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

Adamo, CG and Srivastava, A and Legese, SS and Kumar, D and Kawamura, Y and Serbesa, AT and Punathil Raman, S and Olu, FE and Tiwary, CS and Singh, AK and Chattopadhyay, K (2024) Integrated First Principles and Experimental Investigation of Thermoelectric Transport in Zr/Ti Half-Heusler-Type High Entropy Alloys. In: Energy Technology .

PDF Ene_tec_2024 - Published Version Restricted to Registered users only Download (4MB) | Request a copy

Abstract

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. © 2024 Wiley-VCH GmbH.

Item Type:	Journal Article
Publication:	Energy Technology
Publisher:	John Wiley and Sons Inc
Additional Information:	The copyright for this article belongs to John Wiley and Sons Inc.
Keywords:	Electron probe microanalysis; Entropy; Phonons; Scanning electron microscopy; Titanium alloys; X ray diffraction analysis, Anharmonicities; Density-functional-theory; Experimental investigations; Figure of merit; First-principles investigations; Half-heusler; Half-Heusler alloys; High entropy alloys; Thermoelectric; Titania, Density functional theory
Department/Centre:	Division of Chemical Sciences > Materials Research Centre Division of Interdisciplinary Sciences > Interdisciplinary Centre for Energy Research Division of Mechanical Sciences > Materials Engineering (formerly Metallurgy)
Date Deposited:	29 May 2024 04:27
Last Modified:	29 May 2024 04:27
URI:	https://eprints.iisc.ac.in/id/eprint/84920

Actions (login required)

View Item