Computational discovery of ultra-strong, stable, and lightweight refractory multi-principal element alloys. Part II: comprehensive ternary design and validation
Abstract Here the discovery of refractory multi-principal element alloys (MPEAs) with high-temperature strength and stability is pursued within a constrained and application-relevant design space. A comprehensive approach is developed and applied to explore all 165 ternary systems in the Al-Ce-Fe-Hf...
| Main Authors: | , , , , , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
Nature Portfolio
2023-05-01
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| Series: | npj Computational Materials |
| Online Access: | https://doi.org/10.1038/s41524-023-01031-6 |
| _version_ | 1827933293874511872 |
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| author | Kate L. M. Elder Joel Berry Aurélien Perron Brandon Bocklund Jibril Shittu Connor J. Rietema Hunter B. Henderson Scott K. McCall Joseph T. McKeown |
| author_facet | Kate L. M. Elder Joel Berry Aurélien Perron Brandon Bocklund Jibril Shittu Connor J. Rietema Hunter B. Henderson Scott K. McCall Joseph T. McKeown |
| author_sort | Kate L. M. Elder |
| collection | DOAJ |
| description | Abstract Here the discovery of refractory multi-principal element alloys (MPEAs) with high-temperature strength and stability is pursued within a constrained and application-relevant design space. A comprehensive approach is developed and applied to explore all 165 ternary systems in the Al-Ce-Fe-Hf-Mo-Nb-Ta-Ti-V-W-Zr family. A subset of ternary systems that contain large areas in composition–temperature space with high strength and robust BCC phase stability is found. Twelve sets of high-performing alloys are identified, each set optimized for one combination of phase constraint, optimization target, and temperature range. Preliminary mechanical tests support the viability of the method. This work highlights the importance of considering phase stability, exploring non-equiatomic regions of composition space, and applying application-relevant constraints. Parts I and II provide three down-selection techniques for identifying high-performing BCC refractory MPEAs, design guidelines, and many candidates predicted to have BCC phase stability and strengths 2–3 times higher than any reported to date. |
| first_indexed | 2024-03-13T07:22:46Z |
| format | Article |
| id | doaj.art-ef63846777564cf1a67958545feb126a |
| institution | Directory Open Access Journal |
| issn | 2057-3960 |
| language | English |
| last_indexed | 2024-03-13T07:22:46Z |
| publishDate | 2023-05-01 |
| publisher | Nature Portfolio |
| record_format | Article |
| series | npj Computational Materials |
| spelling | doaj.art-ef63846777564cf1a67958545feb126a2023-06-04T11:34:15ZengNature Portfolionpj Computational Materials2057-39602023-05-019111310.1038/s41524-023-01031-6Computational discovery of ultra-strong, stable, and lightweight refractory multi-principal element alloys. Part II: comprehensive ternary design and validationKate L. M. Elder0Joel Berry1Aurélien Perron2Brandon Bocklund3Jibril Shittu4Connor J. Rietema5Hunter B. Henderson6Scott K. McCall7Joseph T. McKeown8Materials Science Division, Lawrence Livermore National LaboratoryMaterials Science Division, Lawrence Livermore National LaboratoryMaterials Science Division, Lawrence Livermore National LaboratoryMaterials Science Division, Lawrence Livermore National LaboratoryMaterials Science Division, Lawrence Livermore National LaboratoryMaterials Science Division, Lawrence Livermore National LaboratoryMaterials Science Division, Lawrence Livermore National LaboratoryMaterials Science Division, Lawrence Livermore National LaboratoryMaterials Science Division, Lawrence Livermore National LaboratoryAbstract Here the discovery of refractory multi-principal element alloys (MPEAs) with high-temperature strength and stability is pursued within a constrained and application-relevant design space. A comprehensive approach is developed and applied to explore all 165 ternary systems in the Al-Ce-Fe-Hf-Mo-Nb-Ta-Ti-V-W-Zr family. A subset of ternary systems that contain large areas in composition–temperature space with high strength and robust BCC phase stability is found. Twelve sets of high-performing alloys are identified, each set optimized for one combination of phase constraint, optimization target, and temperature range. Preliminary mechanical tests support the viability of the method. This work highlights the importance of considering phase stability, exploring non-equiatomic regions of composition space, and applying application-relevant constraints. Parts I and II provide three down-selection techniques for identifying high-performing BCC refractory MPEAs, design guidelines, and many candidates predicted to have BCC phase stability and strengths 2–3 times higher than any reported to date.https://doi.org/10.1038/s41524-023-01031-6 |
| spellingShingle | Kate L. M. Elder Joel Berry Aurélien Perron Brandon Bocklund Jibril Shittu Connor J. Rietema Hunter B. Henderson Scott K. McCall Joseph T. McKeown Computational discovery of ultra-strong, stable, and lightweight refractory multi-principal element alloys. Part II: comprehensive ternary design and validation npj Computational Materials |
| title | Computational discovery of ultra-strong, stable, and lightweight refractory multi-principal element alloys. Part II: comprehensive ternary design and validation |
| title_full | Computational discovery of ultra-strong, stable, and lightweight refractory multi-principal element alloys. Part II: comprehensive ternary design and validation |
| title_fullStr | Computational discovery of ultra-strong, stable, and lightweight refractory multi-principal element alloys. Part II: comprehensive ternary design and validation |
| title_full_unstemmed | Computational discovery of ultra-strong, stable, and lightweight refractory multi-principal element alloys. Part II: comprehensive ternary design and validation |
| title_short | Computational discovery of ultra-strong, stable, and lightweight refractory multi-principal element alloys. Part II: comprehensive ternary design and validation |
| title_sort | computational discovery of ultra strong stable and lightweight refractory multi principal element alloys part ii comprehensive ternary design and validation |
| url | https://doi.org/10.1038/s41524-023-01031-6 |
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