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

Dung Tri Pham, Lan Thi Mai (), Ha Thi Thanh Nguyen and Hong Nguyen
Additional contact information
Dung Tri Pham: Hanoi University of Science and Technology
Lan Thi Mai: Hanoi University of Science and Technology
Ha Thi Thanh Nguyen: Hanoi University of Science and Technology
Hong Nguyen: Hanoi University of Science and Technology

The European Physical Journal B: Condensed Matter and Complex Systems, 2025, vol. 98, issue 4, 1-10

Abstract: 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. Graphical abstract

Date: 2025
References: View complete reference list from CitEc
Citations:

Downloads: (external link)
http://link.springer.com/10.1140/epjb/s10051-025-00903-8 Abstract (text/html)
Access to the full text of the articles in this series is restricted.

Related works:
This item may be available elsewhere in EconPapers: Search for items with the same title.

Export reference: BibTeX RIS (EndNote, ProCite, RefMan) HTML/Text

Persistent link: https://EconPapers.repec.org/RePEc:spr:eurphb:v:98:y:2025:i:4:d:10.1140_epjb_s10051-025-00903-8

Ordering information: This journal article can be ordered from
http://www.springer.com/economics/journal/10051

DOI: 10.1140/epjb/s10051-025-00903-8

Access Statistics for this article

The European Physical Journal B: Condensed Matter and Complex Systems is currently edited by P. Hänggi and Angel Rubio

More articles in The European Physical Journal B: Condensed Matter and Complex Systems from Springer, EDP Sciences
Bibliographic data for series maintained by Sonal Shukla () and Springer Nature Abstracting and Indexing ().