Monte Carlo simulations of ferroelectric properties based on a microscopic model for PVDF

Abstract

AbstractFerroelectricity can be found in the organic vinylidene fluoride polymer (PVDF) which consists of the polar – [CH2–CF2]n – units. This material shows both orientational and electronic polarisation. Thus, the ferroelectric PVDF can be modelled by an interacting system which consists of permanent dipoles and field‐induced point dipoles. The orthorhombic dipole system is placed between two coplanar electrodes. All electrostatic dipole–dipole interactions are considered and the electrodes are taken into account using the method of image dipoles. Based on thermally activated pro‐ cesses, the permanent dipoles fluctuate in double well potentials according to the Boltzmann statistics. The numerical calculations are based on deterministic local field computations and on weighted probabilistic dynamic Monte Carlo steps. In this paper, we focus on the simulation of typical ferroelectric properties like hysteresis effects, the ferroelectric‐paraelectric phase transition at the Curie‐temperature, and the switching curves from the negative remanent polarisation to positive values. (© 2008 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)