DoE Funding Opportunity - Computational Methodologies to Design, Engineer, and Evaluate Materials for Fossil Energy Applications

Novel materials that can withstand high temperatures and extreme environments, as well as those needed for the separation and storage of hydrogen are dominant themes in materials development for efficient energy systems. For the former, basic requirements are elevated melting temperatures, high oxidation and corrosion resistance, the ability to resist creep, and high toughness. Obtaining these properties encompass some of the most challenging problems in materials science. Computer simulation to study the structure, properties, and processing of materials on the atomic scale is needed to speed the advancement of innovative strategies that would replace traditional, trial-and-error experimental methods which are costly and time-consuming. A wide range of computer modeling tools, ranging from highly accurate quantum mechanics (electronic structure) methods to simple interatomic potentials, could be brought to bear on addressing critical materials needs. Experimental verification and testing in combination with computational approaches is desirable. Read more