Electronic Structure and Thermal Conductivity of Zirconium Carbide with Hafnium Additions


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.


Materials Science and Engineering

Second Department

Nuclear Engineering and Radiation Science


This research was supported by the Ceramics Program in the Division of Materials Research at the U.S. National Science Foundation (DMR 1742086).

Published online: 21 Apr 2021

Keywords and Phrases

First Principles Theory; Thermal Conductivity; Zirconium/Zirconium Compounds

International Standard Serial Number (ISSN)

0002-7820; 1551-2916

Document Type

Article - Journal

Document Version


File Type





© 2021 American Ceramic Society, All rights reserved.

Publication Date

01 Sep 2021