a Molecular-Dynamics Study:. Nucleation Processes and Structural Transformation of Thin Iron Films on CU(001)

We have studied the structure of monolayers of iron on a Cu(001) substrate. By means of molecular-dynamics simulations in combination with embedded-atom potentials for the description of the interactions between the atoms, we have investigated the growth of bcc domains in the iron film with decreasing temperature. It turns out that the bcc domains become larger with decreasing temperature, but even at lowest temperatures there remains a significant amount of fcc iron. In contrast to this, cylindrical iron islands transform nearly completely to the bcc structure at low temperatures. This different behavior is discussed in the frame of experimental deposition techniques which strongly influences the final structure of the grown films.