Theory-Driven Protocols for Replacing Elemental Composition of Strategic Materials

Historically, materials discovery has been a costly and slow process that resulted either accidently from trial-and-error Edisonian experimentation or more deliberately based on the intuition gained from the trial-and-error approach. The time and cost needed to discover new materials using current approaches is on the order of millions of dollars and decades of research. In today's world, technology is rapidly evolving and major industries depend on material advancement to bring new products to market. Thus, there is a need to accelerate materials discovery and development. In this STTR program, QuesTek Innovations LLC, a leader in ICME (Integrated Computational Materials Engineering), will partner with Professor Chris Wolverton from Northwestern University to develop a theory-driven compound discovery methodology. Our unique approach will involve high throughput DFT and data mining based approaches. With these tools, the materials design engineer will be able to start with a desired property or set of properties, and determine from these materials systems a collection of candidate compounds that can be explored further.