Energy calculation of Fe (001) twist grain boundary

With modified analytical embedded atom method (MAEAM), the energy of (001) twist grain boundary (GB) has been calculated for metal Fe. The results show that the unrelaxed energy keeps almost constant with twist angle θ except several cusps at some special ∑ boundaries. The GB energies drop significantly after expansion per-pendicular to the boundary. In -boundary translation results in periodic energy variation, but the energy variation is slight.