In order to capitalize computational modeling and predictions, fast and accurate experimental and characterization techniques are needed for quick validation. In this study, we investigate transition metal chalcogenides using electron microscopy and high-throughput experimental techniques, such as temperature and time-resolved in-situ x-ray diffraction, powered by computational predictions [1]. High-temperature in-situ x-ray diffraction accelerates materials discovery by allowing us to watch a chemical reaction in real time and identify new stable/metastable phases. It provides useful insights into the thermodynamics and kinetics of reactions. Transition metal chalcogenides are particularly interesting because of their understudied nature compared to oxides and d-electron correlations which lead to various interesting properties like superconductivity, meta-magnetic metallic behavior, and quantum phase transitions. We screened 27 new empty ternary chalcogenide systems for novel stable phases with interesting electronic properties as suggested by DFT calculations in 6 months using both conventional and high-throughput synthesis. We studied ternary systems of the form XYZ, where the cation X = Ba, Ca, Sr, La, K, Bi, Pb; Y is a 3d transition metal; and Z = S or Se. We were able to integrate and synchronize the experimental and computational efforts together in a combinatorial approach to bridge the gap between computation and experiment.

High-throughput experimental approach to find new transition metal ternary chalcogenides

253rd National Meeting (2017)

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