Physical and chemical aspects of the study of clusters, nanostructures and nanomaterials
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On the processes of segregation and stability of bimetallic nanoparticles Ni@Ag and Ag@Ni

K.G. Savina, I.R. Galuzin, A.Yu.. Kolosov, S.S. Bogdanov, A.D. Veselov, N.Yu.. Sdobnyakov

Tver State University

DOI: 10.26456/pcascnn/2022.14.499

Original article

Abstract: This work studied bimetallic nanoparticles Ni@Ag and Ag@Ni with the total number of atoms 4000 by the molecular dynamics method using the tight-binding potential. The pattern of segregation and structural formation is established and its characteristics are described. Based on the analysis of the behavior of the calorie curves of the potential part of the internal energy, the melting and crystallization temperature was determined. The data obtained suggest that the processes of segregation in Ni@Ag and Ag@Ni nanoparticles are associated with the nanoparticle stability. The silver shell loses its stability above 900 K, while the nickel core remains solid and retains its structure. At the same time, in Ni675@Ag3325 nanoparticles the processes of the surface segregation of the nucleus atoms were less pronounced, whereas in Ag675@Ni3325 nanoparticles silver atoms actively segregated onto the surface of the nanoparticle. The features and fundamental differences in the processes of melting and crystallization of these nanosystems, as well as the temperature ranges of their stability, are analyzed. The relationship between the degree of intensity of segregation processes of nanoalloys during modeling and the stability of these systems is shown.

Keywords: molecular dynamics method, bimetallic nanoparticles, nickel, silver, segregation, structure formation, stability, core-shell

  • Ksenia G. Savina – 2nd year graduate student, General Physics Department, Tver State University
  • Ivan R. Galuzin – 1st year graduate student, General Physics Department, Tver State University
  • Andrey Yu.. Kolosov – Ph. D., Researcher, General Physics Department, Tver State University
  • Sergei S. Bogdanov – Researcher, General Physics Department, Tver State University
  • Alexei D. Veselov – 4th year postgraduate student, General Physics Department, Tver State University
  • Nickolay Yu.. Sdobnyakov – Ph. D., Docent, General Physics Department, Tver State University

Reference:

Savina, K.G. On the processes of segregation and stability of bimetallic nanoparticles Ni@Ag and Ag@Ni / K.G. Savina, I.R. Galuzin, A.Yu.. Kolosov, S.S. Bogdanov, A.D. Veselov, N.Yu.. Sdobnyakov // Physical and chemical aspects of the study of clusters, nanostructures and nanomaterials. — 2022. — I. 14. — P. 499-511. DOI: 10.26456/pcascnn/2022.14.499. (In Russian).

Full article (in Russian): download PDF file

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