Molecular dynamics study of growth and interface structure during aluminum deposition on Ni(100) substrate

We investigate aluminum thin film growth on Ni(1 0 0) substrate by means of molecular dynamics simulation. Embedded Atom Method interaction potential is considered. The simulation is performed at 300 K using an incident energy of 1 eV. The substrate-grown film interface shows the coexistence of hexagonal and fourfold structures in the first layer during the initial stage of deposition. As the deposition proceeds, the hexagonal geometry transforms to fourfold one which becomes dominant toward the end of deposition. The coverage of this layer exceeded 100%. Moreover, the deposited Al atoms with fourfold geometryadopt the lattice parameter of Ni as the thickness of deposited film increases. The interface mismatch investigation revealed that the roughness is dictated by how the Al(1 1 1) fits to the Ni(1 0 0) substrate, which may be reflected by a wavy effect occurring in both lateral directions. Furthermore, the film grows by a layer-by-layer mode with a coverage rate greater than 66.7% in the first three layers, while it follows an island mode with a coverage rate lower than the previous value (66.7%) beyond the third layer. Overall, a detailed analysis of each layer growth has established a relationship between the number of deposited atoms and the coverage rate of each layer. (C) 2015 Elsevier B.V. All rights reserved.