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Analytical model of the network topology and rigidity of calcium aluminosilicate glasses |
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| Authors: | Kai Yang Yushu Hu Zhou Li N. M. Anoop Krishnan Morten M. Smedskjaer Christian G. Hoover John C. Mauro Gaurav Sant Mathieu Bauchy |
| Affiliation: | 1. Physics of AmoRphous and Inorganic Solids Laboratory (PARISlab), University of California, Los Angeles, CA, USA;2. Department of Civil Engineering, Indian Institute of Technology Delhi, New Delhi, India;3. Department of Chemistry and Bioscience, Aalborg University, Aalborg, Denmark;4. School of Sustainable Engineering and the Built Environment, Arizona State University, Tempe, AZ, USA;5. Department of Materials Science and Engineering, Pennsylvania State University, University Park, PA, USA;6. Laboratory for the Chemistry of Construction Materials (LC2), Department of Civil and Environmental Engineering, University of California, Los Angeles, CA, USA Department of Materials Science and Engineering, University of California, Los Angeles, CA, USA Institute for Carbon Management, University of California, Los Angeles, CA, USA |
| 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. |
| Keywords: | calcium aluminosilicate molecular dynamics topological constraint theory |