Molecular dynamics research of size dependence of the melting temperature of silicon nanoparticles

I.V. Talyzin, M.V. Samsonov, S.A. Vasilyev, M.Yu. Pushkar, V.V. Dronnikov, V.M. Samsonov
Tver State University

DOI: 10.26456/pcascnn/2018.10.618

Abstract: Size dependence of the melting temperature of Si nanoparticles has been investigated combining molecular dynamics and thermodynamic simulations. The results of the atomistic simulation obtained using the Stillinger-Weber potential agree with the results of other authors and with the thermodynamic simulation results based on Thomson’s formula. These results predict that the melting temperature T_m of Si nanoparticles diminishes with increasing their reciprocal radius R^-1 following to the linear law. The available experimental data predict much lower values of T_m, including underestimated values of the limiting value T_m^(∞) found by means of the linear extrapolation of experimental dots to R^-1 → 0 (i.e. to the particle radius R → ∞), and the underestimation of T_m^(∞) ranges from 200 to 300 K in comparison with the melting point 1688 K of the bulk crystalline Si. Taking into account the obtained results and their comparison with available results of other authors, a conclusion is made that molecular dynamics results, obtained by using the Stillinger-Weber potential, should be more adequate than the available experimental data on the melting temperature of Si nanoparticles.
Keywords: silicon nanoparticles, melting temperature, size dependence, molecular dynamics, thermodtynamics.

Bibliography link:
Talyzin, I.V. Molecular dynamics research of size dependence of the melting temperature of silicon nanoparticles / I.V. Talyzin, M.V. Samsonov, S.A. Vasilyev et al. // Physical and chemical aspects of the study of clusters, nanostructures and nanomaterials: Interuniversity collection of proceedings / Ed. by V.M. Samsonov, N.Yu. Sdobnyakov. – Tver: TSU, 2018. – I. 10. – P. 618-627.

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