Understanding the molar volume of alkali-alkaline earth-silicate glasses via Voronoi polyhedra analysis

Yongjian Yang, Hirofumi Tokunaga, Madoka Ono, Kazutaka Hayashi, John C. Mauro

Research output: Contribution to journalArticle

1 Scopus citations

Abstract

We show that the molar volume of an alkali-alkaline earth-silicate glass system can be well understood through Voronoi polyhedra. A good agreement of the partial molar volumes of Na 2 O, K 2 O, MgO, CaO, and SiO 2 is achieved between molecular dynamics simulations using Voronoi analysis and experimental data. The physical meaning of the partial molar volume is illustrated considering the Voronoi volume contributions of both cations and oxygen atoms. Discrepancies between the linear model predictions and the measurements observed in both molecular simulations and experiments can be attributed to the Voronoi volume change of potassium due to its complex interaction with other species.

Original languageEnglish (US)
Pages (from-to)1-5
Number of pages5
JournalScripta Materialia
Volume166
DOIs
StatePublished - Jun 2019

All Science Journal Classification (ASJC) codes

  • Materials Science(all)
  • Condensed Matter Physics
  • Mechanics of Materials
  • Mechanical Engineering
  • Metals and Alloys

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