The critical role of the interaction potential and simulation protocol for the structural and mechanical properties of sodosilicate glasses

Abstract

We compare the ability of various interaction potentials to predict the structural and mechanical properties of silica and sodium silicate glasses. While most structural quantities show a relatively mild dependence on the potential used, the mechanical properties such as the failure stress and strain as well as the elastic moduli depend very strongly on the potential, once finite size effects have been taken into account. We find that to avoid such finite size effects, samples of at least 75,000 atoms are needed. Finally we probe how the simulation ensemble influences the fracture properties of the glasses and conclude that fracture simulations should be carried out in the constant pressure ensemble.

Minor corrections. An additional figure (current Fig. 3) and correction in Tab. I (interchange of SiO and OO parameters' lines)

References in corpus (3)

• Structural, vibrational, and elastic properties of a calcium aluminosilicate glass from molecular dynamics simulations: the role of the potential
• Cooling-Rate Effects in Sodium Silicate Glasses: Bridging the Gap between Molecular Dynamics Simulations and Experiments
• Amorphous silica modeled with truncated and screened Coulomb interactions: A molecular dynamics simulation study

Cited by in corpus (6)

• Revealing the three-dimensional structure of liquids using four-point correlation functions
• Roughness and scaling properties of oxide glass surfaces at the nanoscale
• Structure and vibrational properties of sodium silicate glass surfaces
• Surface properties of alkali silicate glasses: Influence of the modifiers
• A Generative Diffusion Model for Amorphous Materials
• On the geometry of topological defects in glasses