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...
| Váldodahkkit: | , , , , |
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| Materiálatiipa: | Journal article |
| Giella: | English |
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2011
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| _version_ | 1826298203250622464 |
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| author | Miceli, G Ceriotti, M Angioletti-Uberti, S Bernasconi, M Parrinello, M |
| author_facet | Miceli, G Ceriotti, M Angioletti-Uberti, S Bernasconi, M Parrinello, M |
| author_sort | Miceli, G |
| collection | OXFORD |
| description | 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. |
| first_indexed | 2024-03-07T04:43:17Z |
| format | Journal article |
| id | oxford-uuid:d2612aec-59d5-4ea2-9bd0-0b07b4ab4abd |
| institution | University of Oxford |
| language | English |
| last_indexed | 2024-03-07T04:43:17Z |
| publishDate | 2011 |
| record_format | dspace |
| spelling | oxford-uuid:d2612aec-59d5-4ea2-9bd0-0b07b4ab4abd2022-03-27T08:03:27ZFirst-principles study of the high-temperature phase of Li2NHJournal articlehttp://purl.org/coar/resource_type/c_dcae04bcuuid:d2612aec-59d5-4ea2-9bd0-0b07b4ab4abdEnglishSymplectic Elements at Oxford2011Miceli, GCeriotti, MAngioletti-Uberti, SBernasconi, MParrinello, MOn 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. |
| spellingShingle | Miceli, G Ceriotti, M Angioletti-Uberti, S Bernasconi, M Parrinello, M First-principles study of the high-temperature phase of Li2NH |
| title | First-principles study of the high-temperature phase of Li2NH |
| title_full | First-principles study of the high-temperature phase of Li2NH |
| title_fullStr | First-principles study of the high-temperature phase of Li2NH |
| title_full_unstemmed | First-principles study of the high-temperature phase of Li2NH |
| title_short | First-principles study of the high-temperature phase of Li2NH |
| title_sort | first principles study of the high temperature phase of li2nh |
| work_keys_str_mv | AT micelig firstprinciplesstudyofthehightemperaturephaseofli2nh AT ceriottim firstprinciplesstudyofthehightemperaturephaseofli2nh AT angiolettiubertis firstprinciplesstudyofthehightemperaturephaseofli2nh AT bernasconim firstprinciplesstudyofthehightemperaturephaseofli2nh AT parrinellom firstprinciplesstudyofthehightemperaturephaseofli2nh |