A comparative study of the effectiveness of empirical potentials for molecular dynamics simulations of borosilicate glasses

• Published in: Journal of non-crystalline solids Vol. 553; no. C; p. 120413
• Main Authors: Tuheen, Manzila Islam, Deng, Lu, Du, Jincheng
• Format: Journal Article
• Language: English
• Published: Netherlands Elsevier B.V 01-02-2021; Elsevier
• Subjects: Borosilicate glass; Empirical potentials; Mechanical properties; Molecular dynamics; Potential evaluation; Molecular dynamics; Mechanical properties; Potential evaluation; Empirical potentials; Borosilicate glass
• ISSN: 0022-3093; 1873-4812
• DOI: 10.1016/j.jnoncrysol.2020.120413

•Comparative study of MD simulations of borosilicate and aluminoborosilicate glasses by using three recently developed empirical potentials.•Systematic comparison made possible by selecting a series of ~20 borosilicate glasses with fixed K but varying R values to evaluate capability of potentials in wide composition ranges.•Boron coordination (B N4), bond distance, bond angle distribution for short range structure evaluation while ring size distribution and others for medium range structures.•Mechanical property prediction from the potential were compared with experimental data.•Valuable information of the potential behaviors of three sets of potentials were provided that will help future developments and improvements of boron potentials.
Despite their practical importance, atomistic modeling of B2O3 containing glasses have been challenging due to the lack of reliable empirical potentials. Fortunately, a few recent developments have shown promises to simulate these glasses where the boron coordination has complex and non-linear dependence on glass composition. This work aims to provide an evaluation of the effectiveness of three recently developed potentials by a systematic study of a series (~20) of sodium borosilicate glasses with constant K (ratio of [SiO2]/[B2O3]) =2 and varying R (ratio of [Na2O]/[B2O3] ranging from 0.1 to 4) values and several sodium boroaluminosilicate glasses. A comparative assessment was established on the basis of the short- and medium-range structure features, such as boron N4 values, total correlation functions, bond angle distribution, oxygen speciation, and mechanical properties using experimental or well-established models as criteria. This work provides insights on the choices of empirical potentials for MD simulations of borosilicate glasses and gives directions of future potential development and refining.
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