Knowledge-based design and screening of thermoelectric half-Heusler alloys using high-throughput computations and experiments

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The overall objective is to implement knowledge-based design of thermoelectric materials, with special focus put on the half-Heusler alloys (HHAs). At the Faculty for Mechanical Engineering at the Ruhr-Universität Bochum (RUB) thin film material libraries will be synthesized. The samples will be transferred to the Institut für Werkstoff-Forschung at Deutsches Zentrum für Luft- und Raumfahrt for characterization with respect thermoelectric properties. Theoretical calculations of thermoelectric properties will be performed at the Interdisciplinary Centre for Advanced Materials Simulation at RUB. By combining the experimental and theoretical results, the HHAs will be screened for favorable thermoelectric properties. Thereby identified alloys will be studied in detail to obtain the thermoelectric figure of merit and elucidate the role of microstructure. Using computational methods the phase stability and thermoelectric properties of a broad range of potentially stable alloys will be covered. These calculation will decide the choice of a new alloy system to be scrutinized both experimentally and theoretically.