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
a
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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.
