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Revealing the Local Microstates of Fe–Mn–Al Medium Entropy Alloy: A Comprehensive First-principles Study

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Acta Metallurgica Sinica (English Letters) Aims and scope

Abstract

Entropy-stabilized multi-component alloys have been considered to be prospective structural materials attributing to their impressive mechanical and functional properties. The local chemical complexions, microstates and configurational transformations are essential to reveal the structure–property relationship, thus, to promote the development of advanced multi-component alloys. In the present work, effects of local lattice distortion (LLD) and microstates of various configurations on the equilibrium volume (V0), total energy, Fermi energy, magnetic moment (μMag) and electron work function (Φ) and bonding structures of the Fe–Mn–Al medium entropy alloy (MEA) have been investigated comprehensively by first-principles calculations. It is found that the Φ and μMag of those MEA are proportional to the V0, which is dominated by lattice distortion. In terms of bonding charge density, both the strengthened clusters or the so-called short-range order structures and the weakly bonded spots or weak spots are characterized. While the presence of weakly bonded Al atoms implies a large LLD/mismatch, the Fe–Mn bonding pairs result in the formation of strengthened clusters, which dominate the local microstates and the configurational transitions. The variations of μMag are associated with the enhancement of the nearest neighbor magnetic Fe and Mn atoms, attributing to the LLD caused by Al atoms, the local changes in the electronic structures. This work provides an atomic and electronic insight into the microstate-dominated solid-solution strengthening mechanism of Fe–Mn–Al MEA.

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Acknowledgements

This work was financially supported by the Key Project of the Equipment Pre-Research Field Fund of China (No. 6140922010302) and the National Natural Science Foundation of China (No. 51690164). First-principles calculations were carried out on the clusters at the Northwestern Polytechnical University.

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Authors and Affiliations

  1. State Key Laboratory of Solidification Processing, Northwestern Polytechnical University, Xi′an, 710072, China

    Ying Zhang, William Yi Wang, Chengxiong Zou, Jun Wang, Xiubing Liang & Jinshan Li

  2. State Key Laboratory for Advanced Metals and Materials, University of Science and Technology Beijing, Beijing, 100083, China

    Rui Bai, Yidong Wu & Xidong Hui

  3. CAEP Software Center for High Performance Numerical Simulation, Beijing, 100088, China

    Deye lin

  4. Defense Innovation Institute, Academy of Military Sciences of the PLA of China, Beijing, 100071, China

    Xiubing Liang

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  1. Ying Zhang
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  2. William Yi Wang
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  3. Chengxiong Zou
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Correspondence to William Yi Wang, Xiubing Liang or Jinshan Li.

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Zhang, Y., Wang, W.Y., Zou, C. et al. Revealing the Local Microstates of Fe–Mn–Al Medium Entropy Alloy: A Comprehensive First-principles Study. Acta Metall. Sin. (Engl. Lett.) 34, 1492–1502 (2021). https://doi.org/10.1007/s40195-021-01275-5

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