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Journal of Materials Science

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05-07-2022 | Electronic materials

Molecular dynamics study of domain switching dynamics in KNbO₃ and BaTiO₃

Authors: Rajan Khadka, Pawel Keblinski

Published in: Journal of Materials Science | Issue 27/2022

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Abstract

In this work, we use molecular dynamics (MD) simulations to investigate factors affecting polarization switching dynamics in the single domain and 180° bidomain models of BaTiO₃ (BTO) and KNbO₃ (KNO). In a single domain study for both materials, we observed that the hysteresis loop, while present in low-temperature phases, is essentially non-existent in the highest temperature non-cubic phase. We attribute this behavior to large spontaneous local polarization fluctuations leading to the effective elimination of the nucleation barrier that we observe. Interestingly, in the case of the bidomain structure, while we observe domain migration driven by the electric field, new domain nucleation is severely suppressed at high fields compared with single domain simulations. This behavior is explained by the suppression of simulation cell fluctuations due to the presence of the two domains. We give further credence to this conjecture by demonstrating that the artificial suppression of simulation cell dimension fluctuations in the case of a single domain switching also suppresses new domain nucleation. In this context, we discuss the role of size effects on polarization switching and phase changes in MD simulations.

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Title: Molecular dynamics study of domain switching dynamics in KNbO3 and BaTiO3
Authors: Rajan Khadka
Pawel Keblinski
Publication date: 05-07-2022
Publisher: Springer US
Published in: Journal of Materials Science / Issue 27/2022
Print ISSN: 0022-2461
Electronic ISSN: 1573-4803
DOI: https://doi.org/10.1007/s10853-022-07407-1

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