Dresden 2026 – wissenschaftliches Programm
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FM: Fachverband Funktionsmaterialien
FM 11: Poster Session Functional Materials
FM 11.6: Poster
Dienstag, 10. März 2026, 18:00–20:30, P4
Ferroelectric switching at edge dislocations in BaTiO3 modelled at the atomic scale — •Himal Wijekoon1,2, Pierre Hirel3, and Anna Grünebohm1,2 — 1Interdisciplinary Centre for Advanced Materials Simulation (ICAMS) and Center for Interface-Dominated High Performance Materials (ZGH), Ruhr-University Bochum, Universitätsstr 150, 44801 Bochum, Germany — 2Faculty of Physics and Astronomy, Ruhr-University Bochum, Universitätsstr 150, 44801 Bochum, Germany — 3Univ. Lille, CNRS, INRAE, Centrale Lille, UMR 8207 - UMET - Unité Matériaux et Transformations, F-59000 Lille, France
Domain nucleation and switching largely govern the functional properties of ferroelectric perovskites. Consequently, one can utilize defects to tailor domain switching and thereby tune the functional properties of these materials. While previous studies have mainly focused on switching in pristine pervoskite materials, the influence of defects, particularly dislocations, on domain nucleation and switching remains insufficiently understood. Using molecular static simulations, we show that ⟨100⟩ edge dislocations cores in barium titanate can serve as domain nucleation sites. By applying an external electric field in three different orientations relative to the Burgers vector and dislocation line, we show how domain nucleation and subsequent growth occurs in dislocations-induced strain variations. Our simulations reveal that the coupling between electric field and polarization is strongest when the field is applied parallel to the Burgers vector.
Keywords: Ferroelectricity; Dislocations; Domain Switching; Domain nucleation; Atomistic simulations