Ab-initio analysis of aluminum ∑ = 5 grain boundaries — fundamental structures and effects of silicon impurity

https://doi.org/10.1016/S0927-0256(96)00095-XGet rights and content

Abstract

Characterization of Al ∑ = 5 tilt and twist grain boundaries are performed by means of molecular dynamics simulations based on DFT (density functional theory), EMT (effective medium theory) and EAM (embedded atom method) and effect of a Si precipitation into the grain boundary is examined. EMT gives more accurate estimation than EAM concerning the excess energy. A remarkable difference is observed for atomic structure between FP-MD and EMT in the case of tilt grain boundary. Precipitated Si-atom on the ∑ = 5 tilt grain boundary forms a hard structure which has a triangle shape. It brings about little effect on the grain boundary stiffness in the normal direction, but increases remarkably the shear resistance of the grain boundary.

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