Molecular Dynamics Simulation of Electrostatic Structural Phase Transition in Ferroelectric Poly(vinylidene fluoride)

Molecular dynamics simulations have been performed for a model crystal of ferroelectric poly(vinylidene fluoride) to examine the effects of the long-range part of the electrostatic interaction on the crystal structure and the polarization. The initial polar structure of the form-I crystal is transformed spontaneously to a nonpolar crystal structure in the absence of the long-range part of the electrostatic interaction. The significant role of the electrostatic interaction on the order of dipoles is demonstrated for this ferroelectric polymer.