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

Published online by Cambridge University Press:  12 October 2017

Michael C. Gao ,
Pan Gao ,
Jeffrey A. Hawk ,
Lizhi Ouyang ,
David E. Alman  and
Mike Widom
Michael C. Gao*
Affiliation:
National Energy Technology Laboratory, Albany, Oregon 97321, USA; and AECOM, Albany, Oregon 97321, USA
Pan Gao
Affiliation:
Department of Electrical and Computer Engineering, Tennessee State University, Nashville, Tennessee 37209, USA
Jeffrey A. Hawk
Affiliation:
National Energy Technology Laboratory, Albany, Oregon 97321, USA
Lizhi Ouyang
Affiliation:
Department of Physics and Astronomy, Tennessee State University, Nashville, Tennessee 37209, USA
David E. Alman
Affiliation:
National Energy Technology Laboratory, Albany, Oregon 97321, USA
Mike Widom
Affiliation:
Department of Physics, Carnegie Mellon University, Pittsburgh, Pennsylvania, USA
*
a) Address all correspondence to this author. e-mail: [email protected]
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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.

Keywords

high-entropy alloysthermodynamicselasticity
Type
Review
Information
Journal of Materials Research , Volume 32 , Issue 19 , 16 October 2017 , pp. 3627 - 3641
Copyright
Copyright © Materials Research Society 2017 

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Footnotes

Contributing Editor: Susan B. Sinnott

This section of Journal of Materials Research is reserved for papers that are reviews of literature in a given area.

References

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