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Size Dependence of the Melting Point of Silicon Nanoparticles: Molecular Dynamics and Thermodynamic Simulation

  • MICROCRYSTALLINE, NANOCRYSTALLINE, POROUS, AND COMPOSITE SEMICONDUCTORS
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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.

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FUNDING

This study was carried out at Tver State University and supported by the Russian Foundation for Basic Research, project no. 18-43-690001 and the Ministry of Science and Higher Education of the Russian Federation, state task in the sphere of research activity, project no. 3.5506.2017/BCh.

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Authors and Affiliations

  1. Tver State University, 170100, Tver, Russia

    I. V. Talyzin, M. V. Samsonov, V. M. Samsonov, M. Yu. Pushkar & V. V. Dronnikov

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  1. I. V. Talyzin
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  2. M. V. Samsonov
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  3. V. M. Samsonov
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  4. M. Yu. Pushkar
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  5. V. V. Dronnikov
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Correspondence to V. M. Samsonov.

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Translated by E. Bondareva

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Talyzin, I.V., Samsonov, M.V., Samsonov, V.M. et al. Size Dependence of the Melting Point of Silicon Nanoparticles: Molecular Dynamics and Thermodynamic Simulation. Semiconductors 53, 947–953 (2019). https://doi.org/10.1134/S1063782619070236

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