Mixed Alkali Effect in Silicate Glass Structure: Viewpoint of 29Si Nuclear Magnetic Resonance and Statistical Mechanics

Mikkel S. Bødker, Randall E. Youngman, John C. Mauro, Morten M. Smedskjaer

Research output: Contribution to journalArticlepeer-review

3 Scopus citations


The mixed alkali effect in glasses is the deviation from linear property changes when alkali cations are mixed. The extent of this effect and its structural origin remain topics of interest. In this work, we use a statistical mechanics approach to predict the composition-structure relationship in mixed modifier Na2O-K2O-SiO2 glasses. This is achieved by accounting for the enthalpy between each pairwise alkali ion and silicate unit interaction. The initial enthalpy parameters are obtained based on experimental structural data for binary Na2O-SiO2 and K2O-SiO2 glasses, which can be transferred to predict the short-range order structure of mixed modifier glasses without additional free parameters. To this end, we have performed 29Si magic angle spinning NMR spectroscopy measurements on y(xNa2O-(1 - x)K2O)-(100 - y)SiO2 glasses with x = 0, 0.25, 0.5, 0.75, and 1 and y = 34, 42, and 50. Good agreement between experimental data and model predictions are observed. Finally, we use this information to discuss the relative entropic and enthalpic contributions to the mixed modifier effect in silicate glass structure.

Original languageEnglish (US)
Pages (from-to)10292-10299
Number of pages8
JournalJournal of Physical Chemistry B
Issue number45
StatePublished - Nov 12 2020

All Science Journal Classification (ASJC) codes

  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films
  • Materials Chemistry


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