DMREF/GOALI/Collaborative Research: Computational Design, Rapid Processing and Characterization of Multiple Classes of Materials to Accelerate Materials Innovation

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Science-based design of new materials for mechanical applications in aerospace, transportation, tooling, energy and biomedical industries is crucial to continued American economic competitiveness. Breakthrough technologies and innovative applications are often enabled by new materials science; however, the timeline from concept to commerce, based on past approaches, has been too long. Recent advances in computational modeling science and material manufacturing techniques provide new avenues for discovering, designing and commercializing new materials at a greatly accelerated pace. This Designing Materials to Revolutionize and Engineer our Future (DMREF) Grant Opportunity for Academic Liaison with Industry (GOALI) collaborative research award supports fundamental research to enable such discoveries in multiple material classes. The basic approach is the generation of fundamental materials data regarding the relationship between chemical composition and mechanical behavior, using a technologically important material system, titanium-boron, as a basis. The research involves an integrated effort between academia and industry. It comprises collaborative computational modeling and discovery, rapid synthesis and analysis of new material properties, product design, development and testing, as well as the training of future engineers in advanced manufacturing settings provided by the industry partners. The focus of this research is on the development of the CALPHAD-type thermodynamic and phase data for ternary Ti-B-X (X=Fe/Mo/Nb) materials, and on first-principles modeling and mechanical property data development for the key phases of these materials' microstructures. This material system is uniquely versatile, and uncovering its governing properties and data will enable science-driven material design spanning the classes of metal-matrix composites, cermets and monolithic ceramics. Novel material designs will be created using recent advances in computational techniques that model material behavior on the scale of the atoms and their crystal lattice structures. Using the models to evaluate multiple virtual material designs, the research will rapidly optimize boride phase compositions for hardness, strength and wear resistance, and that of the beta-Ti metal phase for ductility and toughness, by computing predictions of the solute partitioning levels and the elastic slip and deformation properties. The experiments will validate the models and the data set by fully demonstrating their utility through rapid synthesis and characterization of multiple compositions of boride ceramics, cermets and metal-boride composites. The characterization will span three length scales: 1) the phase-scale, by nano-indentation, 2) the specimen-scale, by tensile, flexure and fracture toughness testing, and 3) the component-scale, by application-centered testing. A mechanical property database for each class of materials will be launched, whereby the data on borides (e.g., hardness, modulus and strength of phases as functions of composition) and other properties will be disseminated. The GOALI component includes student-driven Research-in-Industry, Industry-in-Academia, and timely evaluations by an Industry Advisory Panel formed to support this research.