Electronic and structural characteristics of atomic diffusion in Fe/Al [001] and Al/Fe [001] systems

In this study, the atomistic behaviors of surface diffusion and incorporation in Fe-Al multilayer systems were quantitatively investigated using density functional theory (DFT) calculation. The energy barrier, energy gain, charge density distribution, and density of states (DOS) were analyzed, in detail, to determine the factors governing the interface morphology and the growth mode for multilayer fabrication of extremely reduced dimension.