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Generative deep learning is powering a wave of new innovations in materials design. In this article, we discuss the basic operating principles of these methods and their advantages over rational design through the lens of a case study on refractory high-entropy alloys for ultra-high-temperature applications. We present our computational infrastructure and workflow for the inverse design of new alloys powered by these methods. Our preliminary results show that generative models can learn complex relationships in order to generate novelty on demand, making them a valuable tool for materials informatics.
Multi-principal-element metallic alloys have created a growing interest that is unprecedented in metallurgical history, in exploring the property limits of metals and the governing physical mechanisms. Refractory high-entropy alloys (RHEAs) have draw
Two new, low activation high entropy alloys (HEAs) TiVZrTa and TiVCrTa are studied for use as in-core, structural nuclear materials for in-core nuclear applications. Low-activation is a desirable property for nuclear reactors, in an attempt to reduce
Whereas exceptional mechanical and radiation performances have been found in the emergent medium- and high-entropy alloys (MEAs and HEAs), the importance of their complex atomic environment, reflecting diversity in atomic size and chemistry, to defec
Understanding the strengthening and deformation mechanisms in refractory high-entropy alloys (HEAs), proposed as new high-temperature material, is required for improving their typically insufficient room-temperature ductility. Here, density-functiona
High entropy alloys (HEAs) are a series of novel materials that demonstrate many exceptional mechanical properties. To understand the origin of these attractive properties, it is important to investigate the thermodynamics and elucidate the evolution