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Structural properties of simulated liquid and amorphous aluminium silicates

The structural properties of liquid and amorphous aluminium silicates have been studied using the molecular dynamics (MD) method. Simulations were done in the basic cube under periodic boundary containing 3024, 3025 and 3029 ions for 2Al2O3. SiO2 (A2S), Al2O3. SiO2 (AS) and Al2O3.2SiO2 (AS2) models, respectively. The composition dependence of the structural properties of the systems was found through interatomic distances, coordination number distribution and defect distribution. The evolution of structure upon cooling from the melt of the AS was observed and discussed. Calculations show that the calculated data agree well with the experimental ones and with those obtained previously in other simulation works. Moreover, we found clear evidence of the existence of triclusters and the composition dependence of triclusters was studied for the amorphous state at a temperature of 350 K.