用于动脉脉搏电子皮肤的无铅压电钙钛矿：从构型复杂性到等变机器学习势

中文摘要 AI 辅助

对动脉脉搏进行连续、非侵入式监测是心血管疾病的临床重点，心血管疾病是全球死亡的主要原因。柔性压电电子皮肤可将1-10 kPa的压力波转换为自供电电压，但性能最佳的压电陶瓷为含铅材料，其毒性不适合皮肤接触，且不符合日益严格的RoHS/REACH法规。在无铅替代品中，基于BaTiO₃的固溶体BZT-BCT在其三临界 morphotropic 相界附近的d₃₃约为620 pC/N，可与软PZT媲美，同时保持生物相容性。将其应用于可穿戴设备面临灵敏度-柔韧性悖论和三个计算难题：无序固溶体中原子构型的组合爆炸、经济适用的密度泛函近似的带隙误差（会破坏漏电流和绝缘性估计）、标准计算的0 K温度与310 K工作温度的差异。我们综述了无铅压电材料、 morphotropic 相界物理学及已制备的柔性器件，提出等变机器学习原子势（结合分层功能层次与有限温度晶格动力学）可在体温下调查全部构型集合，缩小与临床可行无铅脉搏传感器的差距。

英文摘要

Continuous, non-invasive monitoring of the arterial pulse is a clinical priority for cardiovascular disease, the leading cause of global mortality. Flexible piezoelectric electronic skins can transduce the 1-10 kPa pressure wave into a self-powered voltage, but the best-performing piezoceramics are lead-based, and their toxicity is incompatible with skin contact and with tightening RoHS/REACH regulation. Among lead-free alternatives, the BaTiO$3$-based solid solution BZT-BCT reaches $d{33} \approx 620$ pC/N near its tricritical morphotropic phase boundary, rivalling soft PZT while remaining biocompatible. Exploiting this in a wearable confronts a sensitivity-flexibility paradox and three computational walls: the combinatorial explosion of atomic configurations in a disordered solid solution, the band-gap error of affordable density-functional approximations, which corrupts leakage and insulation estimates, and the 0 K nature of standard calculations against a 310 K operating temperature. We review lead-free piezoelectrics, morphotropic-boundary physics and fabricated flexible devices, then argue that equivariant machine-learning interatomic potentials --- coupled to a tiered functional hierarchy and finite-temperature lattice dynamics --- can survey the full configurational ensemble at body temperature and close the gap to a clinically viable lead-free pulse sensor.

发表机构

• The American University in Cairo（开罗美国大学）
• The Pennsylvania State University（宾夕法尼亚州立大学）

机构由 AI 辅助整理，请以论文原文为准。