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

Abstract

The Ni/Cu(001) metallic interface shows interesting magnetic properties due to the lattice misfit. Its components exhibit a misfit of 2.6% in their lattice parameters. Hence, the growing thin film-substrate interface is strained. We are interested exclusively in the solid phase formation effects; therefore, the growth kinetics effects will be avoided. This work is focused on the analysis of atomic distances and deformations in this system and on the calculation of the interface energy. It is shown how the stabilization on an atomic scale of different Ni nanocrystals set down on top of a large enough Cu(001) crystal is achieved. The adjustment between the lattice parameters of the Ni clusters on the Cu substrate is analysed. Specially, changes in the atomic distances at the interface are quantified. The main result is that the anisotropy of the structural matching causes a cubic lattice to become a tetragonal one. In addition, we carry out the energetic analysis of this interface.

Studies on Deformation Mechanism and Punch Taper Effects on Nanoimprint Processes by Molecular Dynamics

“…The model for molecular interactions is contained in an intermolecular force law, i.e. The interfacing mechanism between Ni clusters and Cu substrate was studied by MD, which solved complicated structure matching problems [13]. Fang etc.…”