Comparing the vibrational properties of common glass interatomic potentials

Abstract The properties of the energy landscape significantly influence the properties of glasses, ultimately influencing both the configurational and vibrational characteristics inherent in glasses and liquids. Understanding the empirical and theoretical connections between the energy landscape and these properties has historically provided insights into relaxation, crystallization, and the vibrational properties of glasses. Although the energy landscape fundamentally governs these properties, accurately modeling it requires atomistic calculations to capture atomic interactions and energy variations across configurations in fine detail. In this study, we evaluate five widely used classical interatomic potentials for their ability to capture key aspects of the energy landscape, specifically focusing on vibrational and configurational properties. While all the interatomic potentials produced similar structural features, their estimates of vibrational properties and potential energy landscapes varied significantly. These differences allowed for an assessment of the potentials' capability to represent the underlying physics of the glassy state. Notably, only the SHIK and Du potentials demonstrated good agreement with experimental inelastic neutron scattering data, highlighting the importance of selecting an appropriate interatomic potential for accurately modeling of glassy materials.