Following increased environmental concerns on the toxicity of lead, the discovery of ultrahigh piezoelectricity in lead-free piezoelectric materials is critical for the substitution of commercial lead zirconate titanate (PZT) ceramics in numerous electronic devices. In this work, a synergistic design strategy is proposed to enhance the piezoelectricity in lead-free piezoelectric materials by flattening the Gibbs free energy density profile, via the coexistence of multiple phases and local structural heterogeneity. This strategic material design approach is based on first-principles calculations combined with Landau phenomenological theory and phase field simulations. Sustainable Stannum-doped BaTiO₃ lead-free ferroelectric ceramics are prepared to validate our proposed mechanism, and a giant piezoelectric coefficient d₃₃ > 1100 pC/N is achieved, being the highest value reported in lead-free piezoceramics. The mechanism and paradigm of the excellent piezoelectricity achieved here provides a feasible solution for replacing lead-based piezoelectrics by lead-free counterparts.

随着环境对铅毒性的关注日益增加，无铅压电材料中超高压电性的发现对于在众多电子设备中替代商用锆钛酸铅（PZT）陶瓷至关重要。在这项工作中，提出了一种协同设计策略，旨在通过多相的共存和局部结构的异质性使吉布斯自由能密度分布平坦化，从而提高无铅压电材料的压电性。这种具有战略意义的材料设计方法基于第一原理计算，并结合了Landau现象学理论和相场模拟。可持续锡掺杂BaTiO ₃准备了无铅铁电陶瓷以验证我们提出的机理，并实现了巨大的压电系数d ₃₃  > 1100 pC / N，这是无铅压电陶瓷中报道的最高值。此处获得的优异压电性的机理和范例为用无铅对等物代替铅基压电体提供了可行的解决方案。