Structural properties of a calcium aluminosilicate glass from molecular-dynamics simulations: A finite size effects study

Abstract

We study a calcium aluminosilicate glass of composition (SiO${}_2$)${}_{0.67}$-(Al${}_2$O${}_3$)${}_{0.12}$-(CaO)${}_{0.21}$ by means of molecular-dynamics (MD) simulations, using a potential made of two-body and three-body interactions. In order to prepare small samples that can subsequently be studied by first-principles, the finite size effects on the liquid dynamics and on the glass structural properties are investigated. We find that finite size effects affect the Si-O-Si and Si-O-Al angular distributions, the first peaks of the Si-O, Al-O and Ca-O pair correlation functions, the Ca coordination and the oxygen atoms environment in the smallest system (100 atoms). We give evidence that these finite size effects can be directly attributed to the use of three-body interactions.

36 pages, 14 figures. Journal of Chem. Phys., in press

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• First principles study of a sodium borosilicate glass-former I: The liquid state
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• Density Functional Modeling and Total Scattering Analysis of the Atomic Structure of a Quaternary CaO-MgO-Al2O3-SiO2 (CMAS) Glass: Uncovering the Local Environment of Magnesium
• Fracture Toughness of Silicate Glasses: Insights from Molecular Dynamics Simulations
• Enhanced diffusion in finite-size simulations of a fragile diatomic glass former
• Machine Learning Forcefield for Silicate Glasses