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Thermoelectric application of half-Heusler compounds suffers from theirfairly high thermal conductivities. Insight into how effective variousscattering mechanisms are in reducing the thermal conductivity of fabricatedXNiSn compounds (X = Hf, Zr, Ti, and mixtures thereof) is therefore crucial.Here, we show that such insight can be obtained through a concertedtheory-experiment comparison of how the lattice thermal conductivity kLat(T)depends on temperature and crystallite size. Comparing theory and experimentfor a range of Hf0.5Zr0.5NiSn and ZrNiSn samples reported in the literature andin the present paper revealed that grain boundary scattering plays the mostimportant role in bringing down kLat, in particular so for unmixed compounds.Our concerted analysis approach was corroborated by a good qualitativeagreement between the measured and calculated kLat of polycrystalline samples,where the experimental average crystallite size was used as an input parameterfor the calculations. The calculations were based on the Boltzmann transportequation and ab initio density functional theory. Our analysis explains thesignificant variation of reported kLat of nominally identical XNiSn samples andis expected to provide valuable insights into the dominant scatteringmechanisms even for other materials.

The role of grain boundary scattering in reducing the thermal conductivity of polycrystalline XNiSn (X = Hf, Zr, Ti) half-Heusler alloys