The effect of CaO(MgO) on the structure and properties of aluminosilicate system by molecular dynamics simulation

The effect of CaO and MgO on the structure and properties of aluminosilicate systems were simulated by molecular dynamics method. The local structural order, bonding networks, fluidity, free running temperature and potential energy were analyzed. By comparison, the effects of CaO and MgO on the short-range ordering of aluminosilicates are essentially the same at the same mass fraction. However, in terms of network structure, the damage of the aluminosilicate by MgO is obviously stronger than that of CaO. And the degree of polymerization of magnesium aluminosilicate systems is significantly higher than that of calcium aluminosilicate. The diffusion coefficient of each atom is also higher and the corresponding viscosity is lower in the MgO-Al2O3-SiO2 system. With the increase of metal oxide content, the free running temperature of both systems showed a decreasing trend and the potential energy showed an increasing trend. This paper also fits the linear relationship between potential energy and free running temperature. By comprehensive comparison, under the same mass fraction, the effect of MgO on the aluminosilicate system is stronger than that of CaO.