Regensburg 2013 – wissenschaftliches Programm

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MM: Fachverband Metall- und Materialphysik

MM 35: Computational Materials Modelling - Phonons & Phase Stability

MM 35.5: Vortrag

Mittwoch, 13. März 2013, 12:45–13:00, H24

Atomistic Modelling of Flexoelectricity in Periclase — Philipp Beck, •Johannes Roth, and Hans-Rainer Trebin — ITAP, Universität Stuttgart

We present a molecular dynamics study of flexoelectricity in periclase. Applying a polarizable effective interaction force field, collective flexoelectric response of an inhomogeneously strained periclase sample can be visualized for the first time. The linear response in periclase is verified by simulations. Two of the linear coupling coefficients can be determined as well as the flexoelectric free energy density as a function of strain gradient. We present a first time modelling of flexoelectric domain building. It turns out that domains in periclase are well separated by a wall of Néel-type.