Investigation of the atomic structure and structural transformation in mullite glass under densification

IF 1.6 4区物理与天体物理 Q3 PHYSICS, CONDENSED MATTER

The European Physical Journal B Pub Date : 2025-04-01 DOI:10.1140/epjb/s10051-025-00903-8

Dung Tri Pham, Lan Thi Mai, Ha Thi Thanh Nguyen, Hong Van Nguyen

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Abstract

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.