Energy calculation of (0 1 1) twist grain boundary in noble metals

With modified analytical embedded atom method (MAEAM), the energy of (0 1 1) twist grain boundary (GB) has been calculated for three noble metals Cu, Ag and Au. The results show that the unrelaxed energy keeps almost constant with twist angle u except several cusps at low S boundaries. The GB energies drop significantly after expansion perpendicular to the boundary. In-boundary translation results in a periodic energy variation and the rectangular period is 1/S of their own CSL smallest unit cell. Three specific positions, the corners or centre of the periodic rectangle, or the midpoints of the sides, are preferable in GB translation