Molecular Dynamics Simulations of Piezoelectric Materials for Energy Harvesting Applications
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The previously proposed polarizable charge equilibrium (PQEq) force field model is parameterized for studying lead titanate (PT), lead zirconate (PZ), and their alloys: lead zirconate titanate (PZT). Several molecular dynamics (MD) simulations are performed to assess the degree of accuracy of the model. The phase transition temperatures, which are generally inaccurate in MD, are shown to be similar to experimental measurements. Also, the calculation of the ferroelectric hysteretic behavior, including the spontaneous polarization, saturated polarization and coercive fields, with extended MD is shown to give a qualitatively correct comparison between PT and PZT. The accuracy of the electronic properties in PQEq leads to direct application to a range of interesting problems such as enhanced properties of piezo- and ferro-electric nanostructures and the kinetics of domain walls in these materials. © (2014) Trans Tech Publications, Switzerland.
author list (cited authors)
Haskins, J. B., Kinaci, A., & Çağın, T.