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Effects of Mn Content on Mechanical Properties of FeCoCrNiMnx (0 ≤ x ≤ 0.3) High-Entropy Alloys: A First-Principles Study

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Acta Metallurgica Sinica (English Letters) Aims and scope

Abstract

Effects of Mn content on mechanical properties of FeCoCrNiMnx (0 ≤ x ≤ 0.3) high-entropy alloys (HEAs) are investigated via first-principles calculations combining EMTO–CPA method. Related physical parameters, including lattice constant, elastic constants, elastic modulus, Pugh’s ratio, anisotropy factors, Poisson's ratio, Cauchy pressure, Vickers hardness, yield strength, and energy factor, are calculated as a function of Mn content. The results show that the resistances to bulk, elastic, and shear deformation decrease with increasing Mn content. Pugh’s ratio \({B \mathord{\left/ {\vphantom {B G}} \right. \kern-\nulldelimiterspace} G}\) indicates that the ductility of FeCoCrNiMnx HEAs has a remarkable reduction between 22 and 24% of Mn content. Meanwhile, Cauchy pressure suggests that the atomic bonding transforms from metallic to directional characteristic from 22 to 24% of Mn content. Vickers hardness and yield strength of FeCoCrNiMn HEA are intrinsically larger than those of FeCoCrNi HEA. Dislocation nucleation easily occurs in FeCoCrNiMn HEA compared to FeCoCrNi HEA, and large dislocation width in FeCoCrNiMn0.2 HEA results in low stacking-fault energy, which easily induces twinning deformation. This work provides a valuable insight for further theoretical and experimental study on the mechanical properties of FeCoCrNiMnx (0 ≤ x ≤ 0.3) HEAs.

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Acknowledgements

This work was financially supported by the National Natural Science Foundation of China (No. 51501060), China Postdoctoral Science Foundation (No. 2018M642973), the State Key Laboratory of Advanced Design and Manufacturing for Vehicle Body at Hunan University (No. 31875004), the Key Laboratory of Guangdong Regular Higher Education (No. 2017KSYS012), the Foshan Key Technology Project (No. 1920001000409), the Guangzhou Technical Project (No. 201704030113), the Guangdong Basic and Applied Basic Research Foundation (No. 2019A1515110274), and the Foshan University Scientific Research Project (Nos. CGG07257 and BGH206017). The authors would like to deeply appreciate Prof. Levente Vitos for his developed codes of EMTO–CPA method. This work is carried out in National Supercomputer Centers in Changsha, China.

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Authors and Affiliations

  1. School of Materials Science and Hydrogen Energy, Foshan University, Foshan, 528001, China

    Hui Xiao, Zhipeng Wang, Te Hu & Touwen Fan

  2. School of Mechatronics Engineering, Foshan University, Foshan, 528001, China

    Hui Xiao & Kai Wang

  3. State Key Laboratory of Advanced Design and Manufacturing for Vehicle Body, Hunan University, Changsha, 410082, China

    Hui Xiao & Zhipeng Wang

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

    Yu Liu

  5. Key Laboratory of New Electric Functional Materials of Guangxi Colleges and Universities, Nanning Normal University, Nanning, 530023, China

    Li Ma & Pingying Tang

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  1. Hui Xiao
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Xiao, H., Liu, Y., Wang, K. et al. Effects of Mn Content on Mechanical Properties of FeCoCrNiMnx (0 ≤ x ≤ 0.3) High-Entropy Alloys: A First-Principles Study. Acta Metall. Sin. (Engl. Lett.) 34, 455–464 (2021). https://doi.org/10.1007/s40195-020-01114-z

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