Computer simulation of Fe epitaxial films on a Cu(100) substrate

Abstract

The article addresses the problem of modeling thin epitaxial iron films on a Cu (100) substrate by calculating the surface potential. The purpose of the simulation is to determine the film structure. The model uses the paired Lennard-Jones potential to describe the interatomic interaction. We calculate the surface potential of the copper substrate using the first 10 surface atomic layers. The iron atoms in the first layer are placed in the minima of the surface potential. The surface potential of the monoatomic iron layer and the 9 copper layers underneath determine the position of the second iron layer. The position of atoms in the following layers is formed on the basis of similar calculations. Calculations show that the copper substrate stabilizes the fcc crystal lattice in the iron film at low temperatures. Bulk iron samples at low temperatures have a bcc crystal lattice. The period of the iron lattice along the substrate is equal to the period of the copper lattice. The crystal lattice period of iron perpendicular to the substrate has an intermediate value between the values for copper and for γ-ferrum. The interface effect causes additional vertical deformations in the first two layers of iron above the substrate.