Complex approach to the simulation of melting and crystallization in five-component metallic nanoparticles: molecular dynamics and the Monte Carlo method
N.Yu. Sdobnyakov, A.Yu. Kolosov, D.N. Sokolov, K.G. Savina, A.N. Bazulev, S.A. Veresov, S.V. Serov
Tver State University
DOI: 10.26456/pcascnn/2023.15.589
Original article
Abstract: The melting and crystallization phase transitions in the five-component metallic Au-Ag-Cu-Pd-Pt equiatomic nanosystem were investigated. The complex approach to atomistic modeling is due to the use of alternative methods of computer simulation – the molecular dynamics and Monte Carlo methods. The interatomic interactions were described by the tight-binding potential. According to the results of a series of computer experiments, it was established that five-component nanoparticles of equiatomic composition can form crystalline phases during cooling. Melting and crystallization temperatures for the investigated five-component nanoparticles were determined. The values obtained by alternative methods are in good agreement. For five-component nanoparticles, the concept of fixing the temperatures corresponding to the beginning and end of the phase transition process is confirmed. The metals that make up five-component nanoparticles, the atoms of which in the process of crystallization form the central part of the nanoparticle (core) and the peripheral regions, including the surface of the nanoparticle, are determined.
Keywords: molecular dynamics method, Monte Carlo method, tight binding potential, five-component nanoparticles, structure formation, melting point, crystallization temperature
- Nikolay Yu. Sdobnyakov – Ph. D., Docent, 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 – 1st year postgraduate student, General Physics Department, Tver State University
- Anatolii N. Bazulev – Ph. D., Docent, General Physics Department, Tver State University
- Sergey A. Veresov – 2nd year postgraduate student, General Physics Department, Tver State University
- Sergei V. Serov – 1st year graduate student, General Physics Department, Tver State University
Reference:
Sdobnyakov, N.Yu. Complex approach to the simulation of melting and crystallization in five-component metallic nanoparticles: molecular dynamics and the Monte Carlo method / N.Yu. Sdobnyakov, A.Yu. Kolosov, D.N. Sokolov, K.G. Savina, A.N. Bazulev, S.A. Veresov, S.V. Serov // Physical and chemical aspects of the study of clusters, nanostructures and nanomaterials. — 2023. — I. 15. — P. 589-601. DOI: 10.26456/pcascnn/2023.15.589. (In Russian).
Full article (in Russian): download PDF file
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