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利用第一性原理中的DFT理论研究了Fe/Al界面的能量学和电子结构,讨论了替位型掺杂的元素Zn、Mn、Ni在Fe/Al界面处的作用.结果表明:元素Zn、Mn、Ni都会优先替换界面处的Fe原子,使得界面结合能增加,体系更稳定,有利于界面的结合;跨界面的Fe原子与Al原子之间的电荷布居、键长以及差分电荷密度图的计算表明:掺杂后有利于跨界面的Fe-Al间成键,从而加强了Al层与Fe基体的结合,且结合强度由强到弱依次为:掺Zn>掺Mn>掺Ni;与实验比较吻合.最后对掺杂Zn的增韧机理加以解释.
The energetic and electronic structures of the Fe / Al interface were investigated by DFT theory in the first principle, and the effect of the substitutional doping elements Zn, Mn and Ni on the Fe / Al interface was discussed.The results showed that the element Zn , Mn and Ni will preferentially replace the Fe atom at the interface, making the interface binding energy increase, the system more stable and conducive to the interface combination; the charge interchanging between the Fe atom and the Al atom, the bond length and the differential charge Density diagram calculations show that: after doping is conducive to cross-interface between the Fe-Al bond, thus strengthening the combination of Al layer and Fe matrix, and the bonding strength from strong to weak as follows: doped Zn> doped Mn> doped Ni.Compared with the experiment, the toughening mechanism of Zn doping was explained.