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Thermal and mechanical properties of silica

SiliziumA full description of quartz’s phase transitions and its interesting dielectric properties (such as piezoelectricity and optical activity) requires a realistic incorporation of the local electric fields and polarizations into the force fields. One of my students, Daniel Herzbach, incorporated these features into the simulations and the role of the dipoles becomes clearly visible in the picture above. It shows the average structure of high and low quartz and includes the average local dipoles as arrows on the oxygen atoms.