Analysis of Disproportionation of Q~n Structons in the Simulation of the Structure of Melts in the Na2O-SiO2 System

摘要

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 Si2O7 chain anions and (Si_nO_(3n))~(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.