A molecular dynamics study of Ni/Cu( [formula omitted]) interfaces

This work is focused mainly on the analysis of effects related to a lattice misfit at a metallic interface. The system studied is the Ni/Cu(0 0 1) which exhibits a misfit of 2.6%. For this structure, the adjustment between the lattice parameters of a Ni crystal layer over Cu(0 0 1) substrate is anal...

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Bibliographic Details
Published in:Nuclear instruments & methods in physics research. Section B, Beam interactions with materials and atoms Beam interactions with materials and atoms, 2002-06, Vol.193 (1), p.359-364
Main Authors: Jiménez-Sáez, José C, Domı́nguez-Vázquez, Javier, Pérez-Martı́n, A.Mari Carmen, Jiménez-Rodrı́guez, José J
Format: Article
Language:English
Subjects:
Metallic interfaces
Molecular dynamics
Ni/Cu interfaces
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Summary:This work is focused mainly on the analysis of effects related to a lattice misfit at a metallic interface. The system studied is the Ni/Cu(0 0 1) which exhibits a misfit of 2.6%. For this structure, the adjustment between the lattice parameters of a Ni crystal layer over Cu(0 0 1) substrate is analysed. To avoid edge effects a large enough substrate is taken while the Ni crystal set on top has smaller dimensions than the substrate. We have studied structures of one, two, four and ten monolayers of Ni set on top of the Cu substrate. It is shown how the stabilisation of different interface structures on an atomic scale is achieved; especially, the type of processes that help to accomplish a gradual change in the atomic distances. The main conclusion is the anisotropy of the coupling provokes that a cubic becomes a tetragonal lattice. The rearrangement of atoms and the strain field induced by the coupling are studied in detail.
ISSN:0168-583X
1872-9584
DOI:10.1016/S0168-583X(02)00805-4