TY - JOUR
T1 - Quantifying the internal stress in over-constrained glasses by molecular dynamics simulations
AU - Li, Xin
AU - Song, Weiying
AU - Smedskjaer, Morten M.
AU - Mauro, John C.
AU - Bauchy, Mathieu
N1 - Publisher Copyright:
© 2019 The Authors
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.
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U2 - 10.1016/j.nocx.2019.100013
DO - 10.1016/j.nocx.2019.100013
M3 - Article
AN - SCOPUS:85062300152
SN - 2590-1591
VL - 1
JO - Journal of Non-Crystalline Solids: X
JF - Journal of Non-Crystalline Solids: X
M1 - 100013
ER -