Computational discovery of ultra-strong, stable, and lightweight refractory multi-principal element alloys. Part I: design principles and rapid down-selection
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 intere...
| Main Authors: | , , , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
Nature Portfolio
2023-05-01
|
| Series: | npj Computational Materials |
| Online Access: | https://doi.org/10.1038/s41524-023-01030-7 |
| _version_ | 1827933297460641792 |
|---|---|
| author | Kate L. M. Elder Joel Berry Brandon Bocklund Scott K. McCall Aurélien Perron Joseph T. McKeown |
| author_facet | Kate L. M. Elder Joel Berry Brandon Bocklund Scott K. McCall Aurélien Perron Joseph T. McKeown |
| author_sort | Kate L. M. Elder |
| collection | DOAJ |
| description | 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. |
| first_indexed | 2024-03-13T07:22:50Z |
| format | Article |
| id | doaj.art-ff7c35a702ce44238918ceef6dc331b9 |
| institution | Directory Open Access Journal |
| issn | 2057-3960 |
| language | English |
| last_indexed | 2024-03-13T07:22:50Z |
| publishDate | 2023-05-01 |
| publisher | Nature Portfolio |
| record_format | Article |
| series | npj Computational Materials |
| spelling | doaj.art-ff7c35a702ce44238918ceef6dc331b92023-06-04T11:34:14ZengNature Portfolionpj Computational Materials2057-39602023-05-019111310.1038/s41524-023-01030-7Computational discovery of ultra-strong, stable, and lightweight refractory multi-principal element alloys. Part I: design principles and rapid down-selectionKate L. M. Elder0Joel Berry1Brandon Bocklund2Scott K. McCall3Aurélien Perron4Joseph T. McKeown5Materials 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 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.https://doi.org/10.1038/s41524-023-01030-7 |
| spellingShingle | Kate L. M. Elder Joel Berry Brandon Bocklund Scott K. McCall Aurélien Perron Joseph T. McKeown Computational discovery of ultra-strong, stable, and lightweight refractory multi-principal element alloys. Part I: design principles and rapid down-selection npj Computational Materials |
| title | Computational discovery of ultra-strong, stable, and lightweight refractory multi-principal element alloys. Part I: design principles and rapid down-selection |
| title_full | Computational discovery of ultra-strong, stable, and lightweight refractory multi-principal element alloys. Part I: design principles and rapid down-selection |
| title_fullStr | Computational discovery of ultra-strong, stable, and lightweight refractory multi-principal element alloys. Part I: design principles and rapid down-selection |
| title_full_unstemmed | Computational discovery of ultra-strong, stable, and lightweight refractory multi-principal element alloys. Part I: design principles and rapid down-selection |
| title_short | Computational discovery of ultra-strong, stable, and lightweight refractory multi-principal element alloys. Part I: design principles and rapid down-selection |
| title_sort | computational discovery of ultra strong stable and lightweight refractory multi principal element alloys part i design principles and rapid down selection |
| url | https://doi.org/10.1038/s41524-023-01030-7 |
| work_keys_str_mv | AT katelmelder computationaldiscoveryofultrastrongstableandlightweightrefractorymultiprincipalelementalloyspartidesignprinciplesandrapiddownselection AT joelberry computationaldiscoveryofultrastrongstableandlightweightrefractorymultiprincipalelementalloyspartidesignprinciplesandrapiddownselection AT brandonbocklund computationaldiscoveryofultrastrongstableandlightweightrefractorymultiprincipalelementalloyspartidesignprinciplesandrapiddownselection AT scottkmccall computationaldiscoveryofultrastrongstableandlightweightrefractorymultiprincipalelementalloyspartidesignprinciplesandrapiddownselection AT aurelienperron computationaldiscoveryofultrastrongstableandlightweightrefractorymultiprincipalelementalloyspartidesignprinciplesandrapiddownselection AT josephtmckeown computationaldiscoveryofultrastrongstableandlightweightrefractorymultiprincipalelementalloyspartidesignprinciplesandrapiddownselection |