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Article
Electronic Structure and Thermal Conductivity of Zirconium Carbide with Hafnium Additions
Journal of the American Ceramic Society
  • Yue Zhou
  • William Fahrenholtz, Missouri University of Science and Technology
  • Joseph T. Graham, Missouri University of Science and Technology
  • Greg Hilmas, Missouri University of Science and Technology
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.

Department(s)
Materials Science and Engineering
Second Department
Nuclear Engineering and Radiation Science
Comments

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
Document Type
Article - Journal
Document Version
Citation
File Type
text
Language(s)
English
Rights
© 2021 American Ceramic Society, All rights reserved.
Publication Date
9-1-2021
Publication Date
01 Sep 2021
Citation Information
Yue Zhou, William Fahrenholtz, Joseph T. Graham and Greg Hilmas. "Electronic Structure and Thermal Conductivity of Zirconium Carbide with Hafnium Additions" Journal of the American Ceramic Society Vol. 104 Iss. 9 (2021) p. 4708 - 4717 ISSN: 0002-7820; 1551-2916
Available at: http://works.bepress.com/joseph-graham/60/