CAREER: First-Principles Modeling of Titanium-Oxygen-Solute Intreaction: Materials Design for Improved Energy Efficiency

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The University of Illinois will develop a long-term computer modeling study of how different chemical additions?like niobium, tantalum, vanadium, and zirconium?change the properties of oxygen in titanium to design new titanium alloys for widespread use. The computer model starts with an understanding of how atoms bind to each other to model changes in chemical bonds as the metal is bent and shaped. Too much oxygen usually makes titanium brittle, but other elements in an alloy can change how oxygen acts. These different chemical additions change chemical bonding, which makes the alloy stronger/weaker, or ductile/brittle. Modeling changes in strength and ductility allows researchers to design and optimize new titanium alloys in a computer, rather than through expensive trial-and-error approaches. At the same time, new computational modeling methods will be developed that make this new study possible, and allow other researchers to apply these techniques to other materials. Titanium alloys have good corrosion resistance and mechanical properties which make them ideal for many aerospace, nautical, and even automotive applications; as titanium alloys replace heavier alloys, fuel consumption and greenhouse gas emission from transportation is reduced. The computer modeling will allow the design of new alloys much more rapidly, and allow titanium alloys to enter widespread use for transportation. At the same time, computational modeling methods will be incorporated into undergraduate education to enhance learning for students at Illinois. The outreach program specifically targets the pipeline of minority students into STEM careers by enhancing high school science education, recruitment to engineering schools, and improving retention.