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Computational modeling of high-entropy alloys: Structures, thermodynamics and elasticity

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Abstract

This article provides a short review on computational modeling on the formation, thermodynamics, and elasticity of single-phase high-entropy alloys (HEAs). Hundreds of predicted single-phase HEAs were re-examined using various empirical thermo-physical parameters. Potential BCC HEAs (CrMoNbTaTiVW, CrMoNbReTaTiVW, and CrFeMoNbReRuTaVW) were suggested based on CALPHAD modeling. The calculated vibrational entropies of mixing are positive for FCC CoCrFeNi, negative for BCC MoNbTaW, and near-zero for HCP CoOsReRu. The total entropies of mixing were observed to trend in descending order: CoCrFeNi > CoOsReRu > MoNbTaW. Calculated lattice parameters agree extremely well with averaged values estimated from the rule of mixtures (ROM) if the same crystal structure is used for the elements and the alloy. The deviation in the calculated elastic properties from ROM for select alloys is small but is susceptible to the choice used for the structures of pure components.

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ACKNOWLEDGMENTS

This work was carried out in support of the Cross-Cutting Technologies Program at the National Energy Technology Laboratory (NETL), managed by Robert Romanosky (Technology Manager). The Research was executed through NETL’s Research and Innovation Center’s Innovative Process Technologies (IPT) Field Work Proposal. Research performed by AECOM Staff was conducted under the RES contract DE-FE-0004000. L.Z. Ouyang acknowledges support by DE-FE-0011549 and DE-NA0002630. Work at Carnegie Mellon was supported under grant DE-SC0014506.

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Authors and Affiliations

  1. National Energy Technology Laboratory, Albany, Oregon, 97321, USA

    Michael C. Gao, Jeffrey A. Hawk & David E. Alman

  2. AECOM, Albany, Oregon, 97321, USA

    Michael C. Gao

  3. Department of Electrical and Computer Engineering, Tennessee State University, Nashville, Tennessee, 37209, USA

    Pan Gao

  4. Department of Physics and Astronomy, Tennessee State University, Nashville, Tennessee, 37209, USA

    Lizhi Ouyang

  5. Department of Physics, Carnegie Mellon University, Pittsburgh, Pennsylvania, USA

    Mike Widom

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  1. Michael C. Gao
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Gao, M.C., Gao, P., Hawk, J.A. et al. Computational modeling of high-entropy alloys: Structures, thermodynamics and elasticity. Journal of Materials Research 32, 3627–3641 (2017). https://doi.org/10.1557/jmr.2017.366

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