On molecular statics simulations of ferroelectric functional materials

Abstract

The simulation of ferroelectric materials on the atomistic length scale is getting more and more important due to recent advancements in related manufacturing technologies. Therefore, we present an extended molecular statics algorithm in order to not only compute equilibrium configurations efficiently but also to consider the deformation of a discrete particle system due to macroscopic stress. Furthermore, we discuss the impact of mechanical stress and strain on the spontaneous polarization and the magnitude of the coercive field of a ferroelectric barium titanate system. (© 2015 Wiley‐VCH Verlag GmbH & Co. KGaA, Weinheim)