Abstract
AbstractSmart materials are of great interest not only for scientific, but also for technological reasons due to ongoing miniaturization and rapid developments in manufacturing technologies of nanocomponents [1]. Therefore, simulations on the nanometer length scale are becoming more important in order to fundamentally understand and predict the complex material behavior of ferroelectric nanocomponents, such as ferroelectric nanofilms or nanowires. We apply a previously developed extended molecular statics algorithm [2] to simulate ferroelectric barium titanate nanofilms. The algorithm is able to also consider mechanical stress explicitly whereas most molecular simulations of ferroelectrics are restricted to NVT‐ensembles. We simulate a stress relaxed ultra thin barium titanate film and apply compressive strain in order to investigate size effects of ferroelectric nanofilms. (© 2016 Wiley‐VCH Verlag GmbH & Co. KGaA, Weinheim)
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