Effect of solute elements (Ni, Sn, P) on the adhesion electronic properties of γ-Fe/Cu heterogeneous interface: A first-principles study

Abstract

The alloying elements play an important role in the strengthening of lead tin bronze alloy and steel. Similarly, the same is true in γ-Fe (110)/Cu (110) interface. In this investigation, the effect of Ni, Sn, and P alloying atoms on the adhesion electronic properties of γ-Fe (110)/Cu (110) heterogeneous interface were simulated by using first principle method. The bonding ability of γ-Fe (110)/Cu (110) doped interface and their influence on adhesion electronic properties of the interfaces was analyzed, it is found that Ni and P atoms ware apt to doped at the interface Cu slab in the γ-Fe (110)/Cu (110)-HCP interface, and the difficulty of atomic doping from easy to difficult was ranked as: P > Ni. However, the doping of Sn atoms was not conducive to the stability and bonding of γ-Fe (110)/Cu (110) - BT interface. Besides, The P atom and Ni atom doped interface shows covalent andmetallic bond characteristic respectively, which improved the stability and adhesion of the interface. However, Sn atom doped interface hardly transfer the interfacial charge, which lead to the decrease of the bonding performance and the stability of interface.