Abstract
Molecular dynamics simulations, used in conjunction with a set of Born model potentials, have been employed to study oxygen transport in tetragonal La2NiO4+δ. 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 La2NiO 4+δ.
Original language | English |
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Pages (from-to) | 266-270 |
Number of pages | 5 |
Journal | Journal of Materials Chemistry |
Volume | 20 |
Issue number | 2 |
DOIs | |
Publication status | Published - 14 Jan 2010 |
Externally published | Yes |
ASJC Scopus subject areas
- General Chemistry
- Materials Chemistry