Sn、W掺杂对Ag/Ni材料界面结合性能的研究

本文采用第一性原理赝势法,计算并分析Ag(110)/Ni(211)界面体系的能量与电子结构,讨论Sn、W掺杂前后对Ag/Ni界面性质的影响。研究结果表明：影响Ag/Ni界面结合稳定性的主要原因是Ag(spd)与Ni(spd)轨道的杂化作用和Ag-Ni金属键的结合强度。在Ag/Ni界面掺杂Sn、W原子后,掺杂体系的分离功增加,界面能降低,利于界面结合强度的增强。Sn、W的掺杂加强了Ag、Ni原子轨道的杂化作用,还增加了Ni与Sn、Ag与W、Ni与W原子间的杂化轨道,促进Ni-Sn、Ag-W、Ni-W金属键的形成,从而提升界面结合的稳定性。

Study on the interfacial bonding properties of Ag/Ni materials doped with Sn and W

The Energy and electronic structure of Ag(110)/Ni(211) interface system are calculated and analyzed by first-principles pseudopotential method. The results show that the main factors affecting the bonding stability of Ag/Ni interface are the hybridization between s, p and d orbitals of Ag and s, p and d orbitals of Ni, and the bonding strength of Ag-Ni metal bond. When Sn and W atoms are doped at the Ag/Ni interface, the separation work of the doped system increases and the interfacial energy decreases, which is beneficial to the bonding strength of the Ag/Ni interface. Doping Sn and W can enhance the orbital hybridization between Ag and Ni, increase the hybrid orbitals between Ni and Sn, Ag and W, Ni and W atoms, and promote the formation of Ni-Sn, Ag-W, Ni-W metal bonds. Therefore, the interface bonding stability can be improved.