Segregation of Si and Mg at Fe(110)/Al(110) Interface

Abstract

The interface structure and electronic properties of Fe(110)/Al(110) are investigated by the first-principles plane-wave pseudopotential method. The interface segregation position of Si and Mg is determined, and the effect of Mg and Si on the interface binding of Fe(110)/Al(110) is analyzed by combining the work of separation and charge density. The results show that the Fe(110)/Al(110) interface energy of Fe-Hollow coordination is smaller and the interface structure is more stable. The Fe(110)/Al(110) interface separation surface in the form of Fe-Hollow coordination appears at the sub interface layer on the side of Al (110) near the interface. The interface structure of Mg and Si segregation is similar to that of undoped alloy elements. The calculations also suggest that Mg and Si segregate on the Al (110) side of the interface and occupy the Al lattice on the Al (110) side. The segregation of Mg and Si elements will reduce the interface binding, primarily because the Fe-Si bond and Fe-Mg bond are weaker than Fe-Al bond.

Keywords

Fe(110)/Al(110) / interface structure / works of separation / first-principles

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