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Molecular Dynamics Simulation of Elongation of Copper–Platinum Nanocontacts

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Abstract

The formation of nanocontacts consisting of copper (Cu) and platinum (Pt) atoms at various temperatures (0–300 K), relative concentrations of platinum atoms (0–20%), and elongation directions [100], [110], and [111] is investigated using molecular dynamics method. The nanocontact breaking area has a complex amorphous structure, for the description of which we propose three models. To determine the quantitative contributions from these models to the structure of the breaking area, we analyze the short-range order using the radial distribution function. The temperature dependence of the nanocontact structure in the breaking area is analyzed.

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Notes

  1. The use of a chain of thermostats [35] ensures a faster stabilization of the Gibbs canonical distribution in systems consisting of atoms with different masses as compared to the case of original Nosé–Hoover thermostat [36, 37]. In our case, the use of the chain of thermostats is efficient because the mass of Pt atoms is three times higher than the mass of Cu atoms.

  2. A universal effective interatomic potential equally good for solving any problem obviously does not exist.

  3. Naturally, these models cannot describe the whole variety of the structures of the contact breaking area. However, contacts with such a structure were observed most often in the visual analysis of the results of MD simulation

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ACKNOWLEDGMENTS

The research is carried out using the equipment of the shared research facilities of HPC computing resources at Lomonosov Moscow State University [49, 50].

Funding

The work was supported by the Foundation for the Advancement of Theoretical Physics and Mathematics.

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Authors and Affiliations

  1. Physics Faculty, Moscow State University, 119991, Moscow, Russia

    S. A. Dokukin, S. V. Kolesnikov & A. M. Saletsky

  2. Obukhov Institute of Atmosphere Physics, Russian Academy of Sciences, 119017, Moscow, Russia

    S. A. Dokukin

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  1. S. A. Dokukin
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  2. S. V. Kolesnikov
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Correspondence to S. A. Dokukin.

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Translated by N. Wadhwa

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Dokukin, S.A., Kolesnikov, S.V. & Saletsky, A.M. Molecular Dynamics Simulation of Elongation of Copper–Platinum Nanocontacts. J. Exp. Theor. Phys. 131, 745–751 (2020). https://doi.org/10.1134/S1063776120100106

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