First principle computational tensile tests （FPCTT） are performed to the Al ∑5 grain boundaries （GBs） with and without substitution or interstitial Si impurity. The obtained stress-strain relationships and atomic...First principle computational tensile tests （FPCTT） are performed to the Al ∑5 grain boundaries （GBs） with and without substitution or interstitial Si impurity. The obtained stress-strain relationships and atomic configurations demonstrate that the Al ∑5 GBs with and without substitutional or interstitial Si impurity show different fracture modes. The mechanisms of the different fracture modes are analyzed based on the charge density and the density of states. The results show that the charge redistributions of the atoms in the vicinity of GBs and the covalent interactions between Si and its neighboring Al atoms determine the fracture modes.展开更多
基金supported by National Basic Research Program of China(No.2011CB606403)Project of Education Department of Liaoning Province,China(No.L2010179)
文摘First principle computational tensile tests （FPCTT） are performed to the Al ∑5 grain boundaries （GBs） with and without substitution or interstitial Si impurity. The obtained stress-strain relationships and atomic configurations demonstrate that the Al ∑5 GBs with and without substitutional or interstitial Si impurity show different fracture modes. The mechanisms of the different fracture modes are analyzed based on the charge density and the density of states. The results show that the charge redistributions of the atoms in the vicinity of GBs and the covalent interactions between Si and its neighboring Al atoms determine the fracture modes.
