Skip to main content
Article
First-Principles Study of the Thermal Properties of Zr2C and Zr2CO
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
  • Gregory E. Hilmas, Missouri University of Science and Technology
Abstract

First-principles calculations of lattice thermal conductivities and thermodynamic properties of Zr2C and Zr2CO were performed using the quasi-harmonic approximation. Oxygen in the lattice gives Zr2CO higher bonding strength than Zr2C. Thus, the mechanical properties of Zr2C are enhanced when the vacancies in its crystal structure are filled with oxygen. Among the critical parameters that determine the lattice thermal conductivity, Zr2C has significantly higher Grüneisen parameters, thus Zr2C has lower lattice thermal conductivity than Zr2CO. In addition, Zr2CO has a higher heat capacity and thermal expansion coefficient than Zr2C at most temperatures. These results indicate that the addition of oxygen has increased the stiffness and thermal conductivity of zirconium carbide that contains a large fraction of carbon vacancies due to the filling of vacancies in the Zr2C lattice and the formation of Zr–O bonds.

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

National Science Foundation, Grant DMR 1742086

Keywords and Phrases
  • first-principles theory,
  • thermal conductivity,
  • zirconium/zirconium compounds
Document Type
Article - Journal
Document Version
Final Version
File Type
text
Language(s)
English
Rights
© 2023 Wiley, All rights reserved.
Publication Date
7-1-2022
Publication Date
01 Jul 2022
Citation Information
Yue Zhou, William Fahrenholtz, Joseph T. Graham and Gregory E. Hilmas. "First-Principles Study of the Thermal Properties of Zr2C and Zr2CO" Journal of the American Ceramic Society Vol. 105 Iss. 7 (2022) p. 4921 - 4929 ISSN: 1551-2916; 0002-7820
Available at: http://works.bepress.com/greg-hilmas/295/