A computational study of the effect of Li-K solid solutions on the structures and stabilities of layered silicate materials - an application of the use of Condor pools in molecular simulation

Du, Z. and de Leeuw, N. H. and Grau-Crespo, R. and Wilson, P. B. and Brodholt, J. P. and Calleja, M. and Dove, M. T. (2005) A computational study of the effect of Li-K solid solutions on the structures and stabilities of layered silicate materials - an application of the use of Condor pools in molecular simulation. Molecular Simulation, 31. pp. 339-347. DOI 10.1080/08927020500067013

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Abstract

Computer modelling techniques were used to investigate the structures and stabilities of Li-K solid solutions of three different disilicate structures, employing a newly developed program based on symmetry arguments to identify identical configurations and hence eliminate unnecessary duplication of calculations. Even so, the large number of calculations needed to sample the complete set of configurations of a wide range of solid solutions necessitated the use of an extensive Condor pool of PC clusters, which afforded the necessary computing resources for this study. The results of our calculations show that in the wide range of Li-K solid solutions investigated, the mixed-cationic KLiSi2O5 material retains its original structure when the composition was varied, where six-membered rings of silica tetrahedra are linked to form continuous channels throughout the structure. The channel positions are found to be preferentially occupied by the potassium ions rather than by the smaller lithium ions. The original framework of the experimental K 2Si2O5 structure, containing 14-membered rings of silica tetrahedra, similarly remains intact with the introduction of smaller lithium atoms into the bigger potassium lattice sites. However, the replacement of potassium ions for lithium ions in the Li2Si2O 5 material causes significant distortions of the original structure, which loses its symmetry, although the ring structure remains. 2005 Taylor & Francis Group Ltd.

Item Type: Article
Uncontrolled Keywords: 2005 AREP 2005 P IA48
Subjects: 03 - Mineral Sciences
Divisions: 03 - Mineral Sciences
Journal or Publication Title: Molecular Simulation
Volume: 31
Page Range: pp. 339-347
Identification Number: 10.1080/08927020500067013
Depositing User: Sarah Humbert
Date Deposited: 17 May 2011 10:43
Last Modified: 23 Jul 2013 09:58
URI: http://eprints.esc.cam.ac.uk/id/eprint/1631

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