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Molecular dynamics Investigation of structure and transport in the K2O-2SiO2 system using a partial charge based model potential

Balasubramanian, S and Rao, KJ (1994) Molecular dynamics Investigation of structure and transport in the K2O-2SiO2 system using a partial charge based model potential. In: Journal of Physical Chemistry, 98 (42). 10871-10880 .

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Official URL: http://pubs.acs.org/doi/abs/10.1021/j100093a031

Abstract

Potassium disilicate glass and melt have been investigated by using anew partial charge based potential model in which nonbridging oxygens are differentiated from bridging oxygens by their charges. The model reproduces the structural data pertaining to the coordination polyhedra around potassium and the various bond angle distributions excellently. The dynamics of the glass has been studied by using space and time correlation functions. It is found that K ions migrate by a diffusive mechanism in the melt and by hops below the glass transition temperature. They are also found to migrate largely through nonbridging oxygen-rich sites in the silicate matrix, thus providing support to the predictions of the modified random network model.

Item Type: Journal Article
Additional Information: Copyright of this article belongs to American chemical society.
Department/Centre: Division of Chemical Sciences > Solid State & Structural Chemistry Unit
Date Deposited: 11 Apr 2011 13:14
Last Modified: 11 Apr 2011 13:14
URI: http://eprints.iisc.ernet.in/id/eprint/36651

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