Examining the thermal conductivity of half-Heusler alloy TiNiSn by first-principles calculations

Abstract

The thermoelectric properties of half-Heusler alloy TiNiSn have been studied for decade, however, theoretical report on its thermal conductivity is still little known, because it is difficult to estimate effectively the lattice thermal conductivity. In this work, we use the ShengBTE code developed recently to examine the lattice thermal conductivity of TiNiSn. The calculated lattice thermal conductivity at room temperature is 7.6 W/mK, which is close to the experimental value of 8 W/mK. We also find that the total and lattice thermal conductivities dependent temperature are in good agreement with available experiments, and the total thermal conductivity is dominated by the lattice contribution. The present work is useful for the theoretical prediction of lattice thermal conductivity and the optimization of thermoelectric performance.

Accepted by J. Phys. D on 14-4-2015

References in corpus (3)

• BoltzTraP. A code for calculating band-structure dependent quantities
• Low thermal conductivity and triaxial phononic anisotropy of SnSe
• Enhanced thermoelectric performance in TiNiSn-based half-Heuslers

Cited by in corpus (3)

• Characterization of rattling in relation to thermal conductivity: ordered half-Heusler semiconductors
• Lattice Thermal Conductivity of NiTiSn Half-Heusler Thermoelectric Materials from First-Principles Calculations
• Electronic and phonon contributions to the Thermoelectric properties of newly discovered half-Heusler alloys XHfPb (X= Ni, Pd, and Pt)