On Molecular Statics Simulation of Ferroelectric Barium Titanate |
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| Authors: | Florian Endres Paul Steinmann |
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| Institution: | Chair of Applied Mechanics, University of Erlangen-Nuremberg, Egerlandstraße 5, 91058 Erlangen, Germany |
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| Abstract: | The present contribution deals with the atomistic modelling of ferroelectric barium titanate. In this context a core-shell model is implemented in a Molecular Static algorithm. Furthermore, Coulomb forces are simulated by the Wolf summation method in order to allow for a small cut off radius. We discuss the core-shell model, molecular statics as a finite elements approach and present some numerical results. (© 2013 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim) |
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