A molecular dynamics study of an Au/Cu(001) interface

Abstract

This work focuses on the analysis of atomic distances and deformations in an Au/Cu(001) metallic interface and on the calculation of the energy of this interface. We study the possible adaptation of the atomic distances at the interface of two crystals with a considerable difference between their lattice parameters, such as found in Au and Cu. These crystals have a misfit of 12.8% of such parameters. Hence, the growing thin film-substrate interface is strained. We show how the relaxation of different substrate-cluster structures (a few monolayers) takes place on an atomic scale. We find that pseudomorphic growth is only possible when the system is a Cu cluster on top of an Au substrate. In the opposite case, Au on a Cu substrate, the system relaxes generating a network of dislocations. In particular, mean changes in the lattice parameters at the interface are quantified. In addition, we carry out the energetic analysis of these systems, which is of great interest to describe local properties such as electrical conduction.

Thin-film nanostructures: Substructural aspects

“…In the case of systems with f 0 > 0.1, the last two conclusions were also drawn by Jimenez-Saez et al [75] from molecular dynamics simulation of the Au/Cu(001) system. According to their results, pseudomorphous growth is only possible for Cu clusters on (001) Au; in the case of Au growth on (001) Cu, a dislocation structure of the interface is formed very rapidly.…”

Deformation Mechanism and Punch Taper Effects on Nanoimprint Process by Molecular Dynamics

“…12) The interfacing mechanism between Ni clusters and a Cu substrate was studied by the MD method, which solved complex structural matching problems. 13) However, there are still few studies regarding the nanoimprint process by numerical methods.…”

Molecular dynamics study of a Ni/Cu(001) interface

“…Our interest is focused on the processes involved in the matching of two crystalline structures with an initial misfit of 2.6% in their lattice parameters [29,30]. The main calculations have been performed for a Cu(001) substrate containing 27 613 atoms distributed in (23×23×12) unit cells.…”

“…Atoms from the Ni monolayer next to the Cu crystal must rise to the monolayer above and arrange adequately. At the same time, the double number of atoms from this monolayer must go up to the monolayer above and move into fcc sites and so on [30]. Once the transferring of atoms is over, the fcc structure is recovered (below we will see that this structure is fct, that is, tetragonal not cubic) and the Ni and Cu crystals finish the matching of the in-plane lattice parameters.…”

“…Let us determine the energy of a Ni/Cu(001) interface. This energy may be useful, for example, to develop models of the behaviour of interfaces in ion induced mixing simulations based on Monte Carlo The interface energy [14,29,39] can be obtained as…”