Melting of a tetrahedral network model of silica

Literature Information

Publication Date 2009-09-25
DOI 10.1039/B913358E
Impact Factor 3.676
Authors

R. Cabriolu, M. G. Del Pópolo, P. Ballone


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Abstract

Thermal properties of an idealised tetrahedral network model of silica are investigated by Monte Carlo simulations. The interatomic potential consists of anharmonic stretching and bending terms, plus a short range repulsion. The model includes a bond interchange rule similar to the well known Wooten, Winer and Weaire (WWW) algorithm (see Phys. Rev. Lett., 1985, 54, 1392). Simulations reveal an apparent first order melting transition at T = 2200 K. The computed changes in the local coordination upon melting are consistent with experimental and ab initio data.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
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