Prediction of the Young's modulus of silicate glasses by topological constraint theory

Kai Yang, Benjamin Yang, Xinyi Xu, Christian Hoover, Morten Mattrup Smedskjær, Mathieu Bauchy

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Abstrakt

Understanding and predicting the compositional dependence of the stiffness of silicate glasses is key for various technological applications. Here, we propose a new topological model for predicting the Young's modulus of silicate glasses. We show that the Young's modulus is governed by the volumetric density of bond-stretching and bond-bending topological constraints acting in the atomic network. The predicted Young's modulus values offer an excellent agreement with molecular dynamics and experimental data over a wide domain of compositions (the entire calcium aluminosilicate ternary system) and a large range of Young's modulus values (from around 80 to 160 GPa).

OriginalsprogEngelsk
TidsskriftJournal of Non-Crystalline Solids
Vol/bind514
Sider (fra-til)15-19
Antal sider5
ISSN0022-3093
DOI
StatusUdgivet - 15 jun. 2019

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