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Dynamic structural evolution during melt-quenching as a predictor of glass-forming ability
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DOI：10.1016/j.jnoncrysol.2026.124139.png)
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Abstract
En 中文
The glass-forming ability (GFA) refers to a material’s capacity to form a non-crystalline structure upon quenching from the melt state. Accurate prediction of GFA for a given composition is critical for glass science and technology, yet it remains a significant challenge. Although various empirical criteria have been proposed, they are typically inherently post hoc, relying on thermodynamic features of existing glasses, such as glass transition temperature Tg and crystallization temperature Tc. In this study, we introduce a GFA descriptor that is solely based on the dynamic structural evolution of the melt during cooling, thus offering prior predictive power for GFA determination. Focusing on the industrially important CaO–Al2O3–SiO2 (CAS) system as a model, we track the atomic-scale structural reorganization during melt-quenching for 30 CAS compositions using classical molecular dynamics simulations. Quantitative structural changes are extracted via a Dynamic Time Warping analysis of structural correlation functions. Our results demonstrate that the structural stability with temperature (so-called structure-temperature susceptibility) is intimately correlated with GFA. Specifically, compositional regimes with low structure-temperature susceptibility are good glass formers, as determined by mapping previously reported glass compositions. In contrast, compositions with high susceptibility exhibit a strong inclination toward crystallization, as further verified experimentally herein. This work thus establishes structure-temperature susceptibility as an effective and insightful descriptor for GFA, offering a valuable guideline for the rational design of novel functional glasses.
Keywords:
glass-forming ability
structural evolution
molecular dynamics
CaO–Al2O3–SiO2 system
structure-temperature susceptibility
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1.9W
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3.3W
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