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Beyond phase boundaries: atomic mechanisms governing structure and property variations in (K, Na)NbO3-based ferroelectrics
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DOI：10.1038/s41467-025-67573-z.png)
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Abstract
En 中文
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-(Bi0.5Na0.5)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 of Li atoms induce an interplay between displacive and order-disorder phase transition; while in (K, Na)NbO3-(Bi0.5Na0.5)ZrO3, divergent off-center displacements of Bi atoms trigger a predominant order-disorder type phase transition. These atomic-scale structural characteristics directly correlate with mesoscopic ferroelectric domains and ultimately determine macroscopic electrical properties. This work elucidates the role of chemical dopants in phase boundary engineering from a multi-scale perspective, establishing a framework for designing lead-free piezoceramics with enhanced electrical properties and advancing the development of eco-friendly piezoceramics. The authors reveal distinct atomic-scale mechanisms underlying phase boundary engineering formation and explain the different electrical properties of two (K, Na)NbO3 based materials with the similar phase boundary, providing a new mechanistic insight.
Keywords:
phase boundary engineering
(K, Na)NbO3-based ferroelectrics
atomic-scale mechanisms
piezoceramics
multi-scale structural analysis
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