Effect of tight binding potential parameterization on the behavior of structural and thermodynamic characteristics of binary Au-Ag nanoparticles
S.S. Bogdanov, A.Yu.. Kolosov, D.N. Sokolov, N.I. Nepsha, K.G. Savina, S.V. Serov, N.Yu.. Sdobnyakov
Tver State University
DOI: 10.26456/pcascnn/2025.17.362
Original article
Abstract: The results of atomistic modeling are largely determined by the chosen model of the computer experiment, including the choice of parameterization of the interatomic interaction potential. In this paper, using two parameterizations of the tight-binding potential a different set of parameters of monometallic bonds for Au-Au was chosen in the case when this element is one of the components of the binary nanoalloy Au-Ag. It is shown that when using the modified set, the melting temperature for the Au1500Ag1500 nanoparticle remains virtually unchanged, while the crystallization temperature slightly increases. It is found that the proportion of the local fcc phase when using set 1 of the potential parameters is lower than for set 2, and the presence of the local bcc phase is clearly identified after crystallization when using set 1, while the use of set 2 predicts the identification of the local bcc phase only in a narrow temperature range after crystallization. In addition, an analysis of the specific potential internal energy values shows that binary Au1500Ag1500 nanoparticles are more stable both in the initial configuration and after the thermally induced exposure cycle when using a modified set of parameters (set 2).
Keywords: molecular dynamics method, tight-binding potential parameterization, Au-Ag nanoparticles, thermally induced effect, thermodynamic and structural characteristics
- Sergei S. Bogdanov – Ph. D., 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
- Nikita I. Nepsha – Researcher, General Physics Department, Tver State University
- Kseniya G. Savina – 3rd year postgraduate student, General Physics Department, Tver State University
- Sergei V. Serov – 1st year postgraduate student, Tver State University
- Nickolay Yu.. Sdobnyakov – Dr. Sc., Docent, Professor, General Physics Department, Tver State University
For citation:
Bogdanov S.S., Kolosov A.Yu.., Sokolov D.N., Nepsha N.I., Savina K.G., Serov S.V., Sdobnyakov N.Yu.. Vliyanie parametrizatsii potentsiala silnoj svyazi na povedenie strukturnykh i termodinamicheskikh kharakteristik binarnykh nanochastits Au-Ag [Effect of tight binding potential parameterization on the behavior of structural and thermodynamic characteristics of binary Au-Ag nanoparticles], Fiziko-khimicheskie aspekty izucheniya klasterov, nanostruktur i nanomaterialov [Physical and chemical aspects of the study of clusters, nanostructures and nanomaterials], 2025, issue 17, pp. 362-373. DOI: 10.26456/pcascnn/2025.17.362. ⎘
Full article (in Russian): download PDF file
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