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Computer Simulation of the Tension of Noncrystalline Silicon Nanoparticles
Computer Simulation of the Tension of Noncrystalline Silicon Nanoparticles

Glass Physics and Chemistry, 2007, Vol. 33, No. 2, pp. 156–164. © Pleiades Publishing, Ltd., 2007.Original Russian Text © A.E. Galashev, I.A. Izmodenov, O.R. Rakhmanova, O.A. Novruzova, 2007, published in Fizika i Khimiya Stekla.

A. E. Galashev, I. A. Izmodenov, O. R. Rakhmanova, and O. A. Novruzova

Abstract—Vitreous and amorphous silicon nanoparticles composed of 500 atoms after a series of uniform tensions
with a total strain ?l/l? 0.10 and subsequent relaxation are investigated using the molecular dynamics method. The disappearance of the second peak in the radial distribution function for the amorphous nanoparticle subjected to a tensile strain ?l/l? 0.06 indicates the destruction of a tetrahedral packing. In nanoparticles of both types, the energetically most favorable atomic packing is retained in middle layers at all the strains under investigation. The distribution of Si–Si bond lengths and a larger mean number of bonds per atom suggest that the structure of the vitreous nanoparticle is characterized by a higher statistic resistance to tension. This nanoparticle also has a higher kinetic resistance to uniform tension. Unlike the amorphous nanoparticle, the radial component of the coefficient of mobility of atoms in the vitreous nanoparticle is not dominant over its tangential component and does not increase regularly in going from the center of mass of the nanoparticle to the surface. As the number of tensions increases, the mean length of Si–Si bonds decreases in the vitreous nanoparticle and, by contrast, increases in the amorphous nanoparticle.

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