Molecular Dynamics Simulation to Investigate the Effect of Al2O3 Doping and Compression on the Structural Properties of Aluminium Silicate Glass

Abstract

In this paper, we have performed molecular dynamics simulation to investigate the effect of Al2O3 doping and compression on the structural properties of aluminium silicate (AS2) glass. The structural properties are examined via TOx units, OTy linkages, the average bond angle distributions, order parameters, and cluster function. The result shows that the network structure of AS2 is mainly built by TOx units and OTy linkages (T = Si or Al, x = 3-7, y = 2-4). We found that in AS2 glass, the subnet structure performed by the perfect SiOx units is not transfigured. Meanwhile, the AlOx units are significantly distorted. The structural organization of the SiO4-network in AS2 glass is not dependent on Al2O3doping. Moreover, the degree of structural homogenous significantly depends on compression. In the range of 15–25 GPa, the structural homogenous of AS2 is caused by the mobility of all atoms, tightly related to the glass-glass transition. Our work is expected to support finding the AS2 compositions that can produce hard and damage-tolerant glasses in the higher pressure region. Doi: 10.28991/HEF-2022-03-02-03 Full Text: PDF