Size Dependence of the Melting Point of Silicon Nanoparticles: Molecular Dynamics and Thermodynamic Simulation
- Authors: Dronnikov V.V.1, Talyzin I.V.1, Samsonov M.V.1, Samsonov V.M.1, Pushkar M.Y.1
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Affiliations:
- Tver State University
- Issue: Vol 53, No 7 (2019)
- Pages: 947-953
- Section: Microcrystalline, Nanocrystalline, Porous, and Composite Semiconductors
- URL: https://journals.rcsi.science/1063-7826/article/view/206521
- DOI: https://doi.org/10.1134/S1063782619070236
- ID: 206521
Cite item
Abstract
The size dependence of the melting point of Si nanoparticles is investigated using molecular dynamics and thermodynamic simulation based on the Thomson’s formula. The atomistic modeling data obtained using the Stillinger–Weber potential agree with the results reported by other authors and thermodynamic-simulation data and predict a decrease in the melting point Tm of Si nanoparticles with an increase in their reciprocal radius R–1 according to linear law. The available experimental data predict lower Tm values, including the limiting value \(T_{m}^{{(\infty )}}\), which corresponds to the linear extrapolation of experimental points to R–1 → 0 (to the radius R → ∞); the underestimation is 200–300 K as compared with the reference melting point of silicon (1688 K). It is concluded that the molecular-dynamics data on Tm(R–1) obtained using the Stillinger–Weber potential are more adequate than the available experimental data.
About the authors
V. V. Dronnikov
Tver State University
Email: samsonoff@inbox.ru
Russian Federation, Tver, 170100
I. V. Talyzin
Tver State University
Email: samsonoff@inbox.ru
Russian Federation, Tver, 170100
M. V. Samsonov
Tver State University
Email: samsonoff@inbox.ru
Russian Federation, Tver, 170100
V. M. Samsonov
Tver State University
Author for correspondence.
Email: samsonoff@inbox.ru
Russian Federation, Tver, 170100
M. Yu. Pushkar
Tver State University
Email: samsonoff@inbox.ru
Russian Federation, Tver, 170100