Computational modelling of complex multiphase behavior of environmentally-friendly materials for sustainable technological solutions

Abstract: This study presents a computational framework to investigate and predict the complicated multiphase properties of eco-friendly lead-free piezoelectric materials, which are crucial for sustainable technological progress. Although their electromechanical properties vary by phase, lead-free piezoelectric materials show a considerable thermo-electromechanical response. Lead-free materials such as Bi${0.5}$Na${0,5}$TiO$_{3}$ (BNT) and other BNT-type piezoelectric materials transition to rhombohedral (R3c), orthorhombic (Pnma), tetragonal (P4bm), and cubic (Cc) phases with temperature variation. These phases are determined by the symmetry and alignment of the ferroelectric domains. Multiple phases can occur simultaneously under specific thermal, electrical, and mechanical conditions, leading in complex multiphase behaviour. These materials' performance must be assessed by studying such behaviour. This study uses Landau-Ginzburg-Devonshire theory to simulate material micro-domain phase transitions. The computational model for BNT-type piezoelectric material covers temperature-induced ferroelectric domain switching and phase transitions. Therefore, the developed computational approach will assist us in better understanding the influence of these materials' complex multiphase behaviour on creating sustainable solutions with green technologies.