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

M Bauchy, JOURNAL OF CHEMICAL PHYSICS, 141, 024507 (2014).

DOI: 10.1063/1.4886421

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, we conduct parallel simulations, following a consistent methodology, but using three different potentials. Structural and elastic properties are analyzed and compared to available experimental data. This allows assessing the respective abilities of the potentials to produce a realistic glass. We report that, although all these potentials offer a reasonable glass structure, featuring tricluster oxygen atoms, their respective vibrational and elastic predictions differ. This allows us to draw some general conclusions about the crucial role, or otherwise, of the interaction potential in silicate systems. (C) 2014 AIP Publishing LLC.

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