SKM 2021 – wissenschaftliches Programm

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MM: Fachverband Metall- und Materialphysik

MM 2: Topical Session Interface-Dominated Phemomena - Moving Interfaces / Functional Properties

MM 2.5: Vortrag

Montag, 27. September 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).