The study of structure and dynamics of liquid Al₂O₃·2SiO₂ at higher temperatures

ABSTRACT

In this paper, we investigated the structure and dynamics of liquid Al₂O₃·2SiO₂ (AS2) by molecular dynamics simulation and visualization of simulation data. The local structural characteristics are considered through topology statistics of basic structural TO_n and OT_m units (T is Si or Al; n = 3, 4, 5; m = 1, 2, 3). The amount of distribution, as well as the spatial distribution of basic structural units at higher temperature, is also clarified. The intermediate-range order structure, the amount and spatial distribution of all types of OT_m linkages are investigated in detail. The self-diffusion of Si, Al and O atoms is calculated through mean square displacement. The variation of diffusion coefficients is explained in relation to the structural characteristics. The structural and dynamical heterogeneities and micro-phase separation are also discussed in this paper.

KEYWORDS:

• Visualization
• spatial distribution
• micro-phase separation
• self-diffusion
• basic structural units

Disclosure statement

No potential conflict of interest was reported by the authors.

Additional information

Funding

This research is funded by the Vietnam National Foundation for Science and Technology Development (NAFOSTED) under grant number 103.02-2018.312.