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

Hong, Qi-Jun and Schroers, Jan and Hofmann, Douglas and Curtarolo, Stefano and Asta, Mark and van de Walle, Axel (2021) Theoretical prediction of high melting temperature for a Mo–Ru–Ta–W HCP multiprincipal element alloy. npj Computational Materials, 7 . Art. No. 1. ISSN 2057-3960.

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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, Mo_(0.292)Ru_(0.555)Ta_(0.031)W_(0.122), exhibits a high melting temperature (around 2626 K), thus supporting its use in high-temperature applications.

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URLURL TypeDescription
Hong, Qi-Jun0000-0002-5970-0605
Schroers, Jan0000-0001-5877-6782
Asta, Mark0000-0002-8968-321X
van de Walle, Axel0000-0002-3415-1494
Additional Information:© The Author(s) 2021. This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons license and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this license, visit Received 02 July 2020. Accepted 28 November 2020. Published 04 January 2021. This research was supported by National Science Foundation under grant DMR-1835939, by Office of Naval Research under grants N00014-16-1-3124, N00014-17-1-2202, and N00014-20-1-2225, and by 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), which is supported by National Science Foundation grant number ACI-1548562, via the resource Stampede2 at the Texas Advanced Computing Center (TACC) through allocation DMR050013N. Author Contributions. A.v.d.W. conceived the research. Q.-J. H. conducted the first-principles calculations and simulations. Q.-J. H. and A.v.d.W. wrote the manuscript with contributions from all authors. All authors have given approval to the final version of the manuscript. Data availability. All data generated or analyzed during this study are included in this published article. The authors declare no competing interests.
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Office of Naval Research (ONR)N00014-16-1-3124
Office of Naval Research (ONR)N00014-17-1-2202
Office of Naval Research (ONR)N00014-20-1-2225
Brown UniversityUNSPECIFIED
Record Number:CaltechAUTHORS:20210104-164230049
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Official Citation:Hong, QJ., Schroers, J., Hofmann, D. et al. Theoretical prediction of high melting temperature for a Mo–Ru–Ta–W HCP multiprincipal element alloy. npj Comput Mater 7, 1 (2021).
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:107299
Deposited By: George Porter
Deposited On:05 Jan 2021 17:55
Last Modified:05 Jan 2021 17:55

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