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We present a model calculation of the lattice thermal conductivity of ZrNiSn-based half-Heusler thermoelectric compounds for temperatures where phonon scattering is dominated by Umklapp and point defect scattering. The difference in mass between impurity and host atoms dominates point defect scattering for alloying Hf on the Zr sublattice, whereas differences in size and interatomic coupling forces between impurity and host atoms dominate point defect scattering for alloying Pd on the Ni sublattice. Because Pt is heavier and larger than Pd, we predict that Pt will further reduce lattice thermal conductivity when alloyed on the Ni sublattice of these half-Heusler compounds.

We report on the effects of partial substitution of nickel by palladium on the thermoelectric properties of ZrNiSn-based half-Heusler compounds. It is shown that the substitution of palladium for nickel results in a significant, beneficial reduction of the thermal conductivity. The Seebeck coefficient also decreases, but only by a small amount. In the Hf 0.5 Zr 0.5 Ni 0.8 Pd 0.2 Sn 0.99 Sb 0.01 compound, a power factor of 22.1 W K Ϫ2 cm Ϫ1 and a thermal conductivity as low as 4.5 W/m K are measured at room temperature. The dimensionless figure of merit ZT increases with increasing temperature and reaches a maximum value of 0.7 at about 800 K.

CeFe4Sb12 is a member of a class of advanced thermoelectric materials. In order to evaluate this material’s potential for such applications, we have measured a variety of its properties at low temperature, including thermal conductivity, thermoelectric power, electrical resistivity, Hall coefficient, and magnetic susceptibility.

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