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Analysis of disproportionation of Q n structons in the simulation of the structure of melts in the Na2O-SiO2 system

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Abstract

A new version of the STRUCTON-1.2 computer program (2009) has been presented. The program combines the algorithm for calculating real distributions of Q n structons in binary silicate melts (with allowance made for their disproportionation) and the statistical simulation of molecular-mass distributions of polymerized ions at different temperatures. This model has been used to perform test calculations for two melts in the Na2O-SiO2 system (Na6Si2O7, Na6Si3O9). The results of the calculations have made it possible to trace variations in the set and concentrations of chain and ring silicon-oxygen complexes with a decrease in the temperature in the order: stochastic molecular-mass → distribution molecular-mass distribution at T = 2000 K → molecular-mass distribution at the liquidus temperature. The main result of these calculations is that the dominant species of silicon-oxygen anions at the liquidus temperatures (in contrast to the stochastic distributions) exactly correspond to the stoichiometry of the initial melts: the Si2O 6−7 chain anions and (Si n O3n )3n− ring complexes are dominant in the Na6Si2O7 and Na6Si3O9 melts, respectively. It has been established that, with a decrease in the temperature, the average size of polymer complexes varies weakly in the Na6Si2O7 melt but increases by a factor of approximately 1.5 in the metasilicate system.

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Authors and Affiliations

  1. Institute of Experimental Mineralogy, Russian Academy of Sciences, ul. Institutskaya 4, Chernogolovka, Moscow oblast, 142432, Russia

    V. B. Polyakov

  2. Vernadsky Institute of Geochemistry and Analytical Chemistry, Russian Academy of Sciences, ul. Kosygina 19, Moscow, 119991, Russia

    A. A. Ariskin & A. V. Shil’dt

  3. Faculty of Geology, Lomonosov Moscow State University, Leninskie Gory 1, Moscow, GSP-1, 119992, Russia

    A. V. Shil’dt

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  1. V. B. Polyakov
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Correspondence to V. B. Polyakov.

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Original Russian Text © V.B. Polyakov, A.A. Ariskin, A.V. Shil’dt, 2010, published in Fizika i Khimiya Stekla.

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Polyakov, V.B., Ariskin, A.A. & Shil’dt, A.V. Analysis of disproportionation of Q n structons in the simulation of the structure of melts in the Na2O-SiO2 system. Glass Phys Chem 36, 579–588 (2010). https://doi.org/10.1134/S108765961005007X

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