ISIS Neutron and Muon Source Data Journal

Local structure of complex half-Heusler thermoelectrics with low thermal conductivity

Abstract: The aim of the proposal is to use total scattering and pair distribution function analysis to study the local structure of three novel half-Heusler materials. These are rapidly quenched and slow-cooled Nb5/6CoSb with intrinsic vacancies and Zn0.5Ti0.5NiSb. In the former system heat treatment affects the short range clustering of Nb vacancies and leads to substantial differences in thermal conductivity. The latter system has an an intrinsically low thermal conductivity, despite the absence of mass or strain disorder. Large box Reverse Monte Carlo simulations will be used to determine the real-space structure of these materials. Improved knowledge of the structure is of vital importance to understand the measured low thermal conductivity in these materials systems.

Principal Investigator: Dr Jan-Willem Bos
Experimenter: Mr Blair Kennedy
Experimenter: Mr Ziheng Gao
Local Contact: Dr Ronald Smith
Experimenter: Mr Toby Fairs
Experimenter: Ms Kim-Isabelle Mehnert

DOI: 10.5286/ISIS.E.RB2420173

ISIS Experiment Number: RB2420173

Publisher: STFC ISIS Neutron and Muon Source

Data format: RAW/Nexus
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Data Citation

The recommended format for citing this dataset in a research publication is as:
[author], [date], [title], [publisher], [doi]

For Example:
Dr Jan-Willem Bos et al; (2025): Local structure of complex half-Heusler thermoelectrics with low thermal conductivity, STFC ISIS Neutron and Muon Source, https://doi.org/10.5286/ISIS.E.RB2420173

Data is released under the CC-BY-4.0 license.