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

doi:10.1016/j.scriptamat.2019.02.041

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

Materials Science and Engineering

Research output: Contribution to journal › Article › peer-review

9 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 language	English (US)
Pages (from-to)	1-5
Number of pages	5
Journal	Scripta Materialia
Volume	166
DOIs	https://doi.org/10.1016/j.scriptamat.2019.02.041
State	Published - Jun 2019

All Science Journal Classification (ASJC) codes

General Materials Science
Condensed Matter Physics
Mechanics of Materials
Mechanical Engineering
Metals and Alloys

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10.1016/j.scriptamat.2019.02.041

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title = "Understanding the molar volume of alkali-alkaline earth-silicate glasses via Voronoi polyhedra analysis",

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. ",

author = "Yongjian Yang and Hirofumi Tokunaga and Madoka Ono and Kazutaka Hayashi and Mauro, {John C.}",

note = "Funding Information: Y.Y. and J.C.M. acknowledge financial support from AGC Inc. and the Institute for CyberScience Advanced CyberInfrastructure (ICS-ACI) at The Pennsylvania State University for providing computing resources. We also thank Shingo Urata, Yuki Kondo, and Akio Koike from AGC Inc. for stimulating discussions. Publisher Copyright: {\textcopyright} 2019",

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T1 - Understanding the molar volume of alkali-alkaline earth-silicate glasses via Voronoi polyhedra analysis

AU - Yang, Yongjian

AU - Tokunaga, Hirofumi

AU - Ono, Madoka

AU - Hayashi, Kazutaka

AU - Mauro, John C.

N1 - Funding Information: Y.Y. and J.C.M. acknowledge financial support from AGC Inc. and the Institute for CyberScience Advanced CyberInfrastructure (ICS-ACI) at The Pennsylvania State University for providing computing resources. We also thank Shingo Urata, Yuki Kondo, and Akio Koike from AGC Inc. for stimulating discussions. Publisher Copyright: © 2019

PY - 2019/6

Y1 - 2019/6

N2 - 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.

AB - 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.

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JO - Scripta Materialia

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ER -

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

Abstract

All Science Journal Classification (ASJC) codes

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