The anorthite-diopside system: structural and devitrification study. Part I: structural characterization by molecular dynamic simulations

Molecular dynamic simulations of glasses belonging to the anorthite-diopside system have been performed in order to obtain an atomistic description of the material's structure. The structural parameters obtained by the simulations allow to confirm that the glass materials are characterized by a very similar short-range environment. The main differences have been observed in the intermediate-range order of the structure that describe the distribution and the packing of the tetrahedra constituting the three-dimensional networks. It is shown that the glass materials with composition close to the two extremes, corresponding to the pure glass anorthite or pure glass diopside, display the typical structural features of the tectosilicates and inosilicates subclass of minerals, respectively, to which anorthite and diopside crystals belong.