A Molecular Dynamics Study of Cu Segregation to the Σ11 Grain Boundary In Al

Abstract

AbstractWe present results of molecular dynamics (MD) simulation studies of Cu segregation to the Σ11 grain boundary (GB) in Al. The simulations were performed with Embedded Atom Method (EAM) potentials for Al and Al-Cu. The results predict that copper atoms tend to order along either side of the interface even at the pure symmetrical GB, forming alternating chains along the direction. The nucleation of the chains is driven by a change in the local atomic level stress induced by the pre-existing Cu atoms at the GB.