Two initial lattices were created, with a grain boundary that has a 5 degree rotation and half and full lattice constant spacing respectively. We would like to present the results of the simulations that were done at 100K.
These results show that as we change spacing across the interphase solute atoms prefer different sites. In the case of half lattice constant spacing Au atoms are segregated across x-z surfaces on the upper half of the simulation box. Upper half of the simulation box contains rotated part of the lattice. Due to combined effects of rotation and periodic boundary conditions we observed segregation along x-z surface. Where as in the case of full lattice constant spacing between rotated and unrotated parts almost all solute atoms segregated across rotation plane. In this case we did not see the effect of periodic boundary conditions because the spacing was so big that rotation plane was the most favorable place for Au atoms to segregate. We will see in the temperature part that periodic boundary effects play a role for higher temperatures.
