Abstract
ABSTRACTEnergies for symmetric tilt grain boundaries in pure Al and in Al with substitutional Pb defects at coincident sites along the grain boundaries were calculated using a modified embedded atom method potential and density functional theory. The agreement between the analytic potential, the first principles calculations and experiment is reasonably good for the pure system. For the Al-Pb system both the analytic potential and first principles calculations predict that Pb segregation to the interface is energetically preferred compared to the dilute solution. The application of a disclination structural unit model to calculating grain boundary energies over the entire range of tilt angles is also explained.
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