The energies of formation and activation for migration of vacancies in the [001] tilt boundary containing a wedge disclination were calculated with the help of atomistic computer simulation using a multi-particle interatomic potential based upon the embedded-atom method. The Σ = 5 (310) θ = 53.13° tilt boundary that contained a negative disclination of strength ω = −4.98° and a positive disclination of strength ω=5.21° was investigated. It was shown that high internal disclination-induced stresses exert a very strong effect on the diffusion coefficient. In the region of about 5nm around the disclination core, the energy characteristics of vacancies could differ markedly from those typical of a defect-free boundary.

Energies of Formation and Activation for Migration of Grain-boundary Vacancies in a Nickel Bicrystal Containing a Disclination. R.T.Murzaev, A.A.Nazarov: The Physics of Metals and Metallography, 2006, 102[2], 198-204