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Prediction of Structure and Phase Transformations

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High-Entropy Alloys

Abstract

This chapter introduces calculational methods that can be used for ab initio structure prediction in multicomponent alloy systems, with an emphasis on concepts relevant to high-entropy alloys. Specifically, we will address density functional-based calculation of T = 0 K total energies. Extension to finite temperature will use cluster expansions for the energies to obtain the chemical substitution entropy that characterizes the high-entropy alloy family. Additional contributions such as vibrational and electronic entropies will be included as needed. We describe molecular dynamics and Monte Carlo simulation methods and the types of information that can be obtained from them. Example applications include three high-entropy alloy families, Cr-Mo-Nb-V, Nb-Ti-V-Zr, and Mo-Nb-Ta-W, and their binary and ternary subsystems.

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Acknowledgements

M.W. thanks Will Huhn, Michael C. Gao, Axel van de Walle, Walter Steurer, Volker Blum, Peter Liaw, Malcolm Stocks and Takeshi Egami for useful discussions. M.W. acknowledges financial support from the DOE under grant DE-SC0014506.

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Authors and Affiliations

  1. Department of Physics, Carnegie Mellon University, Pittsburgh, PA, USA

    Michael Widom

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  1. Michael Widom
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Correspondence to Michael Widom .

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Editors and Affiliations

  1. National Energy Technology, Laboratory & AECOM, Albany, Oregon, USA

    Michael C. Gao

  2. Department of Materials Science and Eng, National Tsing Hua University, Hsinchu, Taiwan

    Jien-Wei Yeh

  3. Department of Materials Science and Eng, The University of Tennessee, KNOXVILLE, Tennessee, USA

    Peter K. Liaw

  4. State Key Laboratory for Advanced Metal, University of Science and Technology, Beijing, China

    Yong Zhang

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Widom, M. (2016). Prediction of Structure and Phase Transformations. In: Gao, M., Yeh, JW., Liaw, P., Zhang, Y. (eds) High-Entropy Alloys. Springer, Cham. https://doi.org/10.1007/978-3-319-27013-5_8

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