TY - JOUR
T1 - Beyond phase boundaries
T2 - atomic mechanisms governing structure and property variations in (K, Na)NbO3-based ferroelectrics
AU - Lv, Xiang
AU - Wang, Xin
AU - Shi, Xiaoming
AU - Kong, Jing
AU - Huang, Hou Bing
AU - Hu, Tengfei
AU - Fu, Zhengqian
AU - Lyu, Jing
AU - Ma, Yinchang
AU - Zhang, Xi Xiang
AU - Wu, Bo
AU - Pramanick, Abhijit
AU - Wu, Jiagang
N1 - Publisher Copyright:
© The Author(s) 2025.
PY - 2026/12
Y1 - 2026/12
N2 - 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.
AB - 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.
UR - https://www.scopus.com/pages/publications/105028433654
U2 - 10.1038/s41467-025-67573-z
DO - 10.1038/s41467-025-67573-z
M3 - Article
C2 - 41390339
AN - SCOPUS:105028433654
SN - 2041-1723
VL - 17
JO - Nature Communications
JF - Nature Communications
IS - 1
M1 - 859
ER -