First-Principles Study of the High-Temperature Phase of Li

On the basis of ab initio molecular dynamics simulations, we propose that the Fm3̄m symmetry of the high-temperature (above 356 K) phase of Li 2NH results from dynamical disorder due to fast diffusion of Li interstitials and a slower diffusion of Li vacancies. Still, most of the NH groups point tetrahedrally toward the nearest Li vacancy in a geometry reminiscent of the low-temperature Fd3̄m phase. Li diffusion appears at high temperature due to breaking of the tetrahedral clusters of Li interstitials present in our model of the low-temperature Fd3̄m phase. © 2011 American Chemical Society.


Published in:
The Journal of Physical Chemistry C, 115, 14, 7076-7080
Year:
2011
ISSN:
1932-7455
Laboratories:




 Record created 2013-07-25, last modified 2018-01-28


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