Complex approach to the simulation of melting and crystallization in five-component metallic nanoparticles: molecular dynamics and the Monte Carlo method
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...
| Main Authors: | , , , , , , |
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| Format: | Article |
| Language: | Russian |
| Published: |
Tver State University
2023-12-01
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| Series: | Физико-химические аспекты изучения кластеров, наноструктур и наноматериалов |
| Subjects: | |
| Online Access: | https://physchemaspects.ru/2023/doi-10-26456-pcascnn-2023-15-589/?lang=en |
| Summary: | 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.
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| ISSN: | 2226-4442 2658-4360 |