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

Publikation: Bidrag til tidsskriftTidsskriftartikelForskningpeer review

4 Citationer (Scopus)

Resumé

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

Fingerprint

Constraint theory
Silicates
silicates
modulus of elasticity
Elastic moduli
Glass
glass
predictions
Aluminosilicates
Ternary systems
ternary systems
Stretching
Molecular dynamics
calcium
Calcium
stiffness
Stiffness
molecular dynamics
Chemical analysis

Citer dette

Yang, Kai ; Yang, Benjamin ; Xu, Xinyi ; Hoover, Christian ; Smedskjær, Morten Mattrup ; Bauchy, Mathieu. / Prediction of the Young's modulus of silicate glasses by topological constraint theory. I: Journal of Non-Crystalline Solids. 2019 ; Bind 514. s. 15-19.
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Prediction of the Young's modulus of silicate glasses by topological constraint theory. / Yang, Kai; Yang, Benjamin; Xu, Xinyi; Hoover, Christian; Smedskjær, Morten Mattrup; Bauchy, Mathieu.

I: Journal of Non-Crystalline Solids, Bind 514, 15.06.2019, s. 15-19.

Publikation: Bidrag til tidsskriftTidsskriftartikelForskningpeer review

TY - JOUR

T1 - Prediction of the Young's modulus of silicate glasses by topological constraint theory

AU - Yang, Kai

AU - Yang, Benjamin

AU - Xu, Xinyi

AU - Hoover, Christian

AU - Smedskjær, Morten Mattrup

AU - Bauchy, Mathieu

PY - 2019/6/15

Y1 - 2019/6/15

N2 - 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).

AB - 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).

U2 - 10.1016/j.jnoncrysol.2019.03.033

DO - 10.1016/j.jnoncrysol.2019.03.033

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JF - Journal of Non-Crystalline Solids

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