Study of the diffusion mechanisms and the growth thin film of aluminum on Ni(100) substrate by molecular dynamics

Abstract

Molecular modeling does not replace experimental or theoretical methods previously developed, but provide an additional tool for material behavior understanding. The method of molecular dynamics is one of several existing modeling methods to better understand the dynamics at atomic or molecular scale. Embedded Atom Method (EAM) was adopted in this study to solve the N-body problem. The purpose of this investigation was the study of different growth mechanisms and morphology of Al-thin film on Ni(100) substrate at 300 K. In this context, several simulations were performed using the Pun and Mishin potential. We explored some diffusion mechanisms that occurred during the layers formation, namely the jump and the exchange mechanisms that influence the growth mode of the film and the roughness of the formed surface.