Stability of concentration-related self-interstitial atoms in fusion material tungsten

Based on the density functional theory, we calculated the structures of the two main possible self-interstitial atoms (SIAs) as well as the migration energy of tungsten (W) atoms. It was found that the difference of the 〈110〉 and 〈111〉 formation energies is 0.05–0.3 eV. Further analysis indicated that the stability of SIAs is closely related to the concentration of the defect. When the concentration of the point defect is high, 〈110〉 SIAs are more likely to exist, 〈111〉 SIAs are the opposite. In addition, the vacancy migration probability and self-recovery zones for these SIAs were researched by making a detailed comparison. The calculation provided a new viewpoint about the stability of point defects for self-interstitial configurations and would benefit the understanding of the control mechanism of defect behavior for this novel fusion material. (paper)