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Structural Instability of Gold and Bimetallic Nanowires Using Monte Carlo Simulation

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Recent Advances in Computational Optimization

Part of the book series: Studies in Computational Intelligence ((SCI,volume 838))

Abstract

In this paper, we present a method for optimizing of metal nanostructures. The core of the method is a lattice Monte Carlo method with different lattices combined with an approach from molecular dynamics. Interaction between atoms is calculated using multi-body tight-binding model. The method allows solving of problems with periodic boundary conditions. It can be used for modeling of one-dimensional and two-dimensional atomic structures. If periodic boundary conditions are not given, we assume finite dimensions of the model lattice. In addition, automatic relaxation of the crystal lattice can be performed in order to minimize further the potential energy of the system. A computer implementation of the method is developed. It uses the commonly accepted XYZ format for describing atomic structures and passing input parameters. We perform two series of simulations to study the size, composition and temperature dependent surface segregation behaviors and structural atomic instability of Au–Ag nanowires. We found that the most stable mixing configuration of bimetallic nanowires has Ag-rich surface and Au-rich subsurface.

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Acknowledgements

This research is supported by the Russian Foundation for Basic Research project No. 18-38-00571 mol_a and National Scientific Program “Information and Communication Technologies for a Single Digital Market in Science, Education and Security (ICTinSES)”, Ministry of Education and Science—Bulgaria and the Bulgarian NSF under the grant DFNI-DN 12/5.

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Authors and Affiliations

  1. Tver State University, Tver, Russia

    Vladimir Myasnichenko & Nickolay Sdobnyakov

  2. Institute of Information and Communication Technologies, Bulgarian Academy of Sciences, Sofia, Bulgaria

    Leoneed Kirilov, Rossen Mikhov & Stefka Fidanova

Authors
  1. Vladimir Myasnichenko
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  2. Nickolay Sdobnyakov
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  3. Leoneed Kirilov
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  4. Rossen Mikhov
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  5. Stefka Fidanova
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Corresponding author

Correspondence to Leoneed Kirilov .

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Editors and Affiliations

  1. Parallel Algorithms, Institute of Information and Communication Technology, Bulgarian Academy of Sciences, Sofia, Bulgaria

    Stefka Fidanova

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Myasnichenko, V., Sdobnyakov, N., Kirilov, L., Mikhov, R., Fidanova, S. (2020). Structural Instability of Gold and Bimetallic Nanowires Using Monte Carlo Simulation. In: Fidanova, S. (eds) Recent Advances in Computational Optimization. Studies in Computational Intelligence, vol 838. Springer, Cham. https://doi.org/10.1007/978-3-030-22723-4_9

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