Dresden 2026 – scientific programme
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FM: Fachverband Funktionsmaterialien
FM 15: Nanoscale Probing of Functional Properties
FM 15.3: Talk
Wednesday, March 11, 2026, 15:30–15:45, BEY/0E40
A novel Approach to parametrize a ferroelectric Phase-Field Model from atomistic Simulation Data — •Frank Wendler1, Dilshod Durdiev2, Xuejian Wang1, Hikaru Azuma3, Takahiro Tsuzuki3, Tomohiro Ogawa3, Ryo Kobayashi3, Masayuki Uraganase4, Shuji Ogata3, and Michael Zaiser1 — 1Institute of Materials Simulation, FAU Erlangen-Nürnberg, Dr.-Mack-Str. 77, 90762 Fürth, Germany — 2Division Mechanics of Functional Materials, TU Darmstadt, Germany — 3Physical Science and Engineering Department, Nagoya Institute of Technology, Japan — 4RIKEN Center for Biosystems Dynamics Research, Japan
Based on molecular dynamics simulations using a core-shell potential for polarization switching in ferroelectric BaTiO3 (BTO) with and without vacancy defects, a parametrization framework for phase-field simulations is established. Crucial material properties such as elastic and piezoelectric tensor components, kinetic coefficients, as well as domain wall characteristics are extracted from the MD results to adjust the anisotropic gradient energy. The 6th order Landau polynomial coefficients are derived from statistical analysis of polarization switching data, including the activation parameters for BTO that govern domain nucleation. The proposed energy landscape favours polarization switching in two subsequent 90° steps over 180° switching, which was observed experimentally and in recent MD simulations. The method is important for phase-field simulations of domain nucleation and domain wall motion in presence of point defects carrying mono- or dipolar electric fields as well as elastic strain fields.
Keywords: Ferroelectrics; Phase-Field Model; Molecular Dynamics; Polarization Switching