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Reactive Molecular Dynamics Simulations of Sodium Silicate Glasses — Toward an Improved Understanding of the Structure
Author(s) -
Yu Yingtian,
Wang Bu,
Wang Mengyi,
Sant Gaurav,
Bauchy Mathieu
Publication year - 2017
Publication title -
international journal of applied glass science
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.383
H-Index - 34
eISSN - 2041-1294
pISSN - 2041-1286
DOI - 10.1111/ijag.12248
Subject(s) - sodium silicate , silicate glass , silicate , materials science , ab initio , transferability , molecular dynamics , chemical physics , computational chemistry , chemistry , computer science , composite material , organic chemistry , logit , machine learning
Reactive potentials are becoming increasingly popular as they are expected to bridge the gap between ab initio and classical molecular dynamics. However, their applicability and potential benefits to model multicomponent glass networks are yet to be assessed. Here, an archetypal modified silicate glass, sodium silicate glass, is simulated using the Reax FF potential. The predicted structure is critically evaluated and compared to that obtained by a classical potential and experimental data. Our results indicate that Reax FF offers an improved description of the atomic structure, both at the short‐ and medium‐ range. Particularly, owing to its bond order form that dynamically adjusts potential energies according to the local atomic environment, Reax FF reproduces the effect of modifiers on the Si–O network, a demonstration of its good transferability to various compositions. Overall, Reax FF provides a promising alternative to classical and ab initio methods for simulating complex structures and processes for multi‐component silicate glasses.