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

doi:10.1016/j.jnoncrysol.2019.03.033

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

Research output: Contribution to journal › Journal article › Research › peer-review

40 Citations (Scopus)

Abstract

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).

Original language	English
Journal	Journal of Non-Crystalline Solids
Volume	514
Pages (from-to)	15-19
Number of pages	5
ISSN	0022-3093
DOIs	https://doi.org/10.1016/j.jnoncrysol.2019.03.033
Publication status	Published - 15 Jun 2019

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DFF-Danish ERC-Programme: Towards the Design of Ductile Oxide Glasses from the Bottom-Up
Smedskjær, M. M. (PI) & Østergaard, M. B. (Project Participant)
01/08/2018 → 31/01/2020
Project: Research

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title = "Prediction of the Young's modulus of silicate glasses by topological constraint theory",

abstract = "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).",

author = "Kai Yang and Benjamin Yang and Xinyi Xu and Christian Hoover and Smedskj{\ae}r, {Morten Mattrup} and Mathieu Bauchy",

year = "2019",

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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

M3 - Journal article

SN - 0022-3093

VL - 514

SP - 15

EP - 19

JO - Journal of Non-Crystalline Solids

JF - Journal of Non-Crystalline Solids

ER -

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

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Projects

DFF-Danish ERC-Programme: Towards the Design of Ductile Oxide Glasses from the Bottom-Up

Cite this