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

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

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