First-principles calculations of the atomistic behaviors in Ni/Al [001] and Al/Ni [001] system

As the thickness of each layer in the metallic multi-layers becomes within the scope of the nanometer scale, the device properties are largely affected by the atomistic behaviors during the fabrication process. 1) In particular, at the interface of thin film junction, the atomic diffusion is one of the important factors which govern the structural characters of interface such as the formation of intermetallic compound and growth mode of layers. 2,3)