ORIGINAL PAPER

Physics and Chemistry of Minerals

, Volume 28, Issue 2, pp 130-141

Modeling of dioctahedral 2:1 phyllosilicates by means of transferable empirical potentials

  • C. I. Sainz-DiazAffiliated withEstacion Experimental del Zaidin (CSIC), C/ Profesor Albareda, 1. 18008-Granada, Spain Fax: +34 958 129600 e-mail: sainz@eez.csic.es
  • , A. Hernández-LagunaAffiliated withEstacion Experimental del Zaidin (CSIC), C/ Profesor Albareda, 1. 18008-Granada, Spain Fax: +34 958 129600 e-mail: sainz@eez.csic.es
  • , M. T. DoveAffiliated withDepartment of Earth Sciences, University of Cambridge, Downing Street, Cambridge CB2 3EQ, UK

Rent the article at a discount

Rent now

* Final gross prices may vary according to local VAT.

Get Access

Abstract

 Dioctahedral 2:1 phyllosilicates with different interlayer charge have been studied theoretically by using transferable empirical interatomic potentials. The crystal structures of pyrophyllite, muscovite, margarite, beidellite, montmorillonite, and different smectites and illites have been simulated. The interatomic potentials were able to reproduce the experimental structure of phyllosilicates with high, medium and low interlayer charge. The calculated structures are in agreement with experiment for the main structural features of the crystal lattice. The effect of the cation substitution in the octahedral and tetrahedral sheets on the structural features has been also studied. Good linear relationships have been found, and the calculated effects are consistent with experimental results. Some unknown structural features of the crystal structures of clays are predicted in this work.

Key words Dioctahedral 2:1 phyllosilicates Pyrophyllite Mica Smectite/illite Theoretical study Crystal structure Cation substitution effect