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

Xin Li, Weiying Song, Morten M. Smedskjaer, John C. Mauro, Mathieu Bauchy

Research output: Contribution to journalArticle

1 Citation (Scopus)

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.

Original languageEnglish (US)
Article number100013
JournalJournal of Non-Crystalline Solids: X
Volume1
DOIs
StatePublished - 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

All Science Journal Classification (ASJC) codes

  • Ceramics and Composites
  • Electronic, Optical and Magnetic Materials
  • Materials Chemistry
  • Condensed Matter Physics

Cite this

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

In: Journal of Non-Crystalline Solids: X, Vol. 1, 100013, 03.2019.

Research output: Contribution to journalArticle

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