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 journalArticle

3 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 languageEnglish (US)
Pages (from-to)15-19
Number of pages5
JournalJournal of Non-Crystalline Solids
Volume514
DOIs
StatePublished - Jun 15 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

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

Cite this

Prediction of the Young's modulus of silicate glasses by topological constraint theory. / Yang, Kai; Yang, Benjamin; Xu, Xinyi; Hoover, Christian; Smedskjaer, Morten M.; Bauchy, Mathieu.

In: Journal of Non-Crystalline Solids, Vol. 514, 15.06.2019, p. 15-19.

Research output: Contribution to journalArticle

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