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

TL;DR

This paper uses first-principles calculations with ShengBTE to accurately predict the lattice thermal conductivity of TiNiSn, aligning well with experimental data, and highlights the dominance of lattice contributions in thermal transport.

Contribution

It provides the first detailed theoretical estimation of TiNiSn's lattice thermal conductivity using ShengBTE, aiding thermoelectric material optimization.

Findings

Calculated room temperature lattice thermal conductivity is 7.6 W/mK.

Total and lattice thermal conductivities agree with experimental data.

Lattice contribution dominates total thermal conductivity.

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.