Anisotropic oxygen diffusion in tetragonal La2NiO4+d: molecular dynamics calculations
نویسندگان
چکیده
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 plane accounts for the anisotropy observed in measurements of diffusivity in tetragonal La2NiO4+d.
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Anisotropic oxygen diffusion in tetragonal La¡sub¿2¡/sub¿NiO¡sub¿4+¡/sub¿: molecular dynamics calculations
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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