Ferroelectric switching at edge dislocations in BaTiO$_3$ modelled at the atomic scale

TL;DR

This study uses atomistic simulations to reveal how edge dislocations in BaTiO₃ influence ferroelectric switching, acting as nucleation sites or pinning centers depending on the electric field direction.

Contribution

It provides the first atomistic insight into how edge dislocations affect ferroelectric switching in BaTiO₃, highlighting the role of dislocation core structure.

Findings

Dislocation cores can either promote or hinder ferroelectric switching.

The coupling between electric field and polarization is strongest when the field aligns with the dislocation Burgers vector.

Dislocation orientation determines whether they act as nucleation centers or pinning sites.

Abstract

Ferroelectric switching governs the functional properties of ferroelectric perovskites. It is widely accepted that this switching depends on domain nucleation and pinning and that these processes can be controlled by the defect structure. However, an atomistic picture of the influence of one important class of defects - dislocations on ferroelectric switching is missing. This is an important gap in knowledge as dislocations cannot be avoided at interfaces and can also be engineered by plastic deformation at high temperatures. Using atomistic simulations, we show how the cores of $\langle100\rangle$ edge dislocations in BaTiO$_3$ can either act as nucleation centers for ferroelectric switching or pin walls depending on the direction of the applied field. The coupling between electric field and polarization is strongest when the field is applied parallel to the Burgers vector of the dislocation.