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Computer Study of the Temperature Dependence of Physical Properties of Noncrystalline Silicon Nanoparticles
Computer Study of the Temperature Dependence of Physical Properties of Noncrystalline Silicon Nanoparticles

Journal of Surface Investigation. X-ray, Synchrotron and Neutron Techniques, 2007, Vol. 1, No. 3, pp. 286–293. © Pleiades Publishing, Ltd., 2007. Original Russian Text © A.E. Galashev, I.A. Izmodenov, O.A. Novruzova, A.N. Novruzov, 2007, published in Poverkhnost’. Rentgenovskie, Sinkhrotronnye i Neitronnye Issledovaniya, No. 5, pp. 74–81.

A. E. Galashev, I. A. Izmodenov, O. A. Novruzova, and A. N. Novruzov

Abstract—Variations in the structure and kinetic properties of vitreous and amorphous Si400 nanoparticles
upon heating from 300 to 1700 K are studied by molecular dynamics. The nanoparticle density increases with
temperature and approaches the density of bulk solid silicon. A transition from a unimodal to a bimodal distribution
of bond lengths is observed upon heating. This transition is more pronounced in the case of the vitreous
nanoparticle. The average bond length in the amorphous nanoparticle is, as a rule, larger than that in the vitreous
one, and the average number of bonds per atom is lower than that in the vitreous nanoparticle for nearly all studied
temperatures. Negative values of the excess potential energy correspond to middle concentric layers of
nanoparticles. Liquid layers form in the surface region of nanoparticles in the vicinity of the melting transition.
A kinetic test indicating the beginning of nanoparticle melting is formulated.


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