Topological hardening through oxygen triclusters in calcium aluminosilicate glasses

Molecular dynamics simulations and topological constraint theory are used to study the impact of oxygen triclusters in the calcium aluminosilicate glass system at ratios of 0.6, 1, 1.5, 2, and 4 [Al2O3]/[CaO]. Negligible percentages (less than ~3%) of five‐coordinated Al structures are found at all...

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Veröffentlicht in:	Journal of the American Ceramic Society 2021-12, Vol.104 (12), p.6183-6193
Hauptverfasser:	Welch, Rebecca S., Lee, Kuo‐Hao, Wilkinson, Collin J., Ono, Madoka, Bragatto, Caio B., Mauro, John C.
Format:	Artikel
Sprache:	eng
Schlagworte:	Aluminosilicates Aluminum oxide Aluminum silicates calcium aluminosilicate glass Calcium oxide Constraint modelling Glass transition temperature Hardness Modulus of elasticity Molecular dynamics oxygen triclusters topological constraint theory Topology
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