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KFM: Fachverband Kristalline Festkörper und deren Mikrostruktur
KFM 14: Poster
KFM 14.24: Poster
Mittwoch, 19. März 2025, 17:00–18:30, P1
Theoretical Investigation of [100] Edge Dislocations in Ferroelectric Perovskites — •Himal Wijekoon1, Pierre Hirel2, and Anna Grünebohm1 — 1Interdisciplinary Center for Advanced Materials Simulation (ICAMS) and Center for Interface-Dominated High-performance Materials (ZGH), Ruhr Universität Bochum, Germany — 2Université de Lille, CNRS, INRAE, Centrale Lille, UMET, F-59000 Lille, France
Ferroelectric switching is critically influenced by nucleation and pinning at defects within the material. Despite their significance particularly at strained interfaces, the role of dislocations on switching is however largely unexplored. We employ atomistic core-shell potentials [1] to demonstrate that edge dislocations can facilitate domain nucleation and reduce the coercive field. These findings suggest that a more comprehensive understanding of these defects could lead to improved material performance.
[1] M. Sepliarsky, A. Asthagiri, S.R. Phillpot, M.G. Stachiotti, and R.L. Migoni, Atomic-level simulation of ferroelectricity in oxide materials, Current Opinion in Solid State and Materials Science, 9(3):107-113, June 2005.
Keywords: Ferroelectric switching; Domain nucleation; Edge dislocations; Core-shell models; Molecular dynamics