A Dedicated Virtual Laboratory for Inventing Future Materials

CreativeC and partners propose to assist the Air Force in the virtual design and prediction of future materials, especially in the design of alloys. Our 2019 New Mexico Small Business Assistance Grant Team accomplished a Computational Materials Grand Challenge. We predicted, synthesized, and validated physical properties for a new, previously unknown material. The goal of this proposal is to show a 20x or greater speedup for AFRL VASP Quantum Chemistry simulations. As part of the demonstration of capability we attempt to predict a titanium alloy with mechanical properties nearly identical to human bone, for the manufacture of hip and knee replacements. The deliverable is a quantification of speedup for actual AFRL VASP simulations, performed at or near Wright-Patterson AFB, in our mobile office, by our Dedicated Virtual Laboratory (DvL). In a recent publication, coauthored by Dr. Benji Maruyama of the Air Force Laboratory Autonomous Research System (ARES) project, it states “Advanced materials affect most, if not all, aspects of life today”  The article also states “The timelines for materials discovery, development and deployment are long, and the process is capital intensive. Typically, new materials technologies reach the market after 10–20 years of basic and applied research” and “Bridging the gaps between independent technologies that are essential to materials discovery and incorporating them into a single platform will alleviate the clash that often happens between theory and experiment. Platforms that integrate AI with automated and robotized synthesis and and characterization have the potential to accelerate the entire materials discovery and innovation process to reduce this time by an order of magnitude." This proposal demonstrates exactly the "Bridging" Dr. Maruyama describes. In fact, CreativeC and partners have incorporated theory, synthesis, experimentation, and validation to invent a previously unknown alloy of predicted material characteristics, in less than 2 years. This is an order of magnitude faster than the 10-20 years normally needed, just as Dr. Maruyama predicted.