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

Abstract

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.

References in corpus (1)

• Structure and dynamics of liquid AsSe4 from ab initio molecular dynamics simulation

Cited by in corpus (4)

• Fracture toughness of calcium-silicate-hydrate grains from molecular dynamics simulations
• Fracture Toughness of Silicate Glasses: Insights from Molecular Dynamics Simulations
• Sintering of Alumina Nanoparticles: Comparison of Interatomic Potentials, Molecular Dynamics Simulations, and Data Analysis
• The origin of phase separation in binary aluminosilicate glasses