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Zrconium carbide (ZrC) is a gray-black powder with a NaCI-type face-centered cubic crystal structure. It is a high-strength, low-density material with good corrosion resistance and excellent radiation tolerance. ZrC is a good choice for use in high-temperature structural materials. It is insoluble in water, soluble in HF and HNO3, and can form solid solutions with TiC, NbC and TaC. It has a good thermal conductivity and is resistant to oxidation.

ZC is widely used in nuclear applications because of its excellent radiation response. It resists amorphization and is capable of self-healing after radiation damage. To understand the radiation damage mechanisms in ZrC, we employ density functional theory to simulate point defect kinetics. We calculate the migration barriers for simple point defects and estimate the rates of C and Zr interstitial and vacancy diffusion and Frenkel pair recombination. We show that a large concentration of C vacancies significantly reduces the barrier, allowing facile radiation damage repair.

We characterized the ZrC surface using X-ray diffraction (X’Pert Pro, PANalytical B.V., Almelo, The Netherlands). Our results showed that the starting powder was very close to stoichiometry. This was confirmed by finite element simulations, which also show that the ZrC surface becomes denser as temperature is raised. The calculated heat capacities increase drastically with temperature and exhibit a clear dependence on the Debye temperature and the relative density. The simulated results were well in agreement with experimental data from other sources. For a given volume, the specimens with higher relative density require more energy to raise their temperature.

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