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Ordered Structures and Thermoelectric Properties of MNiSn (M = Ti, Zr, Hf)-Based Half-Heusler Compounds Affected by Close Relationship with Heusler Compounds

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Abstract

Half-Heusler compounds are excellent thermoelectric materials. A characteristic of the half-Heusler–type ordered structure is the vacancy site that occupies one-fourth of all the lattice points. Therefore, a half-Heusler ABX phase (where A and B are typically transition metal elements, such as Ti, Zr, and Hf, and X represents a half-metal element such as Sn or Sb) has a crystallographically close relationship with a Heusler AB2X phase in the sense that the vacancy site in the half-Heusler phase is filled with B atoms in the Heusler phase. The thermoelectric properties are improved or affected by point lattice defects related to the vacancy site and the B site, such as the antisite atom B in the vacancy site, vacancies in the B site, and vacancy-site occupancy by quaternary C atoms. A modulated-like nanostructure due to point defects regarding vacancies and Ni atoms is formed for an instance in ZrNiSn alloys even close to the stoichiometric composition. Ni-rich nanoclusters are locally formed by excessive Ni antisite atoms in the vacancy site, which work as precursors of Heusler precipitates (TiNi2Sn, ZrNi2Sn, and so forth). The vacancy-site occupation in ZrNiSn with Co and Ir results in the drastic conversion of thermoelectric properties from n type to p type, and the effective reduction of the lattice thermal conductivity.

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Acknowledgements

A series of research works related to the present article was partially supported by Grants-in-Aid for Scientific Research No. 23246120—Japan Society for Promotion of Science (JSPS), and Advanced Low Carbon Technology Research and Development Program—Japan Science and Technology Agency (JST-ALCA). The authors are deeply grateful to the group members.

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  1. Department of Materials Science and Engineering, Interdisciplinary Graduate School of Science and Engineering, Tokyo Institute of Technology, Yokohama, 226-8502, Japan

    Yoshisato Kimura & Yaw-Wang Chai

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  1. Yoshisato Kimura
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Correspondence to Yoshisato Kimura.

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Kimura, Y., Chai, YW. Ordered Structures and Thermoelectric Properties of MNiSn (M = Ti, Zr, Hf)-Based Half-Heusler Compounds Affected by Close Relationship with Heusler Compounds. JOM 67, 233–245 (2015). https://doi.org/10.1007/s11837-014-1233-3

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