Theoretical prediction of high melting temperature for a Mo–Ru–Ta–W HCP multiprincipal element alloy

Qi Jun Hong, Jan Schroers, Douglas Hofmann, Stefano Curtarolo, Mark Asta, Axel van de Walle

Research output: Contribution to journalArticlepeer-review

1 Scopus citations

Abstract

While rhenium is an ideal material for rapid thermal cycling applications under high temperatures, such as rocket engine nozzles, its high cost limits its widespread use and prompts an exploration of viable cost-effective substitutes. In prior work, we identified a promising pool of candidate substitute alloys consisting of Mo, Ru, Ta, and W. In this work we demonstrate, based on density functional theory melting temperature calculations, that one of the candidates, Mo0.292Ru0.555Ta0.031W0.122, exhibits a high melting temperature (around 2626 K), thus supporting its use in high-temperature applications.

Original languageEnglish (US)
Article number1
Journalnpj Computational Materials
Volume7
Issue number1
DOIs
StatePublished - Dec 2021
Externally publishedYes

ASJC Scopus subject areas

  • Modeling and Simulation
  • Materials Science(all)
  • Mechanics of Materials
  • Computer Science Applications

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