Li+ ion motion in quartz and beta-eucryptite studied by dielectric spectroscopy and atomistic simulations
Li+ motion in quartz and β-eucryptite (LiAlSiCO 4) is investigated by dielectric spectroscopy and classical simulations. Simulations are performed using a combination of traditional energy-minimization (using the GULP code) and a mechanical approach derived from Rigid Unit modelling, implemented in...
| Main Authors: | , , |
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| Format: | Journal article |
| Language: | English |
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2004
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| _version_ | 1797066470025330688 |
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| author | Sartbaeva, A Wells, SA Redfern, S |
| author_facet | Sartbaeva, A Wells, SA Redfern, S |
| author_sort | Sartbaeva, A |
| collection | OXFORD |
| description | Li+ motion in quartz and β-eucryptite (LiAlSiCO 4) is investigated by dielectric spectroscopy and classical simulations. Simulations are performed using a combination of traditional energy-minimization (using the GULP code) and a mechanical approach derived from Rigid Unit modelling, implemented in the GASP code. Comparison of the simulation approaches shows that geometrical modelling of cooperative framework motions can be combined with electrostatic and Buckingham interactions to give meaningful results for motion of interstitial ions in quartz frameworks. The experimental results can be accounted for on the basis of Li+ motion in the presence of Al substitutional defects. |
| first_indexed | 2024-03-06T21:42:32Z |
| format | Journal article |
| id | oxford-uuid:486d963e-0fe6-4774-b4c4-79662d486079 |
| institution | University of Oxford |
| language | English |
| last_indexed | 2024-03-06T21:42:32Z |
| publishDate | 2004 |
| record_format | dspace |
| spelling | oxford-uuid:486d963e-0fe6-4774-b4c4-79662d4860792022-03-26T15:25:44ZLi+ ion motion in quartz and beta-eucryptite studied by dielectric spectroscopy and atomistic simulationsJournal articlehttp://purl.org/coar/resource_type/c_dcae04bcuuid:486d963e-0fe6-4774-b4c4-79662d486079EnglishSymplectic Elements at Oxford2004Sartbaeva, AWells, SARedfern, SLi+ motion in quartz and β-eucryptite (LiAlSiCO 4) is investigated by dielectric spectroscopy and classical simulations. Simulations are performed using a combination of traditional energy-minimization (using the GULP code) and a mechanical approach derived from Rigid Unit modelling, implemented in the GASP code. Comparison of the simulation approaches shows that geometrical modelling of cooperative framework motions can be combined with electrostatic and Buckingham interactions to give meaningful results for motion of interstitial ions in quartz frameworks. The experimental results can be accounted for on the basis of Li+ motion in the presence of Al substitutional defects. |
| spellingShingle | Sartbaeva, A Wells, SA Redfern, S Li+ ion motion in quartz and beta-eucryptite studied by dielectric spectroscopy and atomistic simulations |
| title | Li+ ion motion in quartz and beta-eucryptite studied by dielectric spectroscopy and atomistic simulations |
| title_full | Li+ ion motion in quartz and beta-eucryptite studied by dielectric spectroscopy and atomistic simulations |
| title_fullStr | Li+ ion motion in quartz and beta-eucryptite studied by dielectric spectroscopy and atomistic simulations |
| title_full_unstemmed | Li+ ion motion in quartz and beta-eucryptite studied by dielectric spectroscopy and atomistic simulations |
| title_short | Li+ ion motion in quartz and beta-eucryptite studied by dielectric spectroscopy and atomistic simulations |
| title_sort | li ion motion in quartz and beta eucryptite studied by dielectric spectroscopy and atomistic simulations |
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