Molecular dynamics simulation for the rapid solidification process of MgO–Al2O3–SiO2 glass–ceramics

A molecular dynamics simulation method was used to study the effects of the microstructure on the solidification process of different cooling rates in the MgO–Al2O3–SiO2 glass–ceramics with cordierite as the main crystalline phase. The reasons for changes in the microstructure during the solidification process were analysed by the radial distribution function curve, the bond angular distribution, the coordination number and the volume changes. The results showed that the cooling rate greatly affected the crystallisation process and the glass transition process. When the cooling rate was too fast, the atoms could not undergo a massive displacement before they were “frozen”, and the ability of atoms to achieve an equilibrium position was limited. Some amorphous phases were formed as a result of the disorder of the atomic arrangement, then some crystalline phase precipitated from the vitreous, and a glass–ceramic material was eventually formed.

► Cooling rate greatly affected the crystallisation process.
► Al and Si existed in the form of an AlO4 tetrahedron and a SiO4 tetrahedron.
► SiO4 tetrahedron is more stable than the AlO4 tetrahedron.