科研之友
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摘要
On the basis of ab initio molecular dynamics simulations, we propose that the Fm (3) over barm symmetry of the high-temperature (above 356 K) phase of Li2NH 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 Fd (3) over barm 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 Fd (3) over barm phase.
- 出版日期2011-4-14
