Computer simulations of cations order-disorder in 2:1 dioctahedral phyllosilicates using cation-exchange potentials and monte carlo methods

Palin, Erika J. and Dove, Martin T. and Redfern, Simon A. T. and Ortega-Castro, Joaquín and Sainz-Díaz, Claro Ignacio and Hernández-Laguna, Alfonso (2014) Computer simulations of cations order-disorder in 2:1 dioctahedral phyllosilicates using cation-exchange potentials and monte carlo methods. International Journal of Quantum Chemistry, 114 (19). pp. 1257-1286. ISSN 00207608 DOI 10.1002/qua.24703

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Official URL: http://dx.doi.org/10.1002/qua.24703

Abstract

This article reviews the use of Monte Carlo methods with cation-exchange potentials and effective Hamiltonians, based on empirical potentials and quantum-mechanical calculations, for the study of cation ordering in phyllosilicates. The basic methodology is described, and the application of the methods is illustrated with a number of key example case studies. These include Al–Si ordering in muscovite, Al–Fe–Mg ordering (both binary and ternary compositions) in the octahedral illite/smectite sheet, examination of the ordering behavior of phengite, in which the octahedral sites are occupied by Al and Mg and the tetrahedral sites by Al and Si, and Al–Si ordering in the tetrahedral phyllosilicate sheet with variable Al:Si ratio. In several cases, complex ordering processes were found. The essential conclusion from this work is that computer simulation studies of this nature can be a valuable tool in ordering studies of many nanomaterials.

Item Type: Article
Uncontrolled Keywords: 2014AREP; IA68;
Subjects: 03 - Mineral Sciences
99 - Other
Divisions: 03 - Mineral Sciences
99 - Other
Journal or Publication Title: International Journal of Quantum Chemistry
Volume: 114
Page Range: pp. 1257-1286
Identification Number: 10.1002/qua.24703
Depositing User: Sarah Humbert
Date Deposited: 19 Sep 2014 17:10
Last Modified: 02 Nov 2014 00:14
URI: http://eprints.esc.cam.ac.uk/id/eprint/3129

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