Structure and dynamics of liquid and amorphous Al₂O₃.2SiO₂

Abstract

Structural properties of liquid and amorphous Al2O3.2SiO2 (denoted as AS2) have been studied in a model containing 3025 particles under periodic boundary conditions with the Born-Mayer type pair potentials. Models have been obtained by cooling from the melt via molecular dynamics (MD) simulation. Structural properties of an amorphous model obtained at the temperature of 350 K have been analyzed in details through the partial radial distribution functions (PRDF), coordination number distribution, bond-angle distributions and interatomic distances. Calculations show that calculated data agree well with the experimental ones and with those obtained previously in other simulation works. The evolution of structure upon cooling from the melt was observed and discussed. We found a clear evidence of the existence of triclusters in the system. Diffusion constant of particles has been calculated and discussed. Calculations presented that the temperature dependence of diffusion constant D of components in the system shows an Arrhenius law at temperatures ranged from 2450 K to 4200 K and it shows a power law, , at higher temperatures.