First-Principles-Based Framework for Discovery and Design of Sustainable Non-Rare-Earth High-Temperature Alloy Systems

In this STTR Phase I project, CFD Research Corporation and University of Nebraska at Omaha will develop a preliminary computationally-driven first-principles framework for discovery and design of non-RE-containing alloys for high temperature applications. While rare-earth (RE) based alloys have played a pivotal role in modern defense and high-tech industry, sustainability of RE-based materials is being questionable. New design framework for non-RE high performance materials proposed in this work is powered by state-of-the-art first-principles methods identifying the relationship between the atomic configuration and thermo-mechanical/magnetic properties of the material. During Phase I, we will focus on demonstrating the feasibility of the approach by investigating the thermodynamic stability, magnetic anisotropy, and mean-field estimated Curie temperatures of proposed selenide structures. Successful completion of Phase I effort will be bridged to the Phase II work where a wider range of candidate materials will be examined and screened out for further computational and experimental investigation. Phase II work will also introduce multiscale simulation technique and promote experimental synthesis and characterization of several prominent candidate materials for confirmation of their magnetic performance.