Optimizing Piezoelectric Nanocomposites by High-Throughput Phase-Field Simulation and Machine Learning

Weixiong Li, Tiannan Yang, Changshu Liu, Yuhui Huang, Chunxu Chen, Hong Pan, Guangzhong Xie, Huiling Tai, Yadong Jiang, Yongjun Wu, Zhao Kang, Long Qing Chen, Yuanjie Su, Zijian Hong

Research output: Contribution to journalArticlepeer-review

62 Scopus citations


Piezoelectric nanocomposites with oxide fillers in a polymer matrix combine the merit of high piezoelectric response of the oxides and flexibility as well as biocompatibility of the polymers. Understanding the role of the choice of materials and the filler-matrix architecture is critical to achieving desired functionality of a composite towards applications in flexible electronics and energy harvest devices. Herein, a high-throughput phase-field simulation is conducted to systematically reveal the influence of morphology and spatial orientation of an oxide filler on the piezoelectric, mechanical, and dielectric properties of the piezoelectric nanocomposites. It is discovered that with a constant filler volume fraction, a composite composed of vertical pillars exhibits superior piezoelectric response and electromechanical coupling coefficient as compared to the other geometric configurations. An analytical regression is established from a linear regression-based machine learning model, which can be employed to predict the performance of nanocomposites filled with oxides with a given set of piezoelectric coefficient, dielectric permittivity, and stiffness. This work not only sheds light on the fundamental mechanism of piezoelectric nanocomposites, but also offers a promising material design strategy for developing high-performance polymer/inorganic oxide composite-based wearable electronics.

Original languageEnglish (US)
Article number2105550
JournalAdvanced Science
Issue number13
StatePublished - May 5 2022

All Science Journal Classification (ASJC) codes

  • Medicine (miscellaneous)
  • General Chemical Engineering
  • General Materials Science
  • Biochemistry, Genetics and Molecular Biology (miscellaneous)
  • General Engineering
  • General Physics and Astronomy


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