The structure of liquid aluminosilicate under AI₂O₃ content: simplexes and shell core analyses

Abstract

The structural properties of xAl2O3(1-x)SiO2 liquid systems have been investi-gated by molecular dynamics simulation in a wide range of compositions, x = 0.05–0.7 at 3000 K. The structure of liquid aluminosilicate system is clarified by analyzing the simplex and shell-core. The simulated results showed that the liquid consists of a large quantity of void-simplex, O-simplex, T-simplex, and SC-particle. Our simulation reveals that the densification of the liquid is due to the fact that the number of large simplexes and the radii of simplexes and SC-particles decrease. Besides, results also indicated that the distribution of cations in the liquid is not uniform.