A molecular dynamics study of ZrO2-SiO2 glasses

Damodaran, K. V. ; Nagarajan, V. S. ; Rao, K. J. (1990) A molecular dynamics study of ZrO2-SiO2 glasses Journal of Non-Crystalline Solids, 124 (2-3). pp. 233-241. ISSN 0022-3093

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Official URL: http://www.sciencedirect.com/science/article/pii/0...

Related URL: http://dx.doi.org/10.1016/0022-3093(90)90268-Q


Molecular dynamics simulation of amorphous ZrO2-SiO2 containing 10, 30 and 50 mol% of ZrO2 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 [SiO4/2] tetrahedra at high ZrO2 concentrations while at low concentrations thet are predominantly in corner-sharing geometry. Features suggesting the formation of zircon type structures have been observed in 50ZrO2-50SiO2. These conclusions are supported by mean square displacement data as well.

Item Type:Article
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ID Code:91184
Deposited On:17 May 2012 04:16
Last Modified:17 May 2012 04:16

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