A molecular dynamics simulations were made of diffusion processes in the vicinity of a grain boundary. Calculations were carried out for the symmetrical tilt boundary Σ = 5 at high temperatures. It was shown that ,in the vicinity of the grain boundary region, high-temperature heating caused noticeable atomic displacements and thus governed active grain boundary diffusion. The calculation results demonstrated that the grain boundary diffusion parameters could be estimated with quite high accuracy on the basis of molecular dynamics calculations. This gave an opportunity to study the atomic mechanisms via which temperature and external mechanical fields influenced diffusion processes and structural rearrangement both in the vicinity of the grain boundary and within the grain bulk.

Calculation of Diffusion Properties of Grain Boundaries in Nanocrystalline Copper. S.G.Psakhie, K.P.Zolnikov,  D.S.Kryzhevich: Physical Mesomechanics, 2008, 11[1-2], 25-8