Composition – structure – property relationships in alkali aluminosilicate glasses: A combined experimental – computational approach towards designing functional glasses

Mengguo Ren, Justin Y. Cheng, Siva Priya Jaccani, Saurabh Kapoor, Randall E. Youngman, Liping Huang, Jincheng Du, Ashutosh Goel

Research output: Contribution to journalArticle

Abstract

A set of 12 glass compositions with distinct structural features have been designed over a broad composition space in the per-alkaline region of the Na2O – Al2O3 – SiO2 ternary system. As expected from a per-alkaline system, aluminum has been found to be tetrahedrally coordinated in all the glasses using 27Al magic angle spinning – nuclear magnetic resonance (MAS-NMR) spectroscopy and from structure models generated using molecular dynamic (MD) simulations. The physical properties of glasses, for example, density, coefficient of thermal expansion (CTE), glass transition, elastic moduli and Vickers hardness and brittleness have been measured experimentally and their trends have been explained based on the atomic structure of glasses, from both simulations and experiments. A reasonable agreement has been observed between the composition – structure – property relationship trends obtained experimentally when compared with those predicted by MD simulations. This demonstrates that MD simulation is a promising technique for predictive modeling and designing novel glass compositions for functional applications.

LanguageEnglish (US)
Pages144-153
Number of pages10
JournalJournal of Non-Crystalline Solids
Volume505
DOIs
StatePublished - Feb 1 2019

Fingerprint

Aluminosilicates
Alkalies
alkalies
Glass
glass
Molecular dynamics
Chemical analysis
molecular dynamics
Computer simulation
simulation
Magic angle spinning
Vickers hardness
trends
Ternary systems
Brittleness
brittleness
Model structures
Aluminum
Nuclear magnetic resonance spectroscopy
magnetic resonance spectroscopy

Cite this

Ren, Mengguo ; Cheng, Justin Y. ; Jaccani, Siva Priya ; Kapoor, Saurabh ; Youngman, Randall E. ; Huang, Liping ; Du, Jincheng ; Goel, Ashutosh. / Composition – structure – property relationships in alkali aluminosilicate glasses : A combined experimental – computational approach towards designing functional glasses. In: Journal of Non-Crystalline Solids. 2019 ; Vol. 505. pp. 144-153.
@article{433d4004f42c4ba98882a5eb1677df42,
title = "Composition – structure – property relationships in alkali aluminosilicate glasses: A combined experimental – computational approach towards designing functional glasses",
abstract = "A set of 12 glass compositions with distinct structural features have been designed over a broad composition space in the per-alkaline region of the Na2O – Al2O3 – SiO2 ternary system. As expected from a per-alkaline system, aluminum has been found to be tetrahedrally coordinated in all the glasses using 27Al magic angle spinning – nuclear magnetic resonance (MAS-NMR) spectroscopy and from structure models generated using molecular dynamic (MD) simulations. The physical properties of glasses, for example, density, coefficient of thermal expansion (CTE), glass transition, elastic moduli and Vickers hardness and brittleness have been measured experimentally and their trends have been explained based on the atomic structure of glasses, from both simulations and experiments. A reasonable agreement has been observed between the composition – structure – property relationship trends obtained experimentally when compared with those predicted by MD simulations. This demonstrates that MD simulation is a promising technique for predictive modeling and designing novel glass compositions for functional applications.",
author = "Mengguo Ren and Cheng, {Justin Y.} and Jaccani, {Siva Priya} and Saurabh Kapoor and Youngman, {Randall E.} and Liping Huang and Jincheng Du and Ashutosh Goel",
year = "2019",
month = "2",
day = "1",
doi = "https://doi.org/10.1016/j.jnoncrysol.2018.10.053",
language = "English (US)",
volume = "505",
pages = "144--153",
journal = "Journal of Non-Crystalline Solids",
issn = "0022-3093",
publisher = "Elsevier",

}

Composition – structure – property relationships in alkali aluminosilicate glasses : A combined experimental – computational approach towards designing functional glasses. / Ren, Mengguo; Cheng, Justin Y.; Jaccani, Siva Priya; Kapoor, Saurabh; Youngman, Randall E.; Huang, Liping; Du, Jincheng; Goel, Ashutosh.

In: Journal of Non-Crystalline Solids, Vol. 505, 01.02.2019, p. 144-153.

Research output: Contribution to journalArticle

TY - JOUR

T1 - Composition – structure – property relationships in alkali aluminosilicate glasses

T2 - Journal of Non-Crystalline Solids

AU - Ren, Mengguo

AU - Cheng, Justin Y.

AU - Jaccani, Siva Priya

AU - Kapoor, Saurabh

AU - Youngman, Randall E.

AU - Huang, Liping

AU - Du, Jincheng

AU - Goel, Ashutosh

PY - 2019/2/1

Y1 - 2019/2/1

N2 - A set of 12 glass compositions with distinct structural features have been designed over a broad composition space in the per-alkaline region of the Na2O – Al2O3 – SiO2 ternary system. As expected from a per-alkaline system, aluminum has been found to be tetrahedrally coordinated in all the glasses using 27Al magic angle spinning – nuclear magnetic resonance (MAS-NMR) spectroscopy and from structure models generated using molecular dynamic (MD) simulations. The physical properties of glasses, for example, density, coefficient of thermal expansion (CTE), glass transition, elastic moduli and Vickers hardness and brittleness have been measured experimentally and their trends have been explained based on the atomic structure of glasses, from both simulations and experiments. A reasonable agreement has been observed between the composition – structure – property relationship trends obtained experimentally when compared with those predicted by MD simulations. This demonstrates that MD simulation is a promising technique for predictive modeling and designing novel glass compositions for functional applications.

AB - A set of 12 glass compositions with distinct structural features have been designed over a broad composition space in the per-alkaline region of the Na2O – Al2O3 – SiO2 ternary system. As expected from a per-alkaline system, aluminum has been found to be tetrahedrally coordinated in all the glasses using 27Al magic angle spinning – nuclear magnetic resonance (MAS-NMR) spectroscopy and from structure models generated using molecular dynamic (MD) simulations. The physical properties of glasses, for example, density, coefficient of thermal expansion (CTE), glass transition, elastic moduli and Vickers hardness and brittleness have been measured experimentally and their trends have been explained based on the atomic structure of glasses, from both simulations and experiments. A reasonable agreement has been observed between the composition – structure – property relationship trends obtained experimentally when compared with those predicted by MD simulations. This demonstrates that MD simulation is a promising technique for predictive modeling and designing novel glass compositions for functional applications.

UR - http://www.scopus.com/inward/record.url?scp=85056226732&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=85056226732&partnerID=8YFLogxK

U2 - https://doi.org/10.1016/j.jnoncrysol.2018.10.053

DO - https://doi.org/10.1016/j.jnoncrysol.2018.10.053

M3 - Article

VL - 505

SP - 144

EP - 153

JO - Journal of Non-Crystalline Solids

JF - Journal of Non-Crystalline Solids

SN - 0022-3093

ER -