https://doi.org/10.1140/epjb/s10051-025-00903-8
Regular Article - Solid State and Materials
Investigation of the atomic structure and structural transformation in mullite glass under densification
Faculty of Engineering Physics, Hanoi University of Science and Technology, Hanoi City, Vietnam
Received:
11
November
2024
Accepted:
17
March
2025
Published online:
1
April
2025
This work reports the application of Classical Molecular Dynamics simulation to elucidate the atomic structure and process of structural transformation in mullite glass (g-3Al2O3·2SiO2) at 600 K. Under densification, g-3Al2O3·2SiO2 undergoes a structural transformation from a disordered state (low-density phase, with four-coordinated Si and Al at a density of 2.41 g/m3) to a more ordered state (high-density phase, with six-coordinated Si and six- and seven-coordinated Al at a density of 4.06 g/cm3). By structural visualization and analysis of various characteristics, such as the pair correlation functions, coordination number (CN), running CN of Si–O/Al–O, oxygen packing fraction (OPF), and ring statistics, we identified the structural phase transition point at 6 GPa, which corresponds to a mullite glass density of 3.80 g/cm3 and an OPF of 0.5595. The DBSCAN clustering algorithm is applied to identify the polyamorphism and density heterogeneity in g-3Al2O3·2SiO2 under compression.
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Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law.
