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Active learning in latent spaces enables rapid inverse design of ferroelectric ceramics for energy storage

  • Zhaochen Xi
  • , Zhentao Wang
  • , Changqing Guo
  • , Ke Xu
  • , Weichen Zhao
  • , Zhengqiao Li
  • , Jian Bao
  • , Haowei Zhou
  • , Cong Zou
  • , Houbing Huang*
  • , Di Zhou*
  • *此作品的通讯作者
  • Xi'an Jiaotong University
  • Beijing Institute of Technology
  • Xi’an Jiaotong University

科研成果: 期刊稿件文章同行评审

摘要

Ferroelectric ceramics are promising energy-storage candidates for miniaturizing high-power electronic systems, yet synergistically enhancing energy density and efficiency remains constrained by intricate coupling between chemical compositions and polarization configurations. Achieving high-throughput compositional exploration while solving real-time polarization dynamics is nearly impossible with traditional simulations due to prohibitive computational costs. Here, we propose an inverse design framework integrating a variational generative model with active learning optimization to accelerate the development of ferroelectrics with enhanced energy-storage performance under limited electric fields. By formulating the time-dependent Ginzburg-Landau equation governing domain structure evolution as conditional sampling within model latent space, achieving synergistic optimization of chemistry and polarization configurations. Through four-round closed-loop synthesis, we successfully obtain Bi0.5Na0.5TiO3-based relaxor-ferroelectrics exhibiting exceptional energy density of ~2.3 J cm-3 and ~80% efficiency at a low field of 200 kV cm-1. This work establishes an efficient, generalizable route for the inverse design of next-generation energy-storage dielectric materials.

源语言英语
文章编号4281
期刊Nature Communications
17
1
DOI
出版状态已出版 - 12月 2026
已对外发布

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