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Rigidity theory of glass: Determining the onset temperature of topological constraints by molecular dynamics

https://doi.org/10.1016/j.jnoncrysol.2020.120614

Hu, Yushu; Liu, Zegao; Yang, Kai; Krishnan, N M; Smedskjaer, Morten M.; Sant, Gaurav; Bauchy, Mathieu (February 2021, Journal of Non-Crystalline Solids)
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Glass relaxation and hysteresis of the glass transition by molecular dynamics simulations

https://doi.org/10.1103/PhysRevB.98.104205

Liu, Zegao; Hu, Yushu; Li, Xin; Song, Weiying; Goyal, Sushmit; Micoulaut, Matthieu; Bauchy, Mathieu (September 2018, Physical Review B)
Analytical model of the network topology and rigidity of calcium aluminosilicate glasses

https://doi.org/10.1111/jace.17781

Yang, Kai; Hu, Yushu; Li, Zhou; Krishnan, N_M_Anoop; Smedskjaer, Morten_M; Hoover, Christian_G; Mauro, John_C; Sant, Gaurav; Bauchy, Mathieu (April 2021, Journal of the American Ceramic Society)

Abstract Topological constraint theory (TCT) has enabled the prediction of various properties of oxide glasses as a function of their composition and structure. However, the robust application of TCT relies on accurate knowledge of the network structure and topology. Here, based on classical molecular dynamics simulations, we derive a fully analytical model describing the topology of the calcium aluminosilicate [(CaO)_x(Al₂O₃)_y(SiO₂)₁₋_x₋_y, CAS] ternary system. This model yields the state of rigidity (flexible, isostatic, or stressed‐rigid) of CAS systems as a function of composition and temperature. These results reveal the existence of correlations between network topology and glass‐forming ability. This study suggests that glass‐forming ability is encoded in the network topology of the liquid state rather than that of the glassy state.
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