α-β Phase Transition of quartz Based on Molecular Dynamics Simulations

摘要

α-β phase transition of quartz has a strong impact on its dielectric properties. This paper introduces molecular dynamics to simulate the phase transition of α-β quartz. Firstly, build the α-quartz model, and then simulate the dynamical property in ensemble NPT at different temperatures. With varied temperatures, the values of structure properties like bond length and bond angle were changed. The changes are distinct near the α-β phase transition temperature. At the same time, the other parameters like density and so on were also changed in the process. By analyzing the changes of these parameters, we can obtain the temperature of phase transition. This simulation temperature is consistent with the experiment data. Findings in this paper may present useful information for processing of the SiO2 phase transition.