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A Molecular Dynamics Study of Atomic Correlations in Glassy BzS3t

Balasubramanian, S and Rao, KJ (1994) A Molecular Dynamics Study of Atomic Correlations in Glassy BzS3t. In: Journal of Physical Chemistry, 98 (37). 9216 -9221.

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Official URL: http://pubs.acs.org/doi/abs/10.1021/j100088a021


Glassy B&, the parent compound of the superionic conductor LiI-Li&B& has been studied by the molecular dynamics technique using a new potential model. The results suggest that the glass is made up of local units of four-membered B2S2 rings bridged by sulfur atoms, leading to a chainlike structure. Various pair correlation functions have been analyzed, and the B2Sz rings have been found to be planar. The calculated neutron structure factor shows a peak at 1.4 A-' which has been attributed to B-B correlations at 5.6 A. The glass transition temperature of the simulated system has been calculated to be around 800 K.

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
Depositing User: Ms V Mangala
Date Deposited: 03 Jun 2011 06:38
Last Modified: 03 Jun 2011 06:38
URI: http://eprints.iisc.ac.in/id/eprint/36123

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