A D V A N C E D M A T E R I A L S & P R O C E S S E S | M A R C H 2 0 2 3 1 7 The IntegratedMaterials&Processes Design Group (IMPD Group) at Worcester Polytechnic Institute (WPI) has designed a software package that predicts mechanical properties of high-entropy alloys (HEAs) in all compositional ranges, including large and complex systems. It also helps customers who have identified specific compositions to predict the performance of the mechanical property under high-temperature conditions. The new software package is called HEA_ML and was developed by extensive testing on the quinary AlCo-Cr-Fe-Ni alloy system with both first-principles density functional theory (DFT) calculations and machine learning (ML). The result is a substantial database that is the foundation for this modeling software. With this technology, IMPD Group researchers and product users can provide elevated-temperature predictions, as well as mechanical-property predictions. It also streamlines costs and time, because the ML model will automatically train the dataset and expand the properties to high-order systems, without the need for many ab initio (first principles) inputs. NEED FOR PREDICTING HEA PROPERTIES The need to predict the mechanical properties of HEAs has become critical as the aerospace, automotive, and military industries replace superalloys with single phase and dual phase HEAs. Because of these alloys’ superior strength at intermediate and high temperatures, and because of their ability to perform well under other extreme conditions, the Al-Co-Cr-Fe-Ni alloy is gaining in popularity. This alloy is incredibly important to the aerospace industry, which requires materials that can withstand not only extreme temperatures, but also harsh conditions, such as exposure to high-energy radiation. Al-Fe-Co-Cr-Ni HEAs have a high melting point and good thermal stability, which makes them well suited for high-temperature applications, such as in turbine and engine components. The high strength and good wear resistance also makes them suitable for use in structural components and in aircraft skins. It is also worth noting that most alloys used in aerospace are typically hard to fabricate. HEAs are an excellent alternative. They can be manufactured by powder metallurgy, conventional casting, and solidification, as well as additive manufacturing. All of this enhances design flexibility and freedom. Plus, the fact that these alloys are lightweight and cheaper to fabricate than conventional superalloys (or commercial alloys) is another reason for the increased interest in them, especially in the aerospace industry. But as these alloys become more commonly used, the need to better understand how they will perform under various scenarios has become critical. Current software, based on Calphad and other compositional calculations and analyses, focus on phase stability, solidification behavior, and crystallization kinetics of HEAs, which is only one critical part of the equation. The other key issue is the mechanical properties of these alloys. Until now, there hasn’t been a tool oriented toward predicting property design and mechanical properties such as strength, hardness, ductility, and impact resistance in any combination and under various conditions. With this HEA-ML database, users are better able to understand the DESIGN TOOL PREDICTS MECHANICAL PROPERTIES AND HIGH-TEMPERATURE PERFORMANCE OF HIGHENTROPY ALLOYS New software helps predict properties of high-entropy alloys and takes the guesswork out of choosing a composition. Yu Zhong*, Worcester Polytechnic Institute, Massachusetts *Member of ASM International
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