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

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 candida...

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Main Authors:	Qi-Jun Hong, Jan Schroers, Douglas Hofmann, Stefano Curtarolo, Mark Asta, Axel van de Walle
Format:	Article
Language:	English
Published:	Nature Publishing Group 2021-01-01
Series:	npj Computational Materials
Online Access:	https://doi.org/10.1038/s41524-020-00473-6

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spelling	doaj-b72a94f797c04486942b9439e51ccee62021-01-10T12:29:19ZengNature Publishing Groupnpj Computational Materials2057-39602021-01-01711410.1038/s41524-020-00473-6Theoretical prediction of high melting temperature for a Mo–Ru–Ta–W HCP multiprincipal element alloyQi-Jun Hong0Jan Schroers1Douglas Hofmann2Stefano Curtarolo3Mark Asta4Axel van de Walle5School of Engineering, Brown UniversityDepartment of Mechanical Engineering and Materials Science, Yale UniversityNASA Jet Propulsion Laboratory, California Institute of TechnologyDepartment of Mechanical Engineering and Materials Science and Center for Autonomous Materials Design, Duke UniversityDepartment of Materials Science and Engineering, University of CaliforniaSchool of Engineering, Brown UniversityAbstract 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.https://doi.org/10.1038/s41524-020-00473-6
collection	DOAJ
language	English
format	Article
sources	DOAJ
author	Qi-Jun Hong Jan Schroers Douglas Hofmann Stefano Curtarolo Mark Asta Axel van de Walle
spellingShingle	Qi-Jun Hong Jan Schroers Douglas Hofmann Stefano Curtarolo Mark Asta Axel van de Walle Theoretical prediction of high melting temperature for a Mo–Ru–Ta–W HCP multiprincipal element alloy npj Computational Materials
author_facet	Qi-Jun Hong Jan Schroers Douglas Hofmann Stefano Curtarolo Mark Asta Axel van de Walle
author_sort	Qi-Jun Hong
title	Theoretical prediction of high melting temperature for a Mo–Ru–Ta–W HCP multiprincipal element alloy
title_short	Theoretical prediction of high melting temperature for a Mo–Ru–Ta–W HCP multiprincipal element alloy
title_full	Theoretical prediction of high melting temperature for a Mo–Ru–Ta–W HCP multiprincipal element alloy
title_fullStr	Theoretical prediction of high melting temperature for a Mo–Ru–Ta–W HCP multiprincipal element alloy
title_full_unstemmed	Theoretical prediction of high melting temperature for a Mo–Ru–Ta–W HCP multiprincipal element alloy
title_sort	theoretical prediction of high melting temperature for a mo–ru–ta–w hcp multiprincipal element alloy
publisher	Nature Publishing Group
series	npj Computational Materials
issn	2057-3960
publishDate	2021-01-01
description	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.
url	https://doi.org/10.1038/s41524-020-00473-6
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Theoretical prediction of high melting temperature for a Mo–Ru–Ta–W HCP multiprincipal element alloy

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