Journal
JOURNAL OF THE AMERICAN CERAMIC SOCIETY
Volume 104, Issue 8, Pages 3947-3962Publisher
WILEY
DOI: 10.1111/jace.17781
Keywords
calcium aluminosilicate; molecular dynamics; topological constraint theory
Categories
Funding
- Federal Highway Administration [693JJ31950021]
- National Science Foundation [1762292, 1826050, 1826420, 1928538, 1944510]
- Direct For Mathematical & Physical Scien [1944510] Funding Source: National Science Foundation
- Division Of Materials Research [1944510] Funding Source: National Science Foundation
- Division Of Materials Research
- Direct For Mathematical & Physical Scien [1928538] Funding Source: National Science Foundation
- Div Of Civil, Mechanical, & Manufact Inn
- Directorate For Engineering [1826050] Funding Source: National Science Foundation
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The study presents an analytical model derived from classical molecular dynamics simulations to describe the topology of the calcium aluminosilicate ternary system. This model can determine the rigidity state of CAS systems based on composition and temperature, revealing correlations between network topology and glass-forming ability. Glass-forming ability is suggested to be encoded in the network topology of the liquid state rather than the glassy state.
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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