Structural properties of molten silicates from ab initio molecular-dynamics simulations: comparison between CaO-Al${}_2$O${}_3$-SiO${}_2$ and SiO${}_2$

Magali Benoit, Simona Ispas, Mark E. Tuckerman

We present the results of first-principles molecular-dynamics simulations of molten silicates, based on the density functional formalism. In particular, the structural properties o…