化学
电容感应
离子
电介质
储能
铁电性
极化(电化学)
合理设计
蒙特卡罗方法
工作(物理)
纳米技术
化学物理
光电子学
热力学
物理化学
计算机科学
统计
有机化学
操作系统
数学
材料科学
物理
功率(物理)
作者
Hui Liu,Zheng Sun,Ji Zhang,Huajie Luo,Yuanpeng Zhang,Andrea Sanson,Manuel Hinterstein,Laijun Liu,Jöerg C. Neuefeind,Jun Chen
摘要
ABO3-type perovskite relaxor ferroelectrics (RFEs) have emerged as the preferred option for dielectric capacitive energy storage. However, the compositional design of RFEs with high energy density and efficiency poses significant challenges owing to the vast compositional space and the absence of general rules. Here, we present an atomic-level chemical framework that captures inherent characteristics in terms of radius and ferroelectric activity of ions. By categorizing A/B-site ions as host framework, rattling, ferroelectrically active, and blocking ions and assembling these four types of ions with specific criteria, linear-like relaxors with weak locally correlated and highly extendable unit-cell polarization vectors can be constructed. As example, we demonstrate two new compositions of Bi0.5K0.5TiO3-based and BaTiO3-based relaxors, showing extremely high recoverable energy densities of 17.3 and 12.1 J cm-3, respectively, both with a high efficiency of about 90%. Further, the role of different types of ions in forming heterogeneous polar structures is identified through element-specific local structure analysis using neutron total scattering combined with reverse Monte Carlo modeling. Our work not only opens up new avenues toward rational compositional design of high energy storage performance lead-free RFEs but also sheds light on atomic-level manipulation of functional properties in compositionally complex ferroelectrics.
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