TY - JOUR
T1 - Analytical model of the network topology and rigidity of calcium aluminosilicate glasses
AU - Yang, Kai
AU - Hu, Yushu
AU - Li, Zhou
AU - Krishnan, N. M.Anoop
AU - Smedskjaer, Morten M.
AU - Hoover, Christian G.
AU - Mauro, John C.
AU - Sant, Gaurav
AU - Bauchy, Mathieu
N1 - Publisher Copyright:
© 2021 The American Ceramic Society
PY - 2021/8
Y1 - 2021/8
N2 - 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.
AB - 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.
KW - calcium aluminosilicate
KW - molecular dynamics
KW - topological constraint theory
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U2 - 10.1111/jace.17781
DO - 10.1111/jace.17781
M3 - Article
AN - SCOPUS:85107104152
SN - 0002-7820
VL - 104
SP - 3947
EP - 3962
JO - Journal of the American Ceramic Society
JF - Journal of the American Ceramic Society
IS - 8
ER -