Structural, vibrational, and elastic properties of a calcium aluminosilicate glass from molecular dynamics simulations: the role of the potential

摘要

We study a calcium aluminosilicate glass of composition(SiO2)0.60(Al2O3)0.10(CaO)0.30 by means of molecular dynamics. To this end, weconduct parallel simulations, following a consistent methodology, but usingthree different potentials. Structural and elastic properties are analyzed andcompared to available experimental data. This allows assessing the respectiveabilities of the potentials to produce a realistic glass. We report that,although all these potentials offer a reasonable glass structure, featuringtricluster oxygen atoms, their respective vibrational and elastic predictionsdiffer. This allows us to draw some general conclusions about the crucial role,or otherwise, of the interaction potential in silicate systems.