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alpha-beta phase transition of quartz has a strong impact on its dielectric properties. This paper introduces molecular dynamics to simulate the phase transition of alpha-beta quartz. Firstly, build the alpha-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...
In quartz system, conductivity property, to a great extent, depends on defects, including intrinsic and extrinsic defects. In this paper, we introduce the different defects into quartz system. And then defect formation energies are calculated based on density functional theory. From the computed results, the positions and concentration of defects in quartz can be obtained. We also apply the molecular...
In this paper, we establish the different defects species and the different charge states models, including the intrinsic and extrinsic defects, in the alpha-quartz system. The models for different defects have been optimized within the first principles. Furthermore, the formation energies for defect structures in the alpha-quartz system have been computed. We can deduce the easiest generated defect...
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