Machine learning assisted composition design of high-entropy Pb-free relaxors with giant energy-storage

Xingcheng Wang, Ji Zhang, Xingshuai Ma, Huajie Luo, Laijun Liu, Hui Liu () and Jun Chen ()
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Xingcheng Wang: University of Science and Technology Beijing
Ji Zhang: Nanjing University of Science and Technology
Xingshuai Ma: University of Science and Technology Beijing
Huajie Luo: University of Science and Technology Beijing
Laijun Liu: Guilin University of Technology
Hui Liu: University of Science and Technology Beijing
Jun Chen: University of Science and Technology Beijing

Nature Communications, 2025, vol. 16, issue 1, 1-8

Abstract: Abstract The high-entropy strategy has emerged as a prevalent approach to boost capacitive energy-storage performance of relaxors for advanced electrical and electronic systems. However, exploring high-performance high-entropy systems poses challenges due to the extensive compositional space. Herein, with the assistance of machine learning screening, we demonstrated a high energy-storage density of 20.7 J cm-3 with a high efficiency of 86% in a high-entropy Pb-free relaxor ceramic. A random forest regression model with key descriptors based on limited reported experimental data were developed to predict and screen the elements and chemical compositions of high-entropy systems. Following basic experiments, a (Bi0.5Na0.5)TiO3-based high-entropy relaxor characterized by fine grains, weakly-coupled and small-sized polar clusters was identified. This resulted in a near-linear polarization behavior and an ultrahigh breakdown strength of 95 kV mm-1. Further, this high-entropy realxor presented a high discharge energy density of 7.7 J cm-3 under discharge rate of about 27 ns, along with superior temperature and fatigue stability. Our results present the data-driven model for efficiently exploring high-performance high-entropy relaxors, demonstrating the potential of machine learning in developing relaxors.

Date: 2025
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DOI: 10.1038/s41467-025-56443-3

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