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Analytical model of the network topology and rigidity of calcium aluminosilicate glasses
Author(s) -
Yang Kai,
Hu Yushu,
Li Zhou,
Krishnan N. M. Anoop,
Smedskjaer Morten M.,
Hoover Christian G.,
Mauro John C.,
Sant Gaurav,
Bauchy Mathieu
Publication year - 2021
Publication title -
journal of the american ceramic society
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.9
H-Index - 196
eISSN - 1551-2916
pISSN - 0002-7820
DOI - 10.1111/jace.17781
Subject(s) - topology (electrical circuits) , rigidity (electromagnetism) , aluminosilicate , ternary operation , materials science , calcium aluminosilicate , network topology , function (biology) , thermodynamics , chemistry , physics , mathematics , computer science , composite material , catalysis , organic chemistry , operating system , combinatorics , programming language , evolutionary biology , biology
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 (Al 2 O 3 ) y (SiO 2 ) 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.