Structural analysis of MgO-SiO₂ glass by using a combination of reverse Monte Carlo simulation and DFT simulation

Abstract

Three dimensional atomic configurations of MgSiO₃ and Mg₂SiO₄ glasses were derived by reverse Monte Carlo simulation on the basis of diffraction data. We found that Mg₂SiO₄ glass (low glass formation ability) shows topological order in the size-distribution of rings consist of SiO₄ and MgO_x (x=4-6, 5 is major). Furthermore the RMC atomic configurations were optimized by DFT simulation and Mg-O coordination number was discussed with special attention to bond order, which can explain the discrepancy between diffraction data and NMR data.