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Atomic simulation of effects of Ʃ5 grain boundary on mechanical properties of Ni3Al

  • Regular Article - Computational Methods
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Abstract

The influence of Ʃ5 grain boundary on mechanical properties of Ni3Al alloy is investigated under uniaxial loading by molecular dynamics simulation. The results are that when Ʃ5 grain boundary is added to Ni3Al alloy at 300 K, the mechanical properties have changed from the stress strain curves, Ʃ5 grain boundary causes the yield platform generation, and leads to reduction of yield stress and yield strain. In addition, the symmetrical slip bands are the main deformation mechanism for Ni3Al-Ʃ5 alloy, which shows that Ʃ5 grain boundary can reinforce the plasticity of Ni3Al alloy and reduce the structure damage. As the temperature rises, the yield stress and yield strain increase at 700 K and 900 K, and the Ni3Al-Ʃ5 alloy has better mechanical properties at 700 K than other temperature and presents excellent mechanical properties. It also finds that decreasing Ʃ5 grain boundary size can also enhance the mechanical properties of Ni3Al alloy.

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Data availability statement

This manuscript has no associated data or the data will not be deposited. [Authors’ comment: Since this is an initial study, no relevant data are available. But I have stored the data in my study. If readers need it, they can contact me at Email: mlml6277@126.com].

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Acknowledgements

The authors thank the financial support from the Surface Project of National Natural Science Foundation of China (No. 12072110), the projects of Hunan education department (Nos. 20A344 and 19B386) and the project of Hunan University of Arts and Science (No. 20ZD05).

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Authors and Affiliations

  1. Hunan Province Cooperative Innovation Center for The Construction and Development of Dongting Lake Ecological Economic Zone, Hunan University of Arts and Science, Changde, 415000, China

    Lei Ma, Shimin Peng & Changsheng Li

  2. College of Materials Science and Engineering, Hunan University, Changsha, 410082, China

    Wangyu Hu

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  1. Lei Ma
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  2. Shimin Peng
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  3. Changsheng Li
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  4. Wangyu Hu
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Contributions

LM performed MD simulation and wrote this manuscript; SP analyzed the mechanical properties of Ni3Al and Ni3Al-Ʃ5 alloys; CL and WH supervised the research.

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Correspondence to Lei Ma.

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Ma, L., Peng, S., Li, C. et al. Atomic simulation of effects of Ʃ5 grain boundary on mechanical properties of Ni3Al. Eur. Phys. J. B 95, 186 (2022). https://doi.org/10.1140/epjb/s10051-022-00444-4

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