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A Semi-Empirical Methodology to Study Bulk Silica System

Published online by Cambridge University Press:  10 February 2011

Ai Chen and
L. René Corrales
Ai Chen
Affiliation:
Environmental Molecular Sciences Laboratory, Pacific Northwest National Laboratory, Richland, WA 99352
L. René Corrales
Affiliation:
Pacific Northwest National Laboratory is a multiprogram national laboratory operated by Battelle Memorial Institute for the U.S. Department of Energy.
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Abstract

A semi-empirical methodology [1,2] developed to model and simulate covalently bonded networked systems is modified to study the heteroatomic mixtures of silica. This methodology is capable of grasping the essential qualitative and quantitative features of the coupling between the electronic coordinates and the geometric structure. The methodology is used to simulate and to probe the structural and thermodynamic properties of the bulk crystalline, amorphous solid and the melt states of silica.

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