The current state of atomistic theory and computer simulation with regard to the study of grain-boundary structure and diffusion was reviewed. The multiplicity of possible local minimum-energy structures which arose for the structure of a given grain boundary was considered; particularly for the case of a grain boundary in an ordered alloy. The basic features of the interaction of vacancies with a grain boundary were reviewed for the case of special boundaries. The use of combined molecular statics and Monte Carlo techniques for the calculation of diffusion properties of grain boundaries, based upon many-body interatomic potentials, was described. Studies which had been carried out by using molecular dynamics for special grain boundaries in face-centered cubic metals were described. These showed that both vacancy and interstitial mechanisms could be important.

Atomistic Theory and Computer Simulation of Grain Boundary Structure and Diffusion. D.Farkas: Journal of Physics - Condensed Matter, 2000, 12[42], R497-516