Beyond phase boundaries: atomic mechanisms governing structure and property variations in (K, Na)NbO₃-based ferroelectrics.

ABSTRACT: Chemical dopants-induced phase boundary engineering has boosted electrical properties of (K, Na)NbO₃-based piezoceramics, yet the underlying mechanisms governing these improvements remain unclear. Here, we elucidate these mechanisms through comprehensive multi-scale structural analysis (atomic-to-nanoscale-to-mesoscale) on two representative solid-solutions, namely (K, Na, Li)NbO₃ and (K, Na)NbO₃-(Bi_0.5Na_0.5)ZrO₃. By utilizing neutron pair distribution function analysis, scanning transmission electron microscope, first-principle calculations, and phase-field simulations, our results reveal distinct atomic-scale mechanism underlying phase boundary engineering. In (K, Na, Li)NbO₃, convergent off-center displacements

SUBMITTER: Lv X 

PROVIDER: S-EPMC12827472 | biostudies-literature | 2025 Dec

REPOSITORIES: biostudies-literature