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.
Miceli, G., Ceriotti, M., Angioletti Uberti, S., Bernasconi, M., Parrinello, M. (2011). First-Principles Study of the High-Temperature Phase of Li2NH. JOURNAL OF PHYSICAL CHEMISTRY. C, 115(14), 7076-7080 [10.1021/jp200076p].
First-Principles Study of the High-Temperature Phase of Li2NH
MICELI, GIACOMO FRANCESCO LEONARDO;BERNASCONI, MARCO;
2011
Abstract
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.
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