OCTAHEDRAL CATION ORDERING OF ILLITE AND SMECTITE. THEORETICAL EXCHANGE POTENTIAL DETERMINATION AND MONTE CARLO SIMULATIONS
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dc.contributor.author | Sainz-Diaz C.I. | |
dc.contributor.author | Hernández-Laguna A. | |
dc.contributor.author | Palin E.J. | |
dc.contributor.author | Dove M.T. | |
dc.date.accessioned | 2022-02-17T11:03:57Z | |
dc.date.available | 2022-02-17T11:03:57Z | |
dc.date.issued | 2003 | |
dc.identifier | https://elibrary.ru/item.asp?id=13836775 | |
dc.identifier.citation | Physics and Chemistry of Minerals, 2003, 30, 6, 382-392 | |
dc.identifier.issn | 0342-1791 | |
dc.identifier.uri | https://repository.geologyscience.ru/handle/123456789/35529 | |
dc.description.abstract | The distributions of Al3+/Mg2+ and Al3+/ Fe3+ were studied in the octahedral sheet of illites and smectites. Cation exchange interaction parameters J i , as first, second, third and fourth neighbours were calculated by means of empirical interatomic potentials. Several compositions with different interlayer cations and tetrahedral charge were studied in both Al/Mg and Al/Fe systems. The values of J i parameters were similar in all Al/Mg samples. From these J i values, a strong trend to form AlMg pairs was observed in the Al/Mg system. In the Al/Fe system, the values of J i are very small, indicating no preference for Al/Fe mixing. From these J i parameters, Monte Carlo simulations of octahedral cation ordering were performed. In the Al/Mg system, an order/disorder phase transition was observed obtaining a fully ordered distribution without presence of an MgMg pair, according to experimental data. Similar phase transitions were observed for the octahedral compositions Al/Mg 1/1 and 3/1. In the Al/Fe system an order/disorder phase transition was also detected but at very low temperature for illite and smectite. Complete Al/Fe mixing is observed in the most stable ordered distribution. This is consistent with experimental results for synthetic Fe/Al smectites. | |
dc.subject | Cation ordering | |
dc.subject | Illite | |
dc.subject | Smectite | |
dc.subject | Monte Carlo simulations | |
dc.title | OCTAHEDRAL CATION ORDERING OF ILLITE AND SMECTITE. THEORETICAL EXCHANGE POTENTIAL DETERMINATION AND MONTE CARLO SIMULATIONS | |
dc.type | Статья |
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