Atomistic modeling approach to the thermodynamics of sodium silicate glasses

Paul C. M. Fossati, Thomas Mellan, Navaratnarajah Kuganathan, William Lee

Research output: Contribution to journalArticlepeer-review

Abstract

A good description of the vibration modes of silicate glasses is necessary for the accurate determination of their thermodynamical properties. While the properties of amorphous SiO 2 are well-known, those of more complex silicate glasses remain poorly described. In this work, the atomic-scale models have been used to investigate the vibration modes and thermodynamical properties of amorphous sodium silicate (Na 2O) x(SiO 2) 1− x. Several empirical potentials have been considered, and their predictions have been compared to available experimental data. Different Na 2O concentrations have also been simulated, highlighting the effect of sodium network modifiers on vibration spectra and thermodynamical properties. Statistical effects related to the simulation box size have been investigated, which helps interpreting quantitative results from simulations based on small systems, for example, electronic structure calculations. The potentials used can describe different oxides besides SiO 2 and Na 2O. The results presented here pave the way for future use of these potentials to study more complex glasses with different types of network formers and modifiers.

Original languageEnglish
Pages (from-to)1331-1344
Number of pages14
JournalJournal of the American Ceramic Society
Volume104
Issue number3
Early online date30 Oct 2020
DOIs
Publication statusPublished - Mar 2021

Keywords

  • amorphous
  • atomistic simulation
  • silicates
  • thermodynamics

ASJC Scopus subject areas

  • Ceramics and Composites
  • Materials Chemistry

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