SKM 2021 – scientific programme
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MM: Fachverband Metall- und Materialphysik
MM 2: Topical Session Interface-Dominated Phemomena - Moving Interfaces / Functional Properties
MM 2.5: Talk
Monday, September 27, 2021, 12:15–12:30, H8
Interplay of domain structure and phase transitions in ferroelectric BaTiO3 — Madhura Marathe, Ruben Khachaturyan, Yijing Yang, and •Anna Grünebohm — ICAMS, Ruhr-University Bochum, 44780 Bochum, Germany
Domain walls and phase boundaries are fundamental ingredients of ferroelectrics and strongly influence their functional properties. Although both interfaces have been studied for decades, often only a phenomenological macroscopic understanding has been established and it is now timely to revisit nucleation and the coupling of domains and phase transitions on an atomistic level [1]. We study domain walls in BaTiO3 by means of molecular dynamics simulations based on the effective Hamiltonian approach [2]. We show that domain walls may promote the tetragonal to orthorhombic phase transition [3] and can act as nucleation centers.
[1] A. Grünebohm et al., Interplay of domain structure and phase transitions: theory, experiments and functionality, (2021).
[2] Nishimatsu et al., Phys. Rev. B 78, 104104 (2008).
[3] A. Grünebohm and M. Marathe, Phys. Rev. Mater. 4, 114417 (2020).