First-principles study of stability of helium-vacancy complexes below tungsten surfaces

Density function theory calculations have been performed to study the stability of small helium-vacancy (He-V) complexes near tungsten (W) surfaces of different orientations. The results show that the stability of vacancies and He-V complexes near W surfaces depends on surface orientation. However, as the depth below the surface increased beyond about 0.65–0.8 nm, the stability of He-V complexes is similar to the bulk. The formation energies of single vacancies and di-vacancies at depths less than 0.2 nm below the W(110) surface are higher than for W(100) or W(111) surfaces, but have lower energies at depths between 0.2 and 0.65 nm. The formation energies of He-V complexes below W surfaces are sensitive to the geometric orientation of the He and vacancy, especially below the W(111) surface. Within about 0.2 nm of the top layer of the three W surfaces, neither a vacancy nor a di-vacancy can trap He. Because of the lower formation energy of He-V complexes and higher He binding energy to vacancies below the W(110) surface, the He desorption from the W(110) surface is less likely to occur than from the W(100) and W(111) surfaces. Our results provide fundamental insight into the differences in surface morphology changes observed in single W crystals with different surface orientations under He plasma exposure.