Quantifying the internal stress in over-constrained glasses by molecular dynamics simulations

Xin Li, Weiying Song, Morten Mattrup Smedskjær, John C. Mauro, Mathieu Bauchy

Publikation: Bidrag til tidsskriftTidsskriftartikelForskningpeer review

1 Citation (Scopus)
21 Downloads (Pure)

Resumé

Topological constraint theory classifies network glasses into three categories, viz., flexible, isostatic, and stressed–rigid, where stressed–rigid glasses have more topological constraints than atomic degrees of freedom. Such over-constrained glasses are expected to exhibit some internal stress due to the competition among the redundant constraints. However, the nature and magnitude of this internal stress remain poorly characterized. Here, based on molecular dynamics simulations of a stressed–rigid sodium silicate glass, we present a new technique allowing us to directly compute the internal stress present within a glass network. We show that the internal stress comprises two main contributions: (i) a residual entropic stress that depends on the cooling rate and (ii) an intrinsic topological stress resulting from the over-constrained nature of the glass. Overall, these results provide a microscopic picture for the structural instability of over-constrained glasses.

OriginalsprogEngelsk
Artikelnummer100013
TidsskriftJournal of Non-Crystalline Solids: X
Vol/bind1
ISSN2590-1591
DOI
StatusUdgivet - mar. 2019

Fingerprint

residual stress
Molecular dynamics
Residual stresses
molecular dynamics
Glass
glass
Computer simulation
simulation
Constraint theory
sodium silicates
Silicates
degrees of freedom
Sodium
Cooling
cooling

Citer dette

@article{b5f60ba17d2143909183eb8371df0950,
title = "Quantifying the internal stress in over-constrained glasses by molecular dynamics simulations",
abstract = "Topological constraint theory classifies network glasses into three categories, viz., flexible, isostatic, and stressed–rigid, where stressed–rigid glasses have more topological constraints than atomic degrees of freedom. Such over-constrained glasses are expected to exhibit some internal stress due to the competition among the redundant constraints. However, the nature and magnitude of this internal stress remain poorly characterized. Here, based on molecular dynamics simulations of a stressed–rigid sodium silicate glass, we present a new technique allowing us to directly compute the internal stress present within a glass network. We show that the internal stress comprises two main contributions: (i) a residual entropic stress that depends on the cooling rate and (ii) an intrinsic topological stress resulting from the over-constrained nature of the glass. Overall, these results provide a microscopic picture for the structural instability of over-constrained glasses.",
author = "Xin Li and Weiying Song and Smedskj{\ae}r, {Morten Mattrup} and Mauro, {John C.} and Mathieu Bauchy",
year = "2019",
month = "3",
doi = "10.1016/j.nocx.2019.100013",
language = "English",
volume = "1",
journal = "Journal of Non-Crystalline Solids: X",
issn = "2590-1591",
publisher = "Elsevier",

}

Quantifying the internal stress in over-constrained glasses by molecular dynamics simulations. / Li, Xin; Song, Weiying; Smedskjær, Morten Mattrup; Mauro, John C.; Bauchy, Mathieu.

I: Journal of Non-Crystalline Solids: X, Bind 1, 100013, 03.2019.

Publikation: Bidrag til tidsskriftTidsskriftartikelForskningpeer review

TY - JOUR

T1 - Quantifying the internal stress in over-constrained glasses by molecular dynamics simulations

AU - Li, Xin

AU - Song, Weiying

AU - Smedskjær, Morten Mattrup

AU - Mauro, John C.

AU - Bauchy, Mathieu

PY - 2019/3

Y1 - 2019/3

N2 - Topological constraint theory classifies network glasses into three categories, viz., flexible, isostatic, and stressed–rigid, where stressed–rigid glasses have more topological constraints than atomic degrees of freedom. Such over-constrained glasses are expected to exhibit some internal stress due to the competition among the redundant constraints. However, the nature and magnitude of this internal stress remain poorly characterized. Here, based on molecular dynamics simulations of a stressed–rigid sodium silicate glass, we present a new technique allowing us to directly compute the internal stress present within a glass network. We show that the internal stress comprises two main contributions: (i) a residual entropic stress that depends on the cooling rate and (ii) an intrinsic topological stress resulting from the over-constrained nature of the glass. Overall, these results provide a microscopic picture for the structural instability of over-constrained glasses.

AB - Topological constraint theory classifies network glasses into three categories, viz., flexible, isostatic, and stressed–rigid, where stressed–rigid glasses have more topological constraints than atomic degrees of freedom. Such over-constrained glasses are expected to exhibit some internal stress due to the competition among the redundant constraints. However, the nature and magnitude of this internal stress remain poorly characterized. Here, based on molecular dynamics simulations of a stressed–rigid sodium silicate glass, we present a new technique allowing us to directly compute the internal stress present within a glass network. We show that the internal stress comprises two main contributions: (i) a residual entropic stress that depends on the cooling rate and (ii) an intrinsic topological stress resulting from the over-constrained nature of the glass. Overall, these results provide a microscopic picture for the structural instability of over-constrained glasses.

U2 - 10.1016/j.nocx.2019.100013

DO - 10.1016/j.nocx.2019.100013

M3 - Journal article

VL - 1

JO - Journal of Non-Crystalline Solids: X

JF - Journal of Non-Crystalline Solids: X

SN - 2590-1591

M1 - 100013

ER -