Graph-Based Data Analysis for Building Chemistry–Phase Design Rules for High Entropy Alloys
The number and types of phases formed in high entropy alloys (HEAs) have significant impacts on the mechanical properties. While various machine learning approaches were developed for predicting whether an HEA is single or multiphase, changes in chemistry and/or composition can lead to other changes...
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| Format: | Article |
| Language: | English |
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MDPI AG
2024-12-01
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| Series: | Crystals |
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| Online Access: | https://www.mdpi.com/2073-4352/15/1/23 |
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| author | Scott R. Broderick Stephen A. Giles Debasis Sengupta Krishna Rajan |
| author_facet | Scott R. Broderick Stephen A. Giles Debasis Sengupta Krishna Rajan |
| author_sort | Scott R. Broderick |
| collection | DOAJ |
| description | The number and types of phases formed in high entropy alloys (HEAs) have significant impacts on the mechanical properties. While various machine learning approaches were developed for predicting whether an HEA is single or multiphase, changes in chemistry and/or composition can lead to other changes across length scales, which affect material performance. To address this challenge, we introduce a graph-based approach, which captures the similarity of alloys across these length scales, and which defines design pathways for the chemical modifications of alloys. Our network defines different regimes of alloys and therefore allows one to design within the same material regime. This approach, which also provides a new genre of HEA phase diagrams, enhances the design of alloys through control of the phase(s) present while maintaining other relevant alloy properties. |
| format | Article |
| id | doaj-art-95a6e7bdd6ab40e386ee4d646d48a4a7 |
| institution | Kabale University |
| issn | 2073-4352 |
| language | English |
| publishDate | 2024-12-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Crystals |
| spelling | doaj-art-95a6e7bdd6ab40e386ee4d646d48a4a72025-01-24T13:28:02ZengMDPI AGCrystals2073-43522024-12-011512310.3390/cryst15010023Graph-Based Data Analysis for Building Chemistry–Phase Design Rules for High Entropy AlloysScott R. Broderick0Stephen A. Giles1Debasis Sengupta2Krishna Rajan3Department of Materials Design and Innovation, University at Buffalo, Buffalo, NY 14260, USACFD Research Corporation (CFDRC), Huntsville, AL 35806, USACFD Research Corporation (CFDRC), Huntsville, AL 35806, USADepartment of Materials Design and Innovation, University at Buffalo, Buffalo, NY 14260, USAThe number and types of phases formed in high entropy alloys (HEAs) have significant impacts on the mechanical properties. While various machine learning approaches were developed for predicting whether an HEA is single or multiphase, changes in chemistry and/or composition can lead to other changes across length scales, which affect material performance. To address this challenge, we introduce a graph-based approach, which captures the similarity of alloys across these length scales, and which defines design pathways for the chemical modifications of alloys. Our network defines different regimes of alloys and therefore allows one to design within the same material regime. This approach, which also provides a new genre of HEA phase diagrams, enhances the design of alloys through control of the phase(s) present while maintaining other relevant alloy properties.https://www.mdpi.com/2073-4352/15/1/23high entropy alloysgraph theoryphase formationsmechanical properties |
| spellingShingle | Scott R. Broderick Stephen A. Giles Debasis Sengupta Krishna Rajan Graph-Based Data Analysis for Building Chemistry–Phase Design Rules for High Entropy Alloys Crystals high entropy alloys graph theory phase formations mechanical properties |
| title | Graph-Based Data Analysis for Building Chemistry–Phase Design Rules for High Entropy Alloys |
| title_full | Graph-Based Data Analysis for Building Chemistry–Phase Design Rules for High Entropy Alloys |
| title_fullStr | Graph-Based Data Analysis for Building Chemistry–Phase Design Rules for High Entropy Alloys |
| title_full_unstemmed | Graph-Based Data Analysis for Building Chemistry–Phase Design Rules for High Entropy Alloys |
| title_short | Graph-Based Data Analysis for Building Chemistry–Phase Design Rules for High Entropy Alloys |
| title_sort | graph based data analysis for building chemistry phase design rules for high entropy alloys |
| topic | high entropy alloys graph theory phase formations mechanical properties |
| url | https://www.mdpi.com/2073-4352/15/1/23 |
| work_keys_str_mv | AT scottrbroderick graphbaseddataanalysisforbuildingchemistryphasedesignrulesforhighentropyalloys AT stephenagiles graphbaseddataanalysisforbuildingchemistryphasedesignrulesforhighentropyalloys AT debasissengupta graphbaseddataanalysisforbuildingchemistryphasedesignrulesforhighentropyalloys AT krishnarajan graphbaseddataanalysisforbuildingchemistryphasedesignrulesforhighentropyalloys |