Atomistic Simulation of Self-Diffusion in Nickel Grain Boundaries

Abstract

The self-diffusion coefficients for symmetrical tilt grain boundaries and for grain boundaries of the general type in nickel were calculated by atomistic simulation methods. The special tilt grain boundaries were simulated using a bicrystal model; and general-type grain boundaries, in a nanocrystal model. The self-diffusion coefficient was represented as a temperature dependence. The activation energies of self-diffusion were determined.