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Article
From Thermal Conductive to Thermal Insulating: Effect of Carbon Vacancy Content on Lattice Thermal Conductivity of ZrCₓ
Journal of Materials Science and Technology
  • 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

Lattice thermal conductivities of zirconium carbide (ZrCx, x = 1, 0.75 and 0.5) ceramics with different carbon vacancy concentrations were calculated using a combination of first-principles calculations and the Debye-Callaway model. The Grüneisen parameters, Debye temperatures, and phonon group velocities were deduced from phonon dispersions of ZrCx determined using first-principles calculations. In addition, the effects of average atomic mass, grain size, average atomic volume and Zr isotopes on the lattice thermal conductivities of ZrCx were analyzed using phonon scattering models. The lattice thermal conductivity decreased as temperature increased for ZrC, ZrC0.75 and ZrC0.5 (Zr2C), and decreased as carbon vacancy concentration increased. Intriguingly, ZrCx can be tailored from a thermal conducting material for ZrC with high lattice thermal conductivity to a thermal insulating material for ZrC0.5 with low lattice thermal conductivity. Thus, it opens a window to tune the thermal properties of ZrCx by controlling the carbon vacancy content.

Department(s)
Materials Science and Engineering
Second Department
Nuclear Engineering and Radiation Science
Comments
National Science Foundation, Grant DMR 1742086
Keywords and Phrases
  • First-Principle Calculations,
  • Lattice Thermal Conductivity,
  • Theoretical Study,
  • Zirconium Carbide
Document Type
Article - Journal
Document Version
Citation
File Type
text
Language(s)
English
Rights
© 2021 Elsevier, All rights reserved.
Publication Date
8-20-2021
Publication Date
20 Aug 2021
Citation Information
Yue Zhou, William Fahrenholtz, Joseph T. Graham and Greg Hilmas. "From Thermal Conductive to Thermal Insulating: Effect of Carbon Vacancy Content on Lattice Thermal Conductivity of ZrCₓ" Journal of Materials Science and Technology Vol. 82 (2021) p. 105 - 113 ISSN: 1005-0302
Available at: http://works.bepress.com/greg-hilmas/262/