Revisiting silica with ReaxFF: Towards improved predictions of glass structure and properties via reactive molecular dynamics

YT Yu and B Wang and MY Wang and G Sant and M Bauchy, JOURNAL OF NON- CRYSTALLINE SOLIDS, 443, 148-154 (2016).

DOI: 10.1016/j.jnoncrysol.2016.03.026

Reactive potentials, like ReaxFF, are becoming increasingly popular and are expected to bridge the gap between ab initio and classical molecular dynamics simulations. Yet, their applicability to glassy materials remains poorly understood. Here, by simulating a silica glass with both ReaxFF and a conventional classical potential, we critically assess the ability of reactive potentials to offer an accuracy equivalent or superior to that of classical potentials in describing the structure and properties of glassy silicates. We show that ReaxFF produces a realistic disordered structure, both at the short- and medium-range order. Interestingly, ReaxFF offers significant improvements with respect to classical potentials in describing the elastic properties of the glass and the dynamics of the supercooled liquid. Overall, while retaining a reasonable computational cost, ReaxFF appears as a promising potential to model the structure and properties silicate glasses and, in contrast to classical potential, could be used to assess their surface reactivity. (C) 2016 Elsevier B.V. All rights reserved.

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