Abstract
Atomic disorder causes characteristic mechanical property in a crystallographic material. Since atoms near a junction of interfaces are instable, it is important to comprehend the properties in connection with atomic structure. In this study, the atomic structure and the formation energy of Σ5 tilt grain boundary, (100) surface and their junction in aluminum are analyzed by molecular dynamics simulation based on the Effective Medium Theory(EMT). The results obtained are summarized as follows. (1) The grain boundary energy and the surface energy obtained are 0.476J/m2 and 0.921J/m2, respectively. (2) The structure on the (100) surface near the junction is identified. The formation energy of their junction calculated is 7.76×10-10J/m.
