Physical and chemical aspects of the study of clusters, nanostructures and nanomaterials
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Regularities of structure formation in bimetallic nanoparticles with different crystallization temperatures

V.S. Myasnichenko, P.M. Eshov, K.G. Savina, A.D. Veselov, S.S. Bogdanov, N.Yu. Sdobnyakov

Tver State University

DOI: 10.26456/pcascnn/2021.13.568

Original article

Abstract: In this work, of the structure formation was investigated using Au–Ag, Ti–Al, Ti–V bimetallic nanoparticles as the patterns. These bimetallic nanoparticles have different atomic size mismatches and different crystallization temperatures. A series of molecular dynamics experiments was carried out. Based on their results, the final configurations with the lowest energy were analyzed and the concentration dependences of the mixing energy were obtained. An analysis of the concentration dependences of the mixing energy makes it possible to predict the compositions and sizes of bimetallic nanoparticles, which can exhibit instability, such as for Ti–V bimetallic nanoparticles. The asymmetry of individual concentration dependences of the mixing energy is evidence of specific structural transformations characteristic for the given composition and size. It has been established that structural segregation is characteristic for Au–Ag, Ti–Al bimetallic nanoparticles and it is actively manifested at low concentrations of a more low-melting component. The competing phases in this case are fcc and hcp phases. In addition, for the average sizes considered in the article, the dependence of the crystallization temperature on the composition of bimetallic nanoparticles was investigated.

Keywords: molecular dynamics method, tight-binding potential, bimetallic nanoparticles, structure formation, crystallization temperature, mixing energy, stability

  • Vladimir S. Myasnichenko – Researcher, General Physics Department, Tver State University
  • Pavel M. Eshov – 4th year postgraduate student, General Physics Department, Tver State University
  • Ksenia G. Savina – 1st year graduate student, General Physics Department, Tver State University
  • Alexei D. Veselov – 3trd year postgraduate student, General Physics Department, Tver State University
  • Sergei S. Bogdanov – 4th year postgraduate student, General Physics Department, Tver State University
  • Nickolay Yu. Sdobnyakov – Ph. D., Docent, General Physics Department, Tver State University

Reference:

Myasnichenko, V.S. Regularities of structure formation in bimetallic nanoparticles with different crystallization temperatures / V.S. Myasnichenko, P.M. Eshov, K.G. Savina, A.D. Veselov, S.S. Bogdanov, N.Yu. Sdobnyakov // Physical and chemical aspects of the study of clusters, nanostructures and nanomaterials. – Tver: TSU, 2021. — I. 13. — P. 568-579. DOI: 10.26456/pcascnn/2021.13.568. (In Russian).

Full article (in Russian): download PDF file

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