Alloying effect on the lattice thermal conductivity of MNiSn half-Heusler alloys. Issue 1 (8th December 2022)

• Record Type: Journal Article
• Authors: Rabin, Daniel; Fuks, David; Gelbstein, Yaniv
• Is Part Of: Physical chemistry chemical physics. Volume 25:Issue 1(2022)
• Page Start: 520
• Page End: 528
• Publication Date: 2022-12-08
• Subjects: Chemistry, Physical and theoretical -- Periodicals; 541.3
• DOI: 10.1039/d2cp04653a
• Languages: English
• ISSNs: 1463-9076

Abstract

Abstract : The lattice thermal conductivity of MNiSn (M = Ti, Zr, Hf) half-Heusler (HH) alloys was studied. Abstract : The lattice thermal conductivity of MNiSn (M = Ti, Zr, Hf) half-Heusler (HH) alloys was studied. Ab initio DFT calculations were used for the calculation of the material physical properties. A combination of the Slack model and Klemens analytical alloying model was used to simulate the lattice thermal conductivity as a function of composition and temperature. Our results emphasize the major role of point defect scattering in a single-phase state of HH alloys because of the mixing of elements in the M-sub-lattice, especially at the high working temperature of the thermoelectric material. We performed a series of calculations from pure unalloyed compounds to multicomponent compositions with five elements in the M sub-lattice of (Ti, Zr, Hf, Al, Sc)NiSn.