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On the mechanical properties and phase behavior of silica: A simple model based on low coordination and strong association
 

Summary: On the mechanical properties and phase behavior of silica: A simple model
based on low coordination and strong association
Matthew H. Ford
Department of Chemical Engineering, University of Massachusetts, Amherst, Massachusetts 01003
Scott M. Auerbach
Department of Chemical Engineering, University of Massachusetts, Amherst, Massachusetts 01003
and Department of Chemistry, University of Massachusetts, Amherst, Massachusetts 01003
P. A. Monsona)
Department of Chemical Engineering, University of Massachusetts, Amherst, Massachusetts 01003
Received 23 June 2004; accepted 2 August 2004
We present a simple and computationally efficient classical atomistic model of silica in which the
silicon and oxygen are simulated as hard spheres with four and two association sites, respectively.
We have performed isobaric-isothermal Monte Carlo simulations to study the mechanical and phase
behavior of this model. We have investigated solid phase structures of the model corresponding to
quartz, cristobalite, and coesite, as well as some zeolite structures. For the model these phases are
mechanically stable and highly incompressible. Ratios of zero-pressure bulk moduli and thermal
expansion coefficients for quartz, cristobalite, and coesite are in quite good agreement with
experimental values. The pressure-temperature phase diagram was constructed and shows three
solid phases corresponding to cristobalite, quartz, and coesite, as well as a fluid or glass phase,
behavior qualitatively similar to that seen for silica experimentally. 2004 American Institute of

  

Source: Auerbach, Scott M. - Department of Chemistry, University of Massachusetts at Amherst

 

Collections: Chemistry