The Effect of Si Impurity at the Al ∑5 Grain Boundary: a First Principle Computational Tensile Test Study |
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作者姓名: | Jiuhui Li Xing ZHAO Dongsheng WANG Fanshun MENG |
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作者单位: | [1]College of Science, Liaoning University of Technology, Jinzhou 121001, China [2]College of Science, Yanshan University, Qinhuangdao 066004, China |
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基金项目: | Acknowledgements This work was supported by National Basic Research Program of China (No. 2011CB606403) and Project of Education Department of Liaoning Province, China (No. L2010179). |
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摘 要: | 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.
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关 键 词: | 第一性原理计算 Al原子 拉伸试验 杂质 晶界 硅 断裂模式 原子结构 |
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