Thermal transport mechanism of electrons and phonons in pristine and defective HfB_(2)

Hafnium diboride(HfB_(2))is an important metallic ceramic that works in harsh environments,due to its high strength and thermal conductivity.Although the thermal conductivity of HfB_(2) has been measured,the experimental results are scattered.Also,the thermal transport mechanism of HfB_(2) is not well understood.In this work,we study the thermal transport in both pristine and defective HfB_(2) from first-principles calculations.For the pristine HfB_(2),the room-temperature thermal conductivities are 175.0 and 157.7 W·m^(-1)·K^(-1)on a-and c-axes,respectively,where the contributions from electron and phonon are comparable.The Lorenz number is significantly smaller than the Sommerfeld value and shows a temperature dependence,which demonstrates that the Wiedemann-Franz law cannot be used to estimate electronic thermal conductivity.The phonon-isotope and the phonon-electron scattering are non-negligible compared to the phonon-phonon scattering.For the defective HfB_(2),the grain size effects are negligible with length scales larger than 1μm.The pore can limit thermal conductivity when its occupancy is larger than 10%.The vacancy is found to induce scattered results in experiments.The phonon thermal conductivity significantly reduces even with only 1%vacancy,while the electronic thermal conductivity is not sensitive to the vacancy.Our study provides an in-depth understanding of the thermal transport in HfB_(2),and the revealed mechanisms provide important guidance on the design of HfB_(2)-based materials.