Computational discovery of ultra-strong, stable, and lightweight refractory multi-principal element alloys. Part I: design principles and rapid down-selection
Abstract
Abstract Refractory metal-based multi-principal element alloys (MPEAs) are compelling materials for high-temperature (1000–2000 K) structural applications. However, only a minuscule fraction of their vast and heterogeneous compositional design space has been explored, leaving many potentially interesting alloys undiscovered. In this two-part work, a large region of the 11-element Al-Cr-Fe-Hf-Mo-Nb-Ta-Ti-V-W-Zr design space is computationally explored to identify refractory MPEAs with simultaneously high yield strength or specific yield strength and body-centered cubic (BCC) solid solution stability. In Part I , two case studies illuminate key factors and considerations in the yield strength versus phase stability tradeoff, provide guidelines for narrowing the expansive design space, and identify many candidates predicted to be stronger than refractory MPEAs reported to date, with BCC phase stability. Our findings indicate that medium entropy ternary alloys can outperform alloys with more elements and highlight the importance of exploring regions away from the equiatomic center of composition space.
- Publication Date:
- Research Org.:
- Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)
- Sponsoring Org.:
- USDOE National Nuclear Security Administration (NNSA); USDOE Laboratory Directed Research and Development (LDRD) Program
- OSTI Identifier:
- 1975566
- Alternate Identifier(s):
- OSTI ID: 1984186
- Report Number(s):
- LLNL-JRNL-839431
Journal ID: ISSN 2057-3960; 84; PII: 1030
- Grant/Contract Number:
- AC52-07NA27344
- Resource Type:
- Published Article
- Journal Name:
- npj Computational Materials
- Additional Journal Information:
- Journal Name: npj Computational Materials Journal Volume: 9 Journal Issue: 1; Journal ID: ISSN 2057-3960
- Publisher:
- Nature Publishing Group
- Country of Publication:
- United Kingdom
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE; computational methods; mechanical properties; metals and alloys
Citation Formats
Elder, Kate L. M., Berry, Joel, Bocklund, Brandon, McCall, Scott K., Perron, Aurélien, and McKeown, Joseph T. Computational discovery of ultra-strong, stable, and lightweight refractory multi-principal element alloys. Part I: design principles and rapid down-selection. United Kingdom: N. p., 2023.
Web. doi:10.1038/s41524-023-01030-7.
Elder, Kate L. M., Berry, Joel, Bocklund, Brandon, McCall, Scott K., Perron, Aurélien, & McKeown, Joseph T. Computational discovery of ultra-strong, stable, and lightweight refractory multi-principal element alloys. Part I: design principles and rapid down-selection. United Kingdom. https://doi.org/10.1038/s41524-023-01030-7
Elder, Kate L. M., Berry, Joel, Bocklund, Brandon, McCall, Scott K., Perron, Aurélien, and McKeown, Joseph T. Mon .
"Computational discovery of ultra-strong, stable, and lightweight refractory multi-principal element alloys. Part I: design principles and rapid down-selection". United Kingdom. https://doi.org/10.1038/s41524-023-01030-7.
@article{osti_1975566,
title = {Computational discovery of ultra-strong, stable, and lightweight refractory multi-principal element alloys. Part I: design principles and rapid down-selection},
author = {Elder, Kate L. M. and Berry, Joel and Bocklund, Brandon and McCall, Scott K. and Perron, Aurélien and McKeown, Joseph T.},
abstractNote = {Abstract Refractory metal-based multi-principal element alloys (MPEAs) are compelling materials for high-temperature (1000–2000 K) structural applications. However, only a minuscule fraction of their vast and heterogeneous compositional design space has been explored, leaving many potentially interesting alloys undiscovered. In this two-part work, a large region of the 11-element Al-Cr-Fe-Hf-Mo-Nb-Ta-Ti-V-W-Zr design space is computationally explored to identify refractory MPEAs with simultaneously high yield strength or specific yield strength and body-centered cubic (BCC) solid solution stability. In Part I , two case studies illuminate key factors and considerations in the yield strength versus phase stability tradeoff, provide guidelines for narrowing the expansive design space, and identify many candidates predicted to be stronger than refractory MPEAs reported to date, with BCC phase stability. Our findings indicate that medium entropy ternary alloys can outperform alloys with more elements and highlight the importance of exploring regions away from the equiatomic center of composition space.},
doi = {10.1038/s41524-023-01030-7},
journal = {npj Computational Materials},
number = 1,
volume = 9,
place = {United Kingdom},
year = {Mon May 29 00:00:00 EDT 2023},
month = {Mon May 29 00:00:00 EDT 2023}
}
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