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.

关键词： α-β phase transition molecular dynamics quartz

作者: Yonghong CHENG Naidong LUO Xiaojun XIE Mang LI Lili JIANG sujiao YU

作者单位: State Key Lab of Electrical Insulation and Power Equipment, Xian Jiaotong University Xian, 710049, China

会议类型: 国际会议

会议名称: 第九届电介质材料性能与应用国际会议(The 9th International Conference on Properties and Applications of Dielectric Materials)

会议地点: 哈尔滨

会议语种:英文

页码: 378-381

在线出版日期: 2009-07-19（万方平台首次上网日期，不代表论文的发表时间）