial oxygen atom in La(2)CoO(4+δ). Atomistic simulations using molecular dynamics (MD) were performed to quantify the temperature ...
متن کاملMolecular 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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ژورنال
عنوان ژورنال: J. Mater. Chem.
سال: 2010
ISSN: 0959-9428,1364-5501
DOI: 10.1039/b917118e