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.


Materials Science and Engineering

Second Department

Nuclear Engineering and Radiation Science


National Science Foundation, Grant DMR 1742086

Keywords and Phrases

first-principles theory; thermal conductivity; zirconium/zirconium compounds

International Standard Serial Number (ISSN)

1551-2916; 0002-7820

Document Type

Article - Journal

Document Version

Final Version

File Type





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Publication Date

01 Jul 2022