Electronic structure and thermal conductivity of zirconium carbide with hafnium additions

Abstract The lattice thermal conductivity of ZrC with different Hf contents was investigated theoretically. The density of states and electron density differences were calculated for ZrC and (Zr,Hf)C containing 3.125 or 6.25 at% Hf. It was found that the electronic structure did not change significantly with the Hf additions. Lattice thermal conductivities were calculated for all of the compositions by combining first‐principles calculations with the Debye–Callaway model. The theoretical lattice thermal conductivity of ZrC was 68 W·m −1 ·K −1 at room temperature. When adding 3.125 and 6.25 at% Hf into ZrC, the lattice thermal conductivities decreased to 18 and 15 W·m −1 ·K −1 , respectively. The mechanism for the decreased conductivity is that with the addition of Hf impurities, the frequency of the acoustic phonons decreased, which resulted in decreases in the Debye temperature and lattice thermal conductivity.