Molecular dynamics-based analysis of the effect of temperature and strain rate on deformation of nanocrystalline CoCrFeMnNi high-entropy alloy


The effect of temperature and strain rates on microstructure development of a typical polycrystalline CoCrFeMnNi high-entropy alloy was conducted in the molecular dynamics study. Four typical temperatures of 77 K, 300 K, 700 K and 1100 K were selected. The results revealed that the peak stress and the flow stress decreased with the increases in formation temperatures, while the extent of twinning was found to be responsive to the temperatures. The temperature-linked differences in the growth velocity of intrinsic stacking were observed. Furthermore, three strain rates of 1 × 108 s−1, 5 × 108 s−1, and 1 × 109 s−1 were chosen to explore the influence of strain rate on the microstructural behavior of the material at 300 K. It was found that both peak stress and flow stress increased with the strain rates. The FCC → HCP phase transformation and parallel twin formation were observed as the response to plastic deformation of the material. The simulation shows that the twinning controls the inelastic deformation at low temperatures and high strain rates. With the increase in temperature and a reduction in strain rate, dislocation slipping is the main reason for the plasticity.

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Data Availability

Template for Data Availability Statement

Data available on request from the authors: The data that support the findings of this study are available from the corresponding author upon reasonable request

Data available in article or supplementary material: The data that support the findings of this study are available within the article [and its supplementary material].

Data openly available in a public repository that issues datasets with DOIs: The data that support the findings of this study are openly available in [repository name] at[doi], reference number [reference number].


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The authors would like to deeply appreciate the support from the National Natural Sciences Foundation of China (11572191, 51701117 and 51779139) and Shanghai Science and Technology Committee Foundation (17411962200).

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Correspondence to Miaolin Feng.

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Qi, Y., Chen, X. & Feng, M. Molecular dynamics-based analysis of the effect of temperature and strain rate on deformation of nanocrystalline CoCrFeMnNi high-entropy alloy. Appl. Phys. A 126, 529 (2020).

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  • CoCrFeMnNi high-entropy alloy
  • Parallel twins
  • Intrinsic stacking faults
  • Phase transformation