Integrated First Principles and Experimental Investigation of Thermoelectric Transport in Zr/Ti Half‐Heusler‐Type High Entropy Alloys

A novel high‐entropy alloy based on zirconium (Zr) and titanium (Ti) within the half‐Heusler (hH) system is successfully synthesized via arc melting followed by heat treatment. Structural and microstructural analyses are conducted utilizing scanning electron microscopy, electron probe microanalysis, and X‐Ray diffractometry, revealing a cubic hH structure (F4¯3m). Investigation of the thermoelectric transport properties across a temperature range from room temperature to 973 K is indicated by favorable thermoelectric figure of merit values at elevated temperature regimes. Remarkably, the experimental thermal data exhibit excellent agreement with density functional theory calculations about phonon dispersion, phonon group velocity, and Grüneisen parameters, elucidating the role of crystal distortion‐induced anharmonicity in retarding phonon heat transport, thereby enhancing its suitability for thermoelectric applications.