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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Auteurs principaux:	Qi-Jun Hong, Jan Schroers, Douglas Hofmann, Stefano Curtarolo, Mark Asta, Axel van de Walle
Format:	article
Langue:	EN
Publié:	Nature Portfolio 2021
Sujets:	Materials of engineering and construction. Mechanics of materials TA401-492 Computer software QA76.75-76.765
Accès en ligne:	https://doaj.org/article/b72a94f797c04486942b9439e51ccee6
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spelling	oai:doaj.org-article:b72a94f797c04486942b9439e51ccee62021-12-02T11:46:03ZTheoretical prediction of high melting temperature for a Mo–Ru–Ta–W HCP multiprincipal element alloy10.1038/s41524-020-00473-62057-3960https://doaj.org/article/b72a94f797c04486942b9439e51ccee62021-01-01T00:00:00Zhttps://doi.org/10.1038/s41524-020-00473-6https://doaj.org/toc/2057-3960Abstract 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.Qi-Jun HongJan SchroersDouglas HofmannStefano CurtaroloMark AstaAxel van de WalleNature PortfolioarticleMaterials of engineering and construction. Mechanics of materialsTA401-492Computer softwareQA76.75-76.765ENnpj Computational Materials, Vol 7, Iss 1, Pp 1-4 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	Materials of engineering and construction. Mechanics of materials TA401-492 Computer software QA76.75-76.765
spellingShingle	Materials of engineering and construction. Mechanics of materials TA401-492 Computer software QA76.75-76.765 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
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.
format	article
author	Qi-Jun Hong Jan Schroers Douglas Hofmann Stefano Curtarolo Mark Asta Axel van de Walle
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 Portfolio
publishDate	2021
url	https://doaj.org/article/b72a94f797c04486942b9439e51ccee6
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Theoretical prediction of high melting temperature for a Mo–Ru–Ta–W HCP multiprincipal element alloy

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