Abstract
Based on the energy-minimization method in molecular simulation, the origin of piezoelectricity in β-phase PVDF crystals was investigated. Simulation results indicated that under the action of a constant applied voltage, PVDF crystal would be stretched or compressed, dependent on the orientation of dipoles and the polarity of the applied voltage. Our simulation confirmed that piezoelectricity in polymers would be mostly attributed to the dimensional effect. Piezoelectric coefficient calculated from our model was well consistent with experimental data, which showed the credibility of this model.
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