DMREF: NSF-NSERC: High Entropy Quantum Materials

Non-technical description: The traditional approach to new materials discovery and optimization emphasizes perfect crystallinity, minimization of disorder, and the avoidance of complex symmetries, structures, and chemical compositions. High entropy materials, however, embrace a random multi-element solid solution distribution with large configurational entropy to dominate the enthalpy of formation, leading to optimized materials properties. This project aims to develop a new subfield, High Entropy Quantum Materials (HEQMs), to elucidate the potential of configurational entropy for expanding the landscape of quantum phenomena. Utilizing the power of configurational disorder in stabilizing exotic phases of matter, this research will explore several benchmark platforms where configurational entropy is utilized to tune magnetic, topological and correlated electron phases to establish new entropy-function relationships hitherto unrealized in a vast landscape of materials systems. In parallel, this project will have a major impact on the training of undergraduates, graduate students, and post-doctoral associates in synthesis and characterization of materials at the cutting edge of science and technology, and foster interaction of researchers from several different science and engineering disciplines at our universities and national laboratory institutions, and collaborative partnerships around the world. Bringing in both high-throughput synthesis and characterization, solid state chemistry and the computational framework of the AFLOW repository, the activities of this project will integrate experiments, computation and data-driven methods with interdisciplinary collaboration to establish the HEQM landscape as a potential new frontier for the Materials Genome Initiative. Technical description: This research addresses key questions in the new field of HEQMs, establishing a framework for a) exploring how entropy stabilizes new phases, b) identifying theoretical and experimental benchmarks, c) distinguishing high-entropy from non-high-entropy variants, and d) elucidating the role of entropy in emergent low-temperature properties. Key activities include discovery and exploration of new HEQMs using computational prediction and assisted learning techniques, and applying configurational entropy to known quantum materials systems. The focus on four example materials families amenable to high entropy configurations – spinel oxides, transition metal dichalcogenides, half-Heuslers and ThCr2Si2-type systems – will provide a template for benchmarking future directions of this approach. In parallel, establishing a dedicated repository for HEQM data will ensure that knowledge relating to synthesis activities is readily curated, stored and made accessible for analysis and mining, and generated materials data is prepared for public accessibility and application. Together, these activities will accelerate the development of HEQMs as a new avenue for discovery and optimization of quantum phenomena and applications. 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.