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

Kai Yang; Benjamin Yang; Xinyi Xu; Christian Hoover; Morten M. Smedskjaer; 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 M. Smedskjaer, Mathieu Bauchy

Research output: Contribution to journal › Article › peer-review

38 Scopus citations

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 (US)
Pages (from-to)	15-19
Number of pages	5
Journal	Journal of Non-Crystalline Solids
Volume	514
DOIs	https://doi.org/10.1016/j.jnoncrysol.2019.03.033
State	Published - Jun 15 2019

Keywords

Molecular dynamics
Silicates
Stiffness
Topological constraint theory
Young's modulus

ASJC Scopus subject areas

Electronic, Optical and Magnetic Materials
Ceramics and Composites
Condensed Matter Physics
Materials Chemistry

Access to Document

10.1016/j.jnoncrysol.2019.03.033

Cite this

@article{447a8c8834644ceb9b607c2d78691141,

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).",

keywords = "Molecular dynamics, Silicates, Stiffness, Topological constraint theory, Young's modulus",

author = "Kai Yang and Benjamin Yang and Xinyi Xu and Christian Hoover and Smedskjaer, {Morten M.} and Mathieu Bauchy",

note = "Funding Information: This work was supported by the National Science Foundation under Grants No. 1562066, 1762292, 1826420, and 1826050. M.M.S. acknowledges support from the Independent Research Fund Denmark under Grant No. 8105-00002. Funding Information: This work was supported by the National Science Foundation under Grants No. 1562066 , 1762292 , 1826420 , and 1826050 . M.M.S. acknowledges support from the Independent Research Fund Denmark under Grant No. 8105-00002 . Publisher Copyright: {\textcopyright} 2019 Elsevier B.V.",

year = "2019",

month = jun,

day = "15",

doi = "10.1016/j.jnoncrysol.2019.03.033",

language = "English (US)",

volume = "514",

pages = "15--19",

journal = "Journal of Non-Crystalline Solids",

issn = "0022-3093",

publisher = "Elsevier",

}

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 - Smedskjaer, Morten M.

AU - Bauchy, Mathieu

N1 - Funding Information: This work was supported by the National Science Foundation under Grants No. 1562066, 1762292, 1826420, and 1826050. M.M.S. acknowledges support from the Independent Research Fund Denmark under Grant No. 8105-00002. Funding Information: This work was supported by the National Science Foundation under Grants No. 1562066 , 1762292 , 1826420 , and 1826050 . M.M.S. acknowledges support from the Independent Research Fund Denmark under Grant No. 8105-00002 . Publisher Copyright: © 2019 Elsevier B.V.

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).

KW - Molecular dynamics

KW - Silicates

KW - Stiffness

KW - Topological constraint theory

KW - Young's modulus

UR - http://www.scopus.com/inward/record.url?scp=85063376822&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=85063376822&partnerID=8YFLogxK

U2 - 10.1016/j.jnoncrysol.2019.03.033

DO - 10.1016/j.jnoncrysol.2019.03.033

M3 - Article

AN - SCOPUS:85063376822

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

Abstract

Keywords

ASJC Scopus subject areas

Access to Document

Other files and links

Fingerprint

Cite this