Theoretical calculations on atomistic behaviors in transition metals (Fe, Co, Ni)-Al multilayer system: ab initio approach

Abstract

The energetics and the structural characteristics of atomistic behaviors for transition metal (TM; Fe, Co and Ni)-A1 multiplayer systems were quantitatively investigated using ab initio calculations. The energy barriers for the surface diffusion of adatom were calculated to be 0.89, 1.01 and 1.98 eV for Fe, Co and Ni on A1 (0 0 1) systems, respectively. For A1/TM (0 0 1) systems, however, the energy barriers turned out to be relatively smaller than those for the corresponding opposite systems. It could be verified that the incorporation process for TM/A1 (0 0 1) system can be occurred much easier than that for the A1/TM (0 0 1) systems due to relatively small energy barriers and positive energy gains.