First Principles Study Of The Combination Of Micro-alloying Elements On Fe / Al Interface

Fe/Al interface is one of the most important tasks in Fe-Al composite area, as it concerns the processing, using and properties of Fe-Al composite. This research can guide and control the properties of the interface to optimize the design of the composite for developing its advantages. In conclusion, it is very important both in theory and application.In this article, DFT of First - principles was used to study the energy and electronic structure Fe/Al interface. The interfaces of Fe/Al substituted by Zn Mn Ni were investigated.Models of Fe/Al interface doping by Zn, Mn, and Ni was established by the software of Material Studio, then the models were proceeded with the procedure of structure optimization, and the final goal is to calculate the interface binding energy, electron population, electronic density of state of the optimized structures.Result shows that after adding Zn Mn Ni to the interface, they will replace Fe atom priorily resulting in the strengthens of interface binding energy and bonding and enlarging the electron population between interface atoms. This results show the microalloy elements have positive effects to the combination of the interface owing to its fixing functions. The combination effects of microalloys from large to small are Zn>Mn>Ni which correspond exactly to the experiments.