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Predictive Computational Metallurgy

Final Report Summary - PRECOMET (Predictive Computational Metallurgy)

This project on “Predictive Computational Metallurgy” has led to the development of new insights into, and theory-driven materials design concepts for, the most advanced metal alloys being pursued today. These alloys are sought for their promise in applications for energy-efficiency as a result of their low weight, high strength, and/or high temperature capabilities, but they all require fundamental understanding to be fully exploited and optimized. The project made seminal advances in the predictive understanding of (i) so-called High Entropy Alloys – random alloys composed of many different types of atoms in a single crystal structure – that can possess high strength, high toughness, or high strength at high temperature; (ii) Advanced High Strength Steels where the coexistence of two different crystal phases enables the attainment of high ductility and toughness, and (iii) Magnesium alloys that overcome the low ductility of pure Mg to enable the creation of lightweight structural components. In each case, the research in this project provided a new physical understanding of the atomic-scale processes controlling the material performance and a theoretical basis for the selection of alloying elements that could lead to enhanced performance relative to existing materials.