DoE Funding Opportunity - Computer-Aided Design of High-Temperature Materials

The quest for high-temperature materials is one of the dominant themes in materials development for efficient energy systems. High-temperature materials are a fast-moving research area with numerous practical applications. Materials that can withstand extremely high temperatures and extreme environments are generating considerable attention worldwide; however, designing materials that have low densities, elevated melting temperatures, oxidation resistance, creep resistance, and intrinsic toughness encompass some of the most challenging problems in materials science. Traditional approaches to alloy design have involved the trial-and-error method of adding various alloying elements to the base alloy and experimentally measuring the effect. This is best demonstrated in the previous development of superalloy turbine materials, where particular alloying elements are added for their historically known effect on a particular property of the alloy. This process is not suited for true process parameter optimization, but instead only achieves a “local minimum” based on the limited phase-space explored. To overcome this limitation, and thereby lead to a better composition in a more efficient research effort, it is desirable to have a computational approach to alloy design and performance prediction. The search for high-temperature materials is largely based on traditional, trial-and-error experimental methods which are costly and time-consuming. An effective way to accelerate research in this field is to use advances in materials simulations and high performance computing and communications to guide experiments. This synergy between experiment and advanced materials modeling will significantly enhance the synthesis of novel high-temperature materials. The studies should only address materials of interest to fossil energy conversion systems. More information