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Elasticity of high-entropy alloys from ab initio theory

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Abstract

High-entropy alloys (HEAs) consisting of multiprincipal elements have demonstrated many interesting structural, physical, and chemical properties for a wide range of applications. This article is a review of the current theoretical research on the elastic parameters of HEAs. The performance of various ab initio-based computational models (effective medium and supercell approaches) is carefully analyzed. Representative theoretical elastic parameters of different HEAs, including single-crystal elastic constants, polycrystalline elastic moduli, elastic anisotropy, and Debye temperature, are presented and discussed. For comparison, simple mixtures of the elastic moduli of pure elements are calculated and contrasted with the ab initio results. The present work provides a reference for future theoretical investigation of the micromechanical properties of systems based on HEAs.

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ACKNOWLEDGMENTS

This work was supported by the Swedish Research Council, the Swedish Foundation for Strategic Research, the Swedish Foundation for International Cooperation in Research and Higher Education, the Carl Tryggers Foundation, the Sweden’s Innovation Agency (VINNOVA Grant No. 2014-03374), the Swedish Energy Agency, the National Natural Science Foundation of China (Grant Nos. 51771015 and 51401014), the China Scholarship Council, and the Hungarian Scientific Research Fund (OTKA 109570). We acknowledge the Swedish National Supercomputer Center in Linköping and Stockholm for computer resources.

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Authors and Affiliations

  1. Applied Materials Physics, Department of Materials Science and Engineering, Royal Institute of Technology, Stockholm, SE-100 44, Sweden

    Shuo Huang & Levente Vitos

  2. Institute for Applied Physics, University of Science and Technology Beijing, Beijing, 100083, China

    Fuyang Tian

  3. Beijing Key Laboratory for Magneto-Photoelectrical Composite and Interface Science, University of Science and Technology Beijing, Beijing, 100083, China

    Fuyang Tian

  4. Department of Physics and Astronomy, Division of Materials Theory, Uppsala University, Uppsala, SE-75120, Sweden

    Levente Vitos

  5. Wigner Research Centre for Physics, Institute for Solid State Physics and Optics, Budapest, H-1525, Hungary

    Levente Vitos

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  1. Shuo Huang
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Correspondence to Shuo Huang.

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Huang, S., Tian, F. & Vitos, L. Elasticity of high-entropy alloys from ab initio theory. Journal of Materials Research 33, 2938–2953 (2018). https://doi.org/10.1557/jmr.2018.237

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