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


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.

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The authors acknowledge support from the Office of Naval Research through program no. N00014-16-1-3124. Work at the Molecular Foundry was supported by the Office of Science, Office of Basic Energy Sciences, of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231. AvdW acknowledges support from Brown University through the use of the facilities at its Center for Computation and Visualization. This work uses the Extreme Science and Engineering Discovery Environment (XSEDE) resource Stampede 2 at the Texas Advanced Computing Center through allocation TG-DMR050013N, which is supported by National Science Foundation Grant Number ACI-1548562.

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Correspondence to Axel van de Walle.

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van de Walle, A., Sabisch, J.E.C., Minor, A.M. et al. Identifying rhenium substitute candidate multiprincipal-element alloys from electronic structure and thermodynamic criteria. Journal of Materials Research 34, 3296–3304 (2019).

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