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Tension–compression asymmetry in mechanical properties of diamond nanopillars: molecular dynamics simulations

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Abstract

Introduction of twins into diamond can affect the hardness of diamond, but the underlying microcosmic mechanism remains unknown. Here we have compared the mechanical properties of diamond NPs with three different models, i.e. single crystal nanopillars (SC NPs), twin crystalline nanopillars (TC NPs), and five-fold twinned nanopillars (FT NPs), with diameters from 5 to 30 nm during both tension and compression by molecular dynamics simulations. Our study reveals that the mechanical properties of diamond NPs are closely related to the models of NPs, diameters, and loading modes. The stress–strain responses present significant asymmetry during tension and compression. And the yield strength and strain for FT NPs are always higher than those of TC and SC NPs due to the effect of five-fold twin boundary. The existence of plasticity in diamond NPs is confirmed by the abundance of dislocations after yield strain. The tension–compression asymmetry is also reflected by the differences in dislocation type, dislocation evolution processes, and the fracture shape of the NPs. Moreover, the typical characteristic during tension is that stacking faults are always found following the slip of dislocations, and during compression is that dislocation networks are observed for TC and FT NPs with diameters larger than 20 nm.

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The data used to support the findings of this study are available from the corresponding author upon request.

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Acknowledgements

We gratefully acknowledge the financial support by the National Natural Science Foundation of China: No.51502217 and No. 11504280, and the numerical calculation is supported by High-Performance Computing Center of Wuhan University of Science and Technology.

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  1. Department of Applied Physics, Wuhan University of Science and Technology, Wuhan, 430081, China

    Chao Xu, Jing Zhang & Chunmei Liu

  2. School of Aerospace Engineering, Huazhong University of Science and Technology, Wuhan, 430074, China

    Huaping Liu

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Conceptualization, Chao Xu.; Investigation, Chao Xu, Jing Zhang, and Huaping Liu; Project administration, Chao Xu and Chunmei Liu; Writing—original draft, Chao Xu; Writing—review & editing, Jing Zhang and Chunmei Liu.

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Xu, C., Zhang, J., Liu, H. et al. Tension–compression asymmetry in mechanical properties of diamond nanopillars: molecular dynamics simulations. Appl. Phys. A 130, 324 (2024). https://doi.org/10.1007/s00339-024-07477-9

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