Structural and dynamic properties of aluminosilicate melts: a molecular dynamics study

Abstract

In the present work, the structural and dynamic properties of aluminosilicates (Al2O3)x-(SiO2)1−x (AS) as a function of the Al2O3 concentration x are studied by means of molecular dynamics simulations. Firstly, the parametrization of the Born–Mayer–Huggins type potential developed recently for the more general CaO-Al2O3-SiO2 ternary system is assessed. Comparison of local structural properties, such as the x-ray structure factor, partial pair-correlation functions, distributions of coordination numbers and bond angles, as well as the dynamics through the viscosity and self-diffusion coefficients to experimental data and other molecular dynamics simulations found in the literature, shows that this potential is transferable to AS melts for all compositions and is more reliable than other empirical potentials used so far. The evolution of viscosity with temperature in stable liquid and undercooled regions is studied in the whole composition range and results show a progressive increase of the fragility with increasing Al2O3 content correlated to that of local structural entities like the triply bonded oxygen (TBO), AlO5 and AlO6.