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Molecular dynamics simulation of formation of Cu-Pt nanocontacts in the mechanically controlled break junction experiments

Abstract

The formation of the Cu-Pt nanocontacts has been investigated by means of classical molecular dynamics simulations. The simulations of the mechanically controlled break junction experiment have been performed in wide ranges of temperatures (0 - 300 K) and relative Pt concentrations (0 - 20 %). The structure of the breaking area has been studied 2 ns before the final breaking of the nanocontacts. The length of the breaking area increases with the increase of the temperature and decreases with the increase of the relative Pt concentration. The structure of the breaking area has been investigated by means of the radial distribution functions method. The breaking area usually has one of the following structures: (i) bulk-like structure, (ii) structure consisting of centered icosahedrons rotated 90°, or (iii) icosahedral structure composed of pentagonal rings. The structure of the breaking area is almost independent on the temperature and the stretching direction due to the strong Cu-Pt interaction.

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Article information


Accepted
26 Jun 2020
First published
26 Jun 2020

Phys. Chem. Chem. Phys., 2020, Accepted Manuscript
Article type
Paper

Molecular dynamics simulation of formation of Cu-Pt nanocontacts in the mechanically controlled break junction experiments

S. Dokukin, S. Kolesnikov and A. M. Saletsky, Phys. Chem. Chem. Phys., 2020, Accepted Manuscript , DOI: 10.1039/D0CP02903C

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