Visualisation-based analysis of structure and dynamics of liquid aluminosilicate under compression

ABSTRACT

Structure and dynamics of liquid aluminosilicate (Al₂O₃–2SiO₂, abbreviated as AS2) are investigated by molecular dynamics (MD) simulation and visualisation. The local structural characteristics are analysed via topology statistics of basic structural units TO_n and OT_m (T = Si, Al; n = 3, 4, 5, 6; m = 2, 3, 4, 5). The amount distribution as well as spatial distribution of the basic structural units under compression is also clarified. Regarding the intermediate range order, the amount and spatial distribution of all types of OT_m linkages as well as the bond statistics (corner-, edge-, and face-sharing) between two adjacent TO_n units are investigated in detail. The self-diffusion of Si, Al, and O is calculated via mean square displacement (MSD). The anomalous diffusion is explained in detail in relationship to structural characteristics. The structural and dynamical heterogeneities, micro-phase separation, and liquid–liquid phase transition are also discussed in this work.

KEYWORDS:

• Topology statistics
• spatial distribution
• micro-phase separation
• diffusion

Acknowledgement

This research is funded by Vietnam National Foundation for Science and Technology Development (NAFOSTED) under grant number: 103.05-2014.40.

Disclosure statement

No potential conflict of interest was reported by the authors.