CAREER: Developing Quantum Algorithms for High-Entropy Alloy Discovery

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NONTECHNICAL SUMMARYThis CAREER award supports theoretical and computational research that adopts quantum computers in the noisy intermediate-scale quantum era to discover novel alloys known as high-entropy alloys (HEAs), which refer to alloys consisting of multiple elements with the same or nearly the same concentration. A typical HEA adopts a single-phase solid solution structure, where atoms of the constituent elements are located at random sites of a fixed crystal lattice. HEAs made of certain combinations of elements possess unique properties, such as balanced ductility and strength, that are absent in the conventional alloys, where the content of one element dominates the overall concentration. Discovering HEAs is a complex combinatorial problem, where an optimal selection of elements and their corresponding molar ratios significantly affect the resulting materials' properties. This project tackles this problem to search for the "Materials Genome" of HEAs via developing quantum algorithms and implementing them on near-term quantum computers.This award also supports the PI’s educational and outreach activities that aim to prepare for upcoming revolutions in artificial intelligence and quantum computing. The PI will (i) train quantum workforce by providing an integrated training platform through existing Quantum Collaborative at Arizona State University (ASU) for practitioners and a diversified student body through education and research opportunities, course and thesis projects, and summer internships, (ii) train graduate students and mentor underrepresented high school students based upon the existing outreach programs such as the "Science and Engineering Experience" program at ASU, (iii) organize symposia in the annual meetings of main research societies such as the American Physical Society, (iv) organize a special journal issue to collect contributions reporting the frontier of HEA research, and (v) participate in various activities organized by the U.S.-Africa Initiative in Electronic Structure to enhance collaborations between African and U.S. physicists.TECHNICAL SUMMARYThis CAREER award supports theoretical and computational research with an aim to elucidate the underlying physics and mechanisms associated with the materials discovery of high entropy alloys (HEAs). The PI will (i) develop quantum encoding algorithms to convert classical HEA data to quantum data, which will facilitate subsequent quantum search, learning, and exploring and help understand the effects of constituent elements and concentrations of HEAs on the entropy-stabilized phases, (ii) develop quantum search algorithms that use the encoded quantum states as inputs to achieve reduced time complexity in searching a HEA database comparing with classical search, (iii) perform quantum machine learning computations to determine the phase selection of HEAs and achieve a prediction accuracy level that is comparable to classical machine learning models, and (iv) develop quantum walk algorithms to explore the high-dimensional compositional space to achieve rapid explorations of structure-property relationships to discover new HEAs. This award also supports the PI’s educational and outreach activities that aim to prepare for upcoming revolutions in artificial intelligence and quantum computing. The PI will (i) train quantum workforce by providing an integrated training platform through existing Quantum Collaborative at Arizona State University (ASU) for practitioners and a diversified student body through education and research opportunities, course and thesis projects, and summer internships, (ii) train graduate students and mentor underrepresented high school students based upon the existing outreach programs such as the "Science and Engineering Experience" program at ASU, (iii) organize symposia in the annual meetings of main research societies such as the American Physical Society, (iv) organize a special journal issue to collect contributions reporting the frontier of HEA research, and (v) participate in various activities organized by the U.S.-Africa Initiative in Electronic Structure to enhance collaborations between African and U.S. physicists.This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.