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

• Published in: Nanotechnology 2002-06, Vol.13 (3), p.324-329, Article 317
• Main Authors: Jiménez-Sáez, J C, Domínguez-Vázquez, J, Pérez-Martín, A M C, Jiménez-Rodríguez, J J
• Format: Article
• Language: English
• Subjects: Applied sciences; Condensed matter: structure, mechanical and thermal properties; Cross-disciplinary physics: materials science; rheology; Exact sciences and technology; Interface structure and roughness; Materials science; Metals. Metallurgy; Methods of deposition of films and coatings; film growth and epitaxy; Physics; Solid surfaces and solid-solid interfaces; Surfaces and interfaces; thin films and whiskers (structure and nonelectronic properties); Theory and models of film growth
• ISSN: 0957-4484; 1361-6528
• DOI: 10.1088/0957-4484/13/3/317

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 percent 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. (Author)