Regensburg 2022 – wissenschaftliches Programm
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MM: Fachverband Metall- und Materialphysik
MM 10: Poster Session 1
MM 10.19: Poster
Montag, 5. September 2022, 18:00–20:00, P2
Molecular dynamics analysis of point defects in ferroelectrics — •Takahiro Tsuzuki1, Dilshod Durdiev2, Frank Wendler2, Ryo Kobayashi1, Masayuki Uranagase1, Hikaru Azuma1, and Shuji Ogata1 — 1Nagoya Institute of Technology, Nagoya, Japan — 2Friedrich-Alexander University of Erlangen-Nürnberg, Fürth, Germany
Ferroelectrics are used in many devices such as capacitors. Pb(Zr, Ti)O3 is the most used material in piezoelectric devices but it contains lead which is gradually prohibited using these days because lead is poisonous to human health. BaTiO3, which is a very famous classical ferroelectric and lead-free, is newly focused on because its characteristics improve treated by containing defects. But the mechanism of the effects of the defects is not well understood.
We investigated the effects of point defects, monovacancies, and first and second neighbor divacancies on the domain growth of BaTiO3 with an applied electric field by molecular dynamics simulation using core-shell inter-atomic potential. We found that the first neighbor Ba-O divacancy is the most effective on the domain growth [1]. The sum of the electric field from the divacancy dipole and applied electric field, when they are in the same direction, strongly assist the domain growth.
Phase-field models are powerful tools to investigate ferroelectrics in mesoscale simulation. We obtained parameters, which contain the effect of vacancies mentioned above, for a phase-field model from the molecular dynamics simulation.
[1] Tsuzuki T. et al., J. Appl. Phys. 131, 194101(2022).