Permissible domain walls in monoclinic MAB ferroelectric phases

TL;DR

This paper formulates the geometrical laws governing permissible domain walls in monoclinic MAB ferroelectric phases, aiding understanding of complex microstructures and their role in functional properties of perovskite oxides.

Contribution

It provides a comprehensive catalogue and analytical expressions for permissible domain walls in monoclinic MAB phases, expanding understanding of their microstructural configurations.

Findings

Identified 84 types of permissible domain walls connecting 12 monoclinic domains.

Derived analytical expressions for domain wall orientations and Bragg peak separations.

Classified domain walls into fixed Miller index (W-walls) and variable Miller index (S-walls).

Abstract

The concept of monoclinic ferroelectric phases has been extensively used over recent decades for the understanding of ferroelectric materials. Monoclinic phases have been actively invoked to describe the phase boundaries such as Morphotropic Phase Boundary in functional perovskite oxides. These phases are believed to play the major role in the enhancement of functional properties such as dielectricity and electromechanical coupling through rotation of spontaneous polarization and modification of the rich domain microstructures. Unfortunately, such microstructures remain poorly understood due to the complexity of the subject. The goal of this work is to formulate the geometrical laws behind the monoclinic domain microstructures. Specifically, we implement the result of our previous work (Gorfman et al, 2022) to catalogue and outline some properties of permissible domain walls that connect strain domains with monoclinic (MAB type) symmetry, occurring in ferroelectric perovskite oxides. The term permissible (Fousek & Janovec, 1969) pertains to the domain walls, connecting a pair of strain domains without a lattice mismatch. We found that 12 monoclinic domains may form pairs connected along 84 types of permissible domain walls. These contain 48 domain walls with fixed Miller indices (known as W-walls) and 36 domain walls whose Miller indices may change when free lattice parameters change as well (known as S-walls). We provide simple analytical expressions for the orientation of these domain walls, the matrices of transformation between crystallographic basis vectors and for the separation between Bragg peaks, diffracted from each of the pairs of domains, connected along 84 permissible domain walls. The resultscan contribute to the understanding and facilitate investigation of complex monoclinic domain microstructures.