Hardness of silicate glasses: Atomic-scale origin of the mixed modifier effect

Yingtian Yu, Mengyi Wang, N. M. Anoop Krishnan, Morten M. Smedskjaer, K. Deenamma Vargheese, John C. Mauro, Magdalena Balonis, Mathieu Bauchy

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Abstract

The origin of the various manifestations of the mixed modifier effect in silicate glasses remains poorly understood. Here, based on molecular dynamics simulations, we investigate the origin of a negative deviation from linearity in the hardness of a series of mixed alkaline earth aluminosilicate glasses. The minimum of hardness is shown to arise from a maximum propensity for shear flow deformations in mixed compositions. We demonstrate that this anomalous behavior originates from the existence of local structural instabilities in mixed compositions arising from a mismatch between the modifiers and the rest of the silicate network. Overall, we suggest that the mixed modifier effect manifests itself as a competition between the thermodynamic driving force for structural relaxation and the kinetics thereof.

Original languageEnglish (US)
Pages (from-to)16-21
Number of pages6
JournalJournal of Non-Crystalline Solids
Volume489
DOIs
StatePublished - Jun 1 2018

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All Science Journal Classification (ASJC) codes

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

Cite this

Yu, Y., Wang, M., Anoop Krishnan, N. M., Smedskjaer, M. M., Deenamma Vargheese, K., Mauro, J. C., Balonis, M., & Bauchy, M. (2018). Hardness of silicate glasses: Atomic-scale origin of the mixed modifier effect. Journal of Non-Crystalline Solids, 489, 16-21. https://doi.org/10.1016/j.jnoncrysol.2018.03.015