The Efect of Si Impurity at the Al Σ5 Grain Boundary: a First Principle Computational Tensile Test Study
来源期刊：Acta Metallurgica Sinica2013年第6期
论文作者：Jiuhui LI Xing ZHAO Dongsheng WANG Fanshun MENG
文章页码：675 - 680
摘 要：First principle computational tensile tests（FPCTT）are performed to the AlΣ5 grain boundaries（GBs）with and without substitution or interstitial Si impurity.The obtained stress-strain relationships and atomic configurations demonstrate that the AlΣ5 GBs with and without substitutional or interstitial Si impurity show diferent fracture modes.The mechanisms of the diferent 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.
Jiuhui LI1，Xing ZHAO1，Dongsheng WANG2，Fanshun MENG1
1. College of Science,Liaoning University of Technology2. College of Science,Yanshan University
摘 要：First principle computational tensile tests（FPCTT）are performed to the AlΣ5 grain boundaries（GBs）with and without substitution or interstitial Si impurity.The obtained stress-strain relationships and atomic configurations demonstrate that the AlΣ5 GBs with and without substitutional or interstitial Si impurity show diferent fracture modes.The mechanisms of the diferent 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.
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