First-principles study of the high-temperature phase of Li2NH
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 tetr...
| Main Authors: | , , , , |
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| 格式: | Journal article |
| 語言: | English |
| 出版: |
2011
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| 總結: | 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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