Interstitialcy diffusion of oxygen in tetragonal La2CoO4+δ
نویسندگان
چکیده
منابع مشابه
Interstitialcy diffusion of oxygen in tetragonal La2CoO4+d
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...
متن کاملInterstitialcy diffusion of oxygen in tetragonal La2CoO(4+δ).
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 ...
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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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Theoretical prediction of self-diffusion in a metal oxide in a wide range of thermodynamic conditions has been a long-standing challenge. Here, we establish that combining the formation free energies and migration barriers of all charged oxygen defects as calculated by density functional theory, within the random-walk diffusion theory framework, is a viable approach to predicting oxygen self-di...
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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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ژورنال
عنوان ژورنال: Phys. Chem. Chem. Phys.
سال: 2011
ISSN: 1463-9076,1463-9084
DOI: 10.1039/c0cp01603a