Energy calculation for symmetrical tilt grain boundaries in iron

An atomic study of [0 0 1] symmetrical tilt grain boundary (STGB) in iron has been made with modified analytical embedded atom method (MAEAM). The energies of two rigid-body crystals joined together directly are unrealistically high due to very short distance between atoms near grain boundary (GB) plane in either crystal. For each of 27 (h k 0) GB planes, a relative slide between grains could result in a decrease in GB energy and a minimum value could be obtained at specific translation distance Lmin/L(h k 0). Three lowest minimum-energies are corresponding to (3 1 0), (5 3 0) and (5 1 0) boundary successively, from minimization of GB energy, these boundaries should be preferable in (h k 0) boundaries. In addition, the minimum energy increases with increasing P, but decreases with increasing interplanar spacing.