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

Structural transformations in quaternary nanoalloys Cu-Au-Pt-Pd of different morphology under successive thermally induced cycles

S.V. Serov, N.I. Nepsha, A.Yu.. Kolosov, D.N. Sokolov, K.G. Savina, S.A. Veresov, N.Yu.. Sdobnyakov

Tver State University

DOI: 10.26456/pcascnn/2025.17.466

Original article

Abstract: A molecular dynamics study of the structure formation processes in four-component Cu-Au-Pt-Pd nanoparticles (with a total number of 4000 atoms) was carried out during two successive cycles of thermally induced action. Two scenarios were proposed: the first scenario – both cycles with the same rate of 0,25 K/ps; the second scenario – the first cycle with a rate of 1 K/ps, the second – 0,25 K/ps. Six types of initial configurations for the Cu-Au-Pt-Pd nanosystem are considered: uniform distribution of atoms (Pd2400-Pt800-Au600-Cu200), core-shell configurations in which palladium atoms act as a shell, while the remaining elements are uniformly distributed in the core ((Cu200-Au600-Pt800)@Pd2400) or represent an onion-like structure (Cu200@Au600@Pt800@Pd2400), as well as Janus structures of three configurations: Cu200/Au600/Pt800/Pd2400, Cu100/Au300/Pt400/Pd2400/Pt400/Au300/Cu100, and Pd1200/Pt400/Au300/Cu200/Au300/Pt400/Pd1200. For each of the presented systems, caloric dependences of the potential part of the specific internal energy corresponding to the heating and cooling processes (for two cycles) were obtained; the hysteresis parameters of the melting and crystallization temperatures were determined, the patterns of chemical and structural segregation for configurations corresponding to the end of cooling were described. For the Au and Pd components, their distributions in the considered Cu-Au-Pt-Pd nanoparticles were constructed and analyzed. The specific surface energy, the value of which determines the mechanical stability, was also estimated. The results obtained for the specific surface energy were compared with the available experimental data taking into account the size effect.

Keywords: cycles of thermally induced action, four-component Cu-Au-Pt-Pd nanoparticles, molecular dynamics method, tight-binding potential, structure formation, melting-crystallization phase transition

  • Sergei V. Serov – 1st year postgraduate student, General Physics Department, Tver State University
  • Nikita I. Nepsha – Researcher, General Physics Department, Tver State University
  • Andrei Yu.. Kolosov – Ph. D., Researcher, General Physics Department, Tver State University
  • Denis N. Sokolov – Ph. D., Researcher, General Physics Department, Tver State University
  • Kseniya G. Savina – 3rd year postgraduate student, General Physics Department, Tver State University
  • Sergey A. Veresov – 4th year postgraduate student, General Physics Department, Tver State University
  • Nickolay Yu.. Sdobnyakov – Dr. Sc., Docent, Professor, General Physics Department, Tver State University

For citation:

Serov S.V., Nepsha N.I., Kolosov A.Yu.., Sokolov D.N., Savina K.G., Veresov S.A., Sdobnyakov N.Yu.. Strukturnye prevrashcheniya v chetyrekhkomponentnykh nanosplavakh Cu-Au-Pt-Pd razlichnoj morfologii pri posledovatelnykh termoindutsirovannykh tsiklakh [Structural transformations in quaternary nanoalloys Cu-Au-Pt-Pd of different morphology under successive thermally induced cycles], Fiziko-khimicheskie aspekty izucheniya klasterov, nanostruktur i nanomaterialov [Physical and chemical aspects of the study of clusters, nanostructures and nanomaterials], 2025, issue 17, pp. 466-484. DOI: 10.26456/pcascnn/2025.17.466. ⎘

Full article (in Russian): download PDF file

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