The atomic and electronic structures of a tilt grain boundary in rutile were calculated from first principles. The method involved the use of a plane-wave basis set and optimized pseudo-potentials, and was carried out within the local density approximation of density-functional theory. The study focused on the structure and energy of the  = 15, 36.9 (210)[001] tilt boundary. This was relaxed to equilibrium by using a conjugate gradient iterative minimization technique. The calculations confirmed the stability of a proposed atomic model for the boundary, and provided some insight into its electronic structure.

First-Principles Study of a Tilt Grain Boundary in Rutile. Dawson, I., Bristowe, P.D., Lee, M.H., Payne, M.C., Segall, M.D., White, J.A.: Physical Review B, 1996, 54[19], 13727-33