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

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

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Silicates
Alkalies
polyhedrons
Density (specific gravity)
alkalies
silicates
Earth (planet)
Glass
glass
Potassium
Molecular dynamics
Cations
Positive ions
Oxygen
Atoms
Computer simulation
oxygen atoms
potassium
simulation
molecular dynamics

All Science Journal Classification (ASJC) codes

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

Cite this

Yang, Yongjian ; Tokunaga, Hirofumi ; Ono, Madoka ; Hayashi, Kazutaka ; Mauro, John C. / Understanding the molar volume of alkali-alkaline earth-silicate glasses via Voronoi polyhedra analysis. In: Scripta Materialia. 2019 ; Vol. 166. pp. 1-5.
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Understanding the molar volume of alkali-alkaline earth-silicate glasses via Voronoi polyhedra analysis. / Yang, Yongjian; Tokunaga, Hirofumi; Ono, Madoka; Hayashi, Kazutaka; Mauro, John C.

In: Scripta Materialia, Vol. 166, 06.2019, p. 1-5.

Research output: Contribution to journalArticle

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