A hybrid MC–MD calculation study

Domı́nguez-Vázquez, Javier; Andribet, E. Pablo; Pérez-Martı́n, A.M.C.; Jiménez-Rodrı́guez, J.J.

doi:10.1080/10420159708211601

Cited by 5 publications

(2 citation statements)

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“…On the other hand, for the last three decades computer simulations have allowed one to improve the knowledge of the physical properties of metals and alloys. In particular, thanks to the development of empirical interatomic potentials [8,9], molecular dynamics (MD) has made it possible to describe a great number of their characteristics [10,11]. In this work, this technique has been used to explain the structure and properties of an Au/Cu(001) nanostructure.…”

Section: Introductionmentioning

confidence: 99%

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

et al. 2002

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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.

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Section: Introductionmentioning

confidence: 99%

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

et al. 2002

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“…On the other hand, for the last three decades computer simulations have also allowed us to improve the knowledge of the physical properties of metals and alloys. In particular, due to the development of empirical interatomic potentials [11,12], it has become possible to describe by the molecular dynamics (MD) technique a great number of solid properties such as recrystallization, structural relaxation, energetic barriers and mixing [13]. All these processes are rather difficult to study by other methods due to the enormous number of atoms involved.…”

Section: Introductionmentioning

confidence: 99%

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

Jiménez-Sáez¹,

Domı́nguez-Vázquez

Pérez-Martı́n

et al. 2003

Nanotechnology

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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.

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