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

This research introduces a detailed computational framework designed to analyze and forecast the complex multiphase characteristics of eco-friendly lead-free piezoelectric materials, which are essential for developing sustainable technological advancements. Lead-free piezoelectric materials have a significant thermo-electromechanical response, although their electromechanical characteristics vary throughout different phases of the material. Lead-free piezoelectric materials undergo phase changes, including rhombohedral (R3c), orthorhombic (Pnma), tetragonal (P4bm), and cubic (Cc) phases, when the temperature changes. These phases are determined by the symmetry and alignment of the ferroelectric domains. Furthermore, multiple phases exist simultaneously under certain temperature, electrical, and mechanical conditions, resulting in the material displaying intricate multiphase behavior. Studying such behaviour is crucial for evaluating the performance of these materials. The computational approach in this research relies on Landau-Ginzburg-Devonshire theory to model micro-domain phase changes in the material. This research will enhance our comprehension of the significance of complex multiphase behaviour in creating environment-friendly and sustainable technological solutions.