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Identifying rhenium substitute candidate multiprincipal-element alloys from electronic structure and thermodynamic criteria

Published online by Cambridge University Press:  10 June 2019

Axel van de Walle Open the ORCID record for Axel van de Walle [Opens in a new window] ,
Julian E.C. Sabisch ,
Andrew M. Minor  and
Mark Asta
Axel van de Walle*
Affiliation:
Box D, School of Engineering, Brown University, Providence, Rhode Island 02912, USA
Julian E.C. Sabisch
Affiliation:
Energy Nanomaterials, Sandia National Laboratories, Livermore, California 94550, USA
Andrew M. Minor
Affiliation:
Department of Materials Science and Engineering, University of California, Berkeley, California 94720, USA; and National Center for Electron Microscopy, Molecular Foundry Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720, USA
Mark Asta
Affiliation:
Department of Materials Science and Engineering, University of California, Berkeley, California 94720, USA; and Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720, USA
*
a)Address all correspondence to this author. e-mail: [email protected]
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Abstract

While rhenium has proven to be an ideal material in fast-cycling high-temperature applications such as rocket nozzles, its prohibitive cost limits its continued use and motivates a search for viable cost-effective substitutes. We show that a simple design principle that trades off average valence electron count and cost considerations proves helpful in identifying a promising pool of candidate substitute alloys: The Mo–Ru–Ta–W quaternary system. We demonstrate how this picture can be combined with a computational thermodynamic model of phase stability, based on high-throughput ab initio calculations, to further narrow down the search and deliver alloys that maintain rhenium’s desirable hcp crystal structure. This thermodynamic model is validated with comparisons to known binary phase diagram sections and corroborated by experimental synthesis and structural characterization demonstrating multiprinciple-element hcp solid-solution samples selected from a promising composition range.

Keywords

electronic structurephase equilibriaalloy
Type
Invited Paper
Information
Journal of Materials Research , Volume 34 , Issue 19: Focus Issue: Thermodynamics of Complex Solids , 14 October 2019 , pp. 3296 - 3304
Copyright
Copyright © Materials Research Society 2019 

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Footnotes

b)

This author was an editor of this journal during the review and decision stage. For the JMR policy on review and publication of manuscripts authored by editors, please refer to http://www.mrs.org/editor-manuscripts/.

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