Computational study of tetrahedral Al-Si and octahedral Al-Mg ordering in phengite
作者： Erika Palin , Martin Dove , Simon Redfern , C.I. Sainz-Díaz , M. Warren
DOI: 10.1007/S00269-003-0305-7
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摘要: As part of a wider study the nature and origins cation order-disorder in micas, variety computational techniques have been used to investigate tetrahedral octahedral ordering phengite, K2 (6) (Al3Mg) (4) (Si7Al)O20(OH)4. Values atomic exchange interaction parameters Jn model energies were calculated. Both Al-Si Al-Mg studied hence three types pa- rameter necessary: for T-T, O-O T-O inter- actions (where T denotes sites O sites). T-T interac- tions taken from results on other systems, whilst we calculated new values interactions. We demonstrated that modelling tetra- hedral sheets alone independently produces different whole T-O-T layer, justifying inclusion Simu- lations layer phengite indicated presence short-range order, but no long-range order was observed.
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