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A molecular dynamics study of $ZrO_2-SiO_2$ system

Damodaran, KV and Nagarajan, VS and Rao, KJ (1990) A molecular dynamics study of $ZrO_2-SiO_2$ system. In: Journal of Non-Crystalline Solids, 124 (2-3). pp. 233-241.

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Molecular dynamics simulation of amorphous $ZrO_2-SiO_2$ containing 10, 30 and 50 mol% of $ZrO_2$ has been performed using Born-Mayer-Huggins pair potentials. Various pair distribution functions are presented and discussed. These results reveal an inherent tendency of the $Zr$ atoms towards clustering, even at low concentrations. Also the oxygen environment of $Zr$ suggests edge sharing of $[SiO_{4/2}]$ tetrahedra at high $ZrO_2$ concentrations while at low concentrations they are predominantly in corner-sharing geometry. Features suggesting the formation of zircon type structures have been observed in $50ZrO_2-50SiO_2$. These conclusions are supported by mean square displacement data as well.

Item Type: Journal Article
Publication: Journal of Non-Crystalline Solids
Publisher: Elsevier Science
Additional Information: Copyright of this article belongs to the Elsevier Science.
Department/Centre: Division of Chemical Sciences > Solid State & Structural Chemistry Unit
Date Deposited: 13 Feb 2008
Last Modified: 19 Sep 2010 04:39
URI: http://eprints.iisc.ac.in/id/eprint/11980

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