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

总体目标是实现基于知识的热电材料的设计，特别是把重点放在半赫斯勒合金（HHA）。在鲁尔大学机械工程学院，波鸿（RUB）将合成薄膜材料库。样品将被转移至Deutsches Zentrum für Luft- und Raumfahrt的Institut für Werkstoff-Forschung，以进行热电性能表征。热电性能的理论计算将在RUB的先进材料模拟跨学科中心进行。通过结合实验和理论结果，HHA将被筛选出良好的热电性能。因此，将详细研究所确定的合金，以获得热电优值并阐明微观结构的作用。使用计算方法的相稳定性和热电性能的潜在稳定的合金范围很广，将涵盖。这些计算将决定一个新的合金系统的选择进行仔细研究的实验和理论。

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.