Hardness of Silicate Glasses: Atomic-Scale Origin of the Mixed Modifier Effect

Yingtian Yu, Mengyi Wang, N. M. Anoop Krishnan, Morten Mattrup Smedskjær, K. Deenamma Vargheese, John C. Mauro, Magdalena Balonis, Mathieu Bauchy

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10 Citationer (Scopus)

Resumé

The origin of the various manifestations of the mixed modifier effect in silicate glasses remains poorly understood. Here, based on molecular dynamics simulations, we investigate the origin of a negative deviation from linearity in the hardness of a series of mixed alkaline earth aluminosilicate glasses. The minimum of hardness is shown to arise from a maximum propensity for shear flow deformations in mixed compositions. We demonstrate that this anomalous behavior originates from the existence of local structural instabilities in mixed compositions arising from a mismatch between the modifiers and the rest of the silicate network. Overall, we suggest that the mixed modifier effect manifests itself as a competition between the thermodynamic driving force for structural relaxation and the kinetics thereof.

OriginalsprogEngelsk
TidsskriftJournal of Non-Crystalline Solids
Vol/bind489
Sider (fra-til)16-21
Antal sider6
ISSN0022-3093
DOI
StatusUdgivet - 1 jun. 2018

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Silicates
silicates
hardness
Hardness
Glass
Structural relaxation
glass
Aluminosilicates
Shear flow
Chemical analysis
shear flow
linearity
Molecular dynamics
Earth (planet)
Thermodynamics
molecular dynamics
deviation
thermodynamics
Kinetics
Computer simulation

Citer dette

Yu, Yingtian ; Wang, Mengyi ; Krishnan, N. M. Anoop ; Smedskjær, Morten Mattrup ; Vargheese, K. Deenamma ; Mauro, John C. ; Balonis, Magdalena ; Bauchy, Mathieu. / Hardness of Silicate Glasses : Atomic-Scale Origin of the Mixed Modifier Effect. I: Journal of Non-Crystalline Solids. 2018 ; Bind 489. s. 16-21.
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abstract = "The origin of the various manifestations of the mixed modifier effect in silicate glasses remains poorly understood. Here, based on molecular dynamics simulations, we investigate the origin of a negative deviation from linearity in the hardness of a series of mixed alkaline earth aluminosilicate glasses. The minimum of hardness is shown to arise from a maximum propensity for shear flow deformations in mixed compositions. We demonstrate that this anomalous behavior originates from the existence of local structural instabilities in mixed compositions arising from a mismatch between the modifiers and the rest of the silicate network. Overall, we suggest that the mixed modifier effect manifests itself as a competition between the thermodynamic driving force for structural relaxation and the kinetics thereof.",
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Hardness of Silicate Glasses : Atomic-Scale Origin of the Mixed Modifier Effect. / Yu, Yingtian; Wang, Mengyi; Krishnan, N. M. Anoop; Smedskjær, Morten Mattrup; Vargheese, K. Deenamma; Mauro, John C.; Balonis, Magdalena; Bauchy, Mathieu.

I: Journal of Non-Crystalline Solids, Bind 489, 01.06.2018, s. 16-21.

Publikation: Bidrag til tidsskriftTidsskriftartikelForskningpeer review

TY - JOUR

T1 - Hardness of Silicate Glasses

T2 - Atomic-Scale Origin of the Mixed Modifier Effect

AU - Yu, Yingtian

AU - Wang, Mengyi

AU - Krishnan, N. M. Anoop

AU - Smedskjær, Morten Mattrup

AU - Vargheese, K. Deenamma

AU - Mauro, John C.

AU - Balonis, Magdalena

AU - Bauchy, Mathieu

PY - 2018/6/1

Y1 - 2018/6/1

N2 - The origin of the various manifestations of the mixed modifier effect in silicate glasses remains poorly understood. Here, based on molecular dynamics simulations, we investigate the origin of a negative deviation from linearity in the hardness of a series of mixed alkaline earth aluminosilicate glasses. The minimum of hardness is shown to arise from a maximum propensity for shear flow deformations in mixed compositions. We demonstrate that this anomalous behavior originates from the existence of local structural instabilities in mixed compositions arising from a mismatch between the modifiers and the rest of the silicate network. Overall, we suggest that the mixed modifier effect manifests itself as a competition between the thermodynamic driving force for structural relaxation and the kinetics thereof.

AB - The origin of the various manifestations of the mixed modifier effect in silicate glasses remains poorly understood. Here, based on molecular dynamics simulations, we investigate the origin of a negative deviation from linearity in the hardness of a series of mixed alkaline earth aluminosilicate glasses. The minimum of hardness is shown to arise from a maximum propensity for shear flow deformations in mixed compositions. We demonstrate that this anomalous behavior originates from the existence of local structural instabilities in mixed compositions arising from a mismatch between the modifiers and the rest of the silicate network. Overall, we suggest that the mixed modifier effect manifests itself as a competition between the thermodynamic driving force for structural relaxation and the kinetics thereof.

U2 - 10.1016/j.jnoncrysol.2018.03.015

DO - 10.1016/j.jnoncrysol.2018.03.015

M3 - Journal article

VL - 489

SP - 16

EP - 21

JO - Journal of Non-Crystalline Solids

JF - Journal of Non-Crystalline Solids

SN - 0022-3093

ER -