Molecular dynamics study of ferroelectric domain nucleation and domain switching dynamics

Boddu, V., Endres, F. and Steinmann, P. (2017) Molecular dynamics study of ferroelectric domain nucleation and domain switching dynamics. Scientific Reports, 7, 806. (doi: 10.1038/s41598-017-01002-0) (PMID:28400598) (PMCID:PMC5429757)

Abstract

Ferroelectric materials contain domains of ordered electric dipoles, separated by domain walls, that can undergo polarisation switching under externally applied electric fields. The domain switching dynamics in ferroelectric materials plays an essential role in their application to electronic and electro-optic de- vices. Previous studies suggest that the switching occurs largely through domain wall motion which is explained from the viewpoint of statistical physics on surface growth as the behaviour of a pinned elas- tic interface. We perform molecular dynamics simulations to investigate the domain switching process and quantitatively estimate the switching speed of anti-parallel 180° domains in ferroelectric, tetragonal BaTiO3 perfect single crystals at room temperature using the core-shell model. We observe an unprece- dented, non-linear increase in the domain switching speed caused by the nucleation of new domains within the switching domain. We determine the strength of the electric field to evoke nucleation of new domains and show that the nucleated domains diffuse into nearby favourable domains when the electric field is removed. Furthermore, we discuss the prominence of domain nucleations during ferroelectric switching.

• Item Type: Articles
• Additional Information: The authors would like to thank the German Research Foundation (DFG) for the financial support of this project under the research group project FOR 1509 Ferroic Functional Materials. The third author also gratefully acknowledges the support by the Cluster of Excellence “Engineering of Advanced Materials”, Research Area A3.
• Status: Published
• Refereed: Yes
• Glasgow Author(s) Enlighten ID: Steinmann, Professor Paul
• Authors: Boddu, V., Endres, F., and Steinmann, P.
• College/School: College of Science and Engineering > School of Engineering > Infrastructure and Environment
• Journal Name: Scientific Reports
• Publisher: Nature Research
• ISSN: 2045-2322
• ISSN (Online): 2045-2322
• Copyright Holders: Copyright © 2017 The Authors
• First Published: First published in Scientific Reports 7:806
• Publisher Policy: Reproduced under a Creative Commons License