First principle study of intrinsic defects in hexagonal tungsten carbide

The characteristics of intrinsic defects are important for the understanding of self-diffusion processes, mechanical strength, brittleness, and plasticity of tungsten carbide, which present in the divertor of fusion reactors. Here, we use first-principles calculations to investigate the stability of point defects and their complexes in WC. Our calculation results confirm that the formation energies of carbon defects are much lower than that of tungsten defects. The outward relaxations around vacancy are found. Both interstitial carbon and interstitial tungsten atom prefer to occupy the carbon basal plane projection of octahedral interstitial site. The results of isolated carbon defect diffusion show that the carbon vacancy stay for a wide range of temperature because of extremely high diffusion barriers, while carbon interstitial migration is activated at lower temperatures for its considerable lower activation energy. These results provide evidence for the presumption that the 800K stage is attributed by the annealing out of carbon vacancies by long-range migration.Comment: Submitted to Journal of Nuclear Material