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Multi-field Coupled Inverse Hall–Petch Relations for Ferroelectric Nanocrystals

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Abstract

Tailoring grain size can improve the strength of polycrystals by regulating the proportion of grains to grain boundaries and the interaction area. As the grain size decreases to the nanoscale, the deformation mechanism in polycrystals shifts from being primarily mediated by dislocations to deformation occurring within the grains and grain boundaries. However, the mechanism responsible for fine-grain strengthening in ferroelectric materials remains unclear, primarily due to the complex multi-field coupling effect arising from spontaneous polarization. Through molecular dynamics simulations, we investigate the strengthening mechanism of barium titanate (BaTiO3), with extremely fine-grain sizes. This material exhibits an inverse Hall–Petch relationship between grain size and strength, rooting in the inhomogeneous concentration of atomic strain and grain rotation. Furthermore, we present a theoretical model to predict the transition from the inverse Hall–Petch stage to the Hall–Petch stage based on strength variations with size, which aligns well with the simulation results. It has been found that the piezoelectric properties of the BaTiO3 are affected by polarization domain switching at various grain sizes. This study enhances our understanding of the atomic-scale mechanisms that contribute to the performance evolution of fine-grain nano-ferroelectric materials. It also provides valuable insights into the design of extremely small-scale ferroelectric components.

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The data that support the findings of this study are available within the article and its supplementary materials.

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Acknowledgements

This work is supported by the National Natural Science Foundation of China (Nos. 12172117, 12372154), National Science and Technology Major Project (No. J2019-III-0010-0054), National Numerical Windtunnel (No. NNW2019-JT01-023), and High-Performance Computing Center of Hebei University.

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Authors and Affiliations

  1. Non-Destructive Testing Laboratory, School of Quality and Technical Supervision, Hebei University, Baoding, 071002, China

    Xiaodong Zhang

  2. AVIC Huiyang Aviation Propeller Co., Ltd, Baoding, 071051, China

    Wei Yan

  3. Department of Mechanics and Engineering, Sichuan University, Chengdu, 610065, China

    Xuhui Lou, Yujun Chen, Zhihong Zhou, Qingyuan Wang & Xiaobao Tian

  4. Yibin Institute of Industrial Technology, Sichuan University Yibin Park, Yibin, 644000, China

    Zhihong Zhou & Xiaobao Tian

  5. Research Institute of Interdisciplinary Sciences (RISE), Dongguan University of Technology, Dongguan, 523808, China

    Lianhua Ma

  6. School of Materials Science and Engineering, Dongguan University of Technology, Dongguan, 523808, China

    Lianhua Ma

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  1. Xiaodong Zhang
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  2. Wei Yan
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  3. Xuhui Lou
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  4. Yujun Chen
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  7. Lianhua Ma
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Contributions

XZ was contributed to conceptualization (equal); methodology (lead); investigation (equal); numerical validation (lead); writing—original draft (lead); writing—review and editing (equal). WY was contributed to writing—review and editing (equal). XL was contributed to data curation (equal); investigation (equal). YC was contributed to conceptualization (equal); writing—review and editing (equal). ZZ was contributed to writing—review and editing (equal). QW was contributed to writing—review and editing (equal). LM was contributed to funding acquisition (equal); supervision (equal); writing—review and editing (equal). XT was contributed to conceptualization (equal); funding acquisition (equal); supervision (lead); writing—review and editing (lead).

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Correspondence to Lianhua Ma or Xiaobao Tian.

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Zhang, X., Yan, W., Lou, X. et al. Multi-field Coupled Inverse Hall–Petch Relations for Ferroelectric Nanocrystals. Acta Mech. Solida Sin. 37, 139–147 (2024). https://doi.org/10.1007/s10338-023-00449-1

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