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Nanoindentation characteristics of nanocrystalline B2 CuZr shape memory alloy via large-scale atomistic simulation

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Abstract

Nanoindentation tests are performed by molecular dynamics simulation to explore the mechanical properties of nanocrystalline B2 CuZr shape memory alloys with average grain sizes ranging from 6 to 18 nm. Some paramount aspects are monitored, including indentation force-depth curve, hardness, yield strength, and elastic recovery. The results demonstrate an inverse Hall–Petch effect, i.e., the hardness decreases with the decrease in grain size. For the single crystalline B2 CuZr, dislocation nucleation and propagation are the major plastic mechanisms. However, grain cleavage, grain boundary compression, and grain rotation prevail over the plastic behaviors of nanocrystalline B2 CuZr alloys. The elastic recovery becomes stronger with the increase in grain size. Besides, the effects of temperature, indenter size, and indenter speed on the nanoindentation responses are evaluated quantitively.

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Data availability

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

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Funding

The work is financially supported by the National Natural Science Foundation of China under the grant of 12072241 and the Fundamental Research Funds for the Central Universities.

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Authors and Affiliations

  1. Key Laboratory of Hydraulic Machinery Transients (Wuhan University), Ministry of Education, Wuhan, 430072, China

    Yuhang Zhang, Jianfei Xu, Yiqun Hu, Jiejie Li, Suhang Ding & Re Xia

  2. College of Mechanical and Electrical Engineering, CentrSouth University, Changsha, 410083, China

    Jiejie Li

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  1. Yuhang Zhang
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  2. Jianfei Xu
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  3. Yiqun Hu
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  4. Jiejie Li
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  5. Suhang Ding
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  6. Re Xia
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Contributions

Yuhang Zhang: data curation; formal analysis; Investigation; writing — original draft; conceptualization; visualization; writing — review and editing. Jianfei Xu: writing — review and editing. Yiqun Hu: writing — review and editing. Jiejie Li: writing — review and editing; funding acquisition. Suhang Ding: software. Re Xia: funding acquisition; project administration; software; resources; conceptualization.

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Correspondence to Re Xia.

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Zhang, Y., Xu, J., Hu, Y. et al. Nanoindentation characteristics of nanocrystalline B2 CuZr shape memory alloy via large-scale atomistic simulation. J Mol Model 28, 317 (2022). https://doi.org/10.1007/s00894-022-05320-7

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