New optimization scheme to obtain interaction potentials for oxide glasses

Abstract

We propose a new scheme to parameterize effective potentials that can be used to simulate atomic systems such as oxide glasses. As input data for the optimization, we use the radial distribution functions of the liquid and the vibrational density of state of the glass, both obtained from ab-initio simulations, as well as experimental data on the pressure dependence of the density of the glass. For the case of silica, we find that this new scheme facilitates finding pair potentials that are significantly more accurate than previous ones even if the functional form is the same, thus demonstrating that even simple two-body potentials can be superior to more complex three-body potentials. We have tested the new potential by calculating the pressure dependence of the elastic moduli and find a good agreement with the corresponding experimental data.

References in corpus (16)

• Restoring the density-gradient expansion for exchange in solids and surfaces
• Generalized gradient approximation for solids and their surfaces
• Cooling rate effects in amorphous Silica: A Computer Simulation Study
• Machine-learning based interatomic potential for amorphous carbon
• Static and Dynamic Properties of a Viscous Silica Melt Molecular Dynamics Computer Simulations
• On the Wang-Landau Method for Off-Lattice Simulations in the "Uniform" Ensemble
• Inhomogeneous elastic response of silica glass
• Cooling-Rate Effects in Sodium Silicate Glasses: Bridging the Gap between Molecular Dynamics Simulations and Experiments
• New fitting scheme to obtain effective potential from Car-Parrinello molecular dynamics simulations: Application to silica
• Amorphous silica modeled with truncated and screened Coulomb interactions: A molecular dynamics simulation study
• First principles study of a sodium borosilicate glass-former I: The liquid state
• Ultracold hydrogen and deuterium production via Doppler-cooled Feshbach molecules
• First principles study of a sodium borosilicate glass-former II: The glass state
• Classical and ab initio molecular dynamic simulation of an amorphous silica surface
• Neutron scattering study of the vibrations in vitreous silica and germania
• The vibrational dynamics of vitreous silica: Classical force fields vs. first-principles

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• New interaction potentials for alkaline earth silicate and borate glasses
• Pressure-induced densification of vitreous silica: insight from elastic properties
• First principles study of the surface of silica and sodium silicate glasses
• Roughness and scaling properties of oxide glass surfaces at the nanoscale
• Structure and vibrational properties of sodium silicate glass surfaces
• Topological data analysis for revealing structural origin of density anomalies in silica glass
• A General Structural Order Parameter for the Amorphous Solidification of a Supercooled Liquid
• Surface properties of alkali silicate glasses: Influence of the modifiers
• Revealing the Void-Size Distribution of Silica Glass using Persistent Homology
• Computational characterization of novel nanostructured materials: A case study of NiCl${}_2$
• Strength of 2D Glasses Explored by Machine-Learning Force Fields
• Fracture initiation in silicate glasses via a universal shear localization mechanism