COMPUTATIONAL STUDY OF TETRAHEDRAL AL-SI AND OCTAHEDRAL AL-MG ORDERING IN PHENGITE
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dc.contributor.author | Palin E.J. | |
dc.contributor.author | Dove M.T. | |
dc.contributor.author | Redfern S.A.T. | |
dc.contributor.author | Saniz-Diaz C.I. | |
dc.contributor.author | Lee W.T. | |
dc.date.accessioned | 2022-02-13T04:46:05Z | |
dc.date.available | 2022-02-13T04:46:05Z | |
dc.date.issued | 2003 | |
dc.identifier | https://elibrary.ru/item.asp?id=5092808 | |
dc.identifier.citation | Physics and Chemistry of Minerals, 2003, 30, 5, 293-304 | |
dc.identifier.issn | 0342-1791 | |
dc.identifier.uri | https://repository.geologyscience.ru/handle/123456789/35253 | |
dc.description.abstract | As part of a wider study of the nature and origins of cation order-disorder in micas, a variety of computational techniques have been used to investigate the nature of tetrahedral and octahedral ordering in phengite, K2[6](Al3Mg)[4](Si7Al)O20(OH)4. Values of the atomic exchange interaction parameters Jn used to model the energies of order-disorder were calculated. Both tetrahedral Al-Si and octahedral Al-Mg ordering were studied and hence three types of interaction parameter were necessary: for T-T, O-O and T-O interactions (where T denotes tetrahedral sites and O denotes octahedral sites). Values for the T-T and O-O interactions were taken from results on other systems, whilst we calculated new values for the T-O interactions. We have demonstrated that modelling the octahedral and tetrahedral sheets alone and independently produces different results from modelling a whole T-O-T layer, hence justifying the inclusion of the T-O interactions. Simulations of a whole T-O-T layer of phengite indicated the presence of short-range order, but no long-range order was observed. | |
dc.subject | PHENGITE | |
dc.subject | CATION ORDERING | |
dc.subject | LAYER SILICATES | |
dc.subject | PHASE TRANSITIONS | |
dc.subject | MONTE CARLO SIMULATIONS | |
dc.title | COMPUTATIONAL STUDY OF TETRAHEDRAL AL-SI AND OCTAHEDRAL AL-MG ORDERING IN PHENGITE | |
dc.type | Статья |
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