Abstract:
The role of solid transmutation atoms in the formation of irradiation-induced He bubbles in the cubic silicon carbide(3C-SiC) matrix is unclear. The effects of Mg, Be, Al atom on the formation energies(E
fs) and diffusion behavior of He in the 3C-SiC matrix were studied using the density functional theory. The calculation results show that the He atom is mainly stable in the tetrahedral gap composed of Si or C atoms in the 3C-SiC matrix, and it is easier to migrate between adjacent gaps. When the transmutation atomic concentration increases from 0 to 5 at.%, the formation energy of the He atom in the TC carbon tetrahedral gap first plummets and then linearly changes with the increase of the solid atomic concentration, while the formation energy of the He atom in the silicon tetrahedral gap is a function of the concentration of solid atoms. Three solid atoms increases gradually, and the migration barrier of the He atom from Si interstice to C interstice is a function of concentration of many times, and the diffusion coefficient is inversely correlated with the barrier curve. Regardless of the path and doping concentration, the addition of solid atoms promotes the migration of He atoms, which provides favorable conditions for the nucleation growth of bubbles.