Quantum-Computing-Aided Materials Research and Development

Quantum computing has the potential to exponentially outperform classic computers for certain problems due to their use of qubits. The use of quantum computing could be particularly useful for the discovery of novel lightweight materials with high-temperature strength properties that far exceed traditional material systems. One exciting class of materials known as High Entropy Alloys (HEAs) are alloys made up of multiple principal elements, compared to traditional alloys made from one principal element. Because almost any combination is possible, there are billions of potential material systems that could be studied to identify novel lightweight materials with exceptional high temperature performance. In this Phase I STTR, Texas Research Institute (TRI) and Colorado School of Mines (CSM) propose an integrated computational materials engineering (ICME) approach to study the vast compositional space of Light High Entropy Alloys (LHEAs) for high temperature applications. The ICME approach will develop a down selection process that will define the compositional space desired and then utilize density functional theory (DFT) and molecular dynamic (MD) to predict properties of the most promising material systems. This approach will infuse quantum computing at specific points within this framework to expedite the materials discovery process. Approved for Public Release | 22-MDA-11339 (13 Dec 22)