Physical and chemical aspects of the study of clusters, nanostructures and nanomaterials. Founded at 2009

Investigation of the structural formation patterns in five-component Ni-Cu-Fe-Co-Cr nanosystems: atomistic simulation and experiment

A.Yu. Kolosov1, A.V. Pervikov2, N.Yu. Sdobnyakov1, K.G. Savina1, D.N. Sokolov1, E.S. Mitinev1, N.I. Nepsha1

1 Tver State University
2 Institute of Strength Physics and Materials Science of Siberian Branch of RAS

DOI: 10.26456/pcascnn/2025.17.658

Original article

Abstract: In this work, the structural and thermodynamic characteristics of five-component nanoparticles with equiatomic and stoichiometric compositions, various component distributions, and initial sizes of 5,8-8,5 nm were investigated. Molecular dynamics simulations were performed using the LAMMPS and MDSym software packages. The dependencies of the melting and crystallization temperatures on the nanoparticle size were obtained, revealing a pronounced size effect. It was shown that equiatomic nanoparticles exhibit the copper surface segregation (up to 65%), while for stoichiometric nanoparticles this value reaches up to 75%. Data on the specifics of the phase composition were obtained: for equiatomic nanoparticles, a local FCC structure with HCP-type defects predominated, while for stoichiometric nanoparticles, the formation of five-grained defective structures was observed. The simulation results (radial density distributions) were compared with experimental data on nanoparticles obtained by the method of electric explosion of wires, which confirmed individual results on the distribution of components in the volume of the nanoparticle and by the patterns of the surface segregation.

Keywords: molecular dynamics method, LAMMPS, MDSym, tight-binding potential, five-component nanoparticles, nickel, copper, iron, chromium, cobalt, segregation, local densities, high-entropy alloy, wire electric explosion method, energy-dispersive analysis

  • Andrei Yu. Kolosov – Ph. D., Researcher, General Physics Department, Tver State University
  • Aleksandr V. Pervikov – Ph. D., Researcher, Laboratory of Physical Chemistry of Ultrafine Materials, Institute of Strength Physics and Materials Science of Siberian Branch of RAS
  • Nickolay Yu. Sdobnyakov – Dr. Sc., Docent, Professor, General Physics Department, Tver State University
  • Kseniya G. Savina – 3rd year postgraduate student, General Physics Department, Tver State University
  • Denis N. Sokolov – Ph. D., Researcher, General Physics Department, Tver State University
  • Egor S. Mitinev – 1st year postgraduate student, General Physics Department, Tver State University
  • Nikita I. Nepsha – Researcher, General Physics Department, Tver State University

For citation:

Kolosov A.Yu., Pervikov A.V., Sdobnyakov N.Yu., Savina K.G., Sokolov D.N., Mitinev E.S., Nepsha N.I. Issledovanie zakonomernostej strukturoobrazovaniya v pyatikomponentnykh nanosistemakh Ni-Cu-Fe-Co-Cr: atomisticheskoe modelirovanie i eksperiment [Investigation of the structural formation patterns in five-component Ni-Cu-Fe-Co-Cr nanosystems: atomistic simulation and experiment], Fiziko-khimicheskie aspekty izucheniya klasterov, nanostruktur i nanomaterialov [Physical and chemical aspects of the study of clusters, nanostructures and nanomaterials], 2025, issue 17, pp. 658-673. DOI: 10.26456/pcascnn/2025.17.658. ⎘

Full article (in Russian): download PDF file

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