Energy calculation for symmetrical tilt grain boundaries in iron

An atomic study of [001] 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 (hk0) 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 L-min/L-(hk0). Three lowest minimum-energies are corresponding to (310), (530) and (510) boundary successively, from minimization of GB energy, these boundaries should be preferable in (hk0) boundaries. In addition, the minimum energy increases with increasing E, but decreases with increasing interplanar spacing. (c) 2005 Elsevier B.V. All rights reserved.