Static disorder and structural correlations in the low temperature phase of lithium imide
Based on ab-initio molecular dynamics simulations, we investigate the low temperature crystal structure of Li2NH which in spite of its great interest as H-storage material is still matter of debate. The dynamical simulations reveal a precise correlation in the fractional occupation of Li sites which...
| Главные авторы: | , , , |
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| Формат: | Journal article |
| Язык: | English |
| Опубликовано: |
2010
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| _version_ | 1826269675572428800 |
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| author | Miceli, G Ceriotti, M Bernasconi, M Parrinello, M |
| author_facet | Miceli, G Ceriotti, M Bernasconi, M Parrinello, M |
| author_sort | Miceli, G |
| collection | OXFORD |
| description | Based on ab-initio molecular dynamics simulations, we investigate the low temperature crystal structure of Li2NH which in spite of its great interest as H-storage material is still matter of debate. The dynamical simulations reveal a precise correlation in the fractional occupation of Li sites which leads average atomic positions in excellent agreement with diffraction data and solves inconsistencies of previous proposals. |
| first_indexed | 2024-03-06T21:28:49Z |
| format | Journal article |
| id | oxford-uuid:43f95261-e438-4c2e-9ae4-99296f831d85 |
| institution | University of Oxford |
| language | English |
| last_indexed | 2024-03-06T21:28:49Z |
| publishDate | 2010 |
| record_format | dspace |
| spelling | oxford-uuid:43f95261-e438-4c2e-9ae4-99296f831d852022-03-26T14:58:53ZStatic disorder and structural correlations in the low temperature phase of lithium imideJournal articlehttp://purl.org/coar/resource_type/c_dcae04bcuuid:43f95261-e438-4c2e-9ae4-99296f831d85EnglishSymplectic Elements at Oxford2010Miceli, GCeriotti, MBernasconi, MParrinello, MBased on ab-initio molecular dynamics simulations, we investigate the low temperature crystal structure of Li2NH which in spite of its great interest as H-storage material is still matter of debate. The dynamical simulations reveal a precise correlation in the fractional occupation of Li sites which leads average atomic positions in excellent agreement with diffraction data and solves inconsistencies of previous proposals. |
| spellingShingle | Miceli, G Ceriotti, M Bernasconi, M Parrinello, M Static disorder and structural correlations in the low temperature phase of lithium imide |
| title | Static disorder and structural correlations in the low temperature phase
of lithium imide |
| title_full | Static disorder and structural correlations in the low temperature phase
of lithium imide |
| title_fullStr | Static disorder and structural correlations in the low temperature phase
of lithium imide |
| title_full_unstemmed | Static disorder and structural correlations in the low temperature phase
of lithium imide |
| title_short | Static disorder and structural correlations in the low temperature phase
of lithium imide |
| title_sort | static disorder and structural correlations in the low temperature phase of lithium imide |
| work_keys_str_mv | AT micelig staticdisorderandstructuralcorrelationsinthelowtemperaturephaseoflithiumimide AT ceriottim staticdisorderandstructuralcorrelationsinthelowtemperaturephaseoflithiumimide AT bernasconim staticdisorderandstructuralcorrelationsinthelowtemperaturephaseoflithiumimide AT parrinellom staticdisorderandstructuralcorrelationsinthelowtemperaturephaseoflithiumimide |