Computer Simulation of the Interaction of Junction Disclinations in Nanomaterials with Grain Boundary Vacancies
Junction disclinations are important elements of the structure of nanostructured metals produced by severe plastic deformation (SPD). Effect of these defects on the formation energy of vacancies in grain boundaries (GBs) is studied by means of atomistic computer simulations. Estimates based on the calculations of vacancy formation energies suggest that at least two orders of magnitude increase of the GB diffusion coefficient can be expected due to junction disclinations in nanostructured metals.
Igor S. Golovin and Daniil M. Levin
A. A. Nazarov and R.T. Murzaev, "Computer Simulation of the Interaction of Junction Disclinations in Nanomaterials with Grain Boundary Vacancies", Solid State Phenomena, Vol. 137, pp. 1-8, 2008