Simulation of noncrystalline silicon nanoparticles: A computer experiment / Galashev AE,Polukhin VA,Izmodenov IA,Rakhmanova OR // GLASS PHYSICS AND CHEMISTRY. - 2006. - V. 32, l. 1. - P. 99-105.

ISSN/EISSN:

1087-6596 / нет данных

Type:

Article

Abstract:

The physical properties of vitreous and amorphous silicon nanoparticles containing 300, 400, and 500 atoms are investigated by the molecular dynamics method. For a limited number of degrees of freedom, the internal energy of the amorphous phase is often less than the internal energy of the vitreous phase. The structure of the central region of silicon nanoparticles is studied in detail by constructing Voronoi polyhedra, which make it possible to determine the mean length of bonds and their number. The differences between the structures of nanoparticles in the amorphous and vitreous states are determined by the differences in the distribution of angles between Si-Si bonds and the distribution of bond lengths. Local arrangements of atoms in vitreous silicon nanoparticles are characterized by larger variations in the interatomic distances. The self-diffusion coefficients determined from mean-square atomic displacements are smaller for amorphous nanoparticles due to dominant diffusion over dangling Si-Si bonds.

Author keywords:

MOLECULAR-DYNAMICS SIMULATIONS; AMORPHOUS-SILICON; CLUSTERS; TRANSITION; SI

DOI:

10.1134/S1087659606010135

Web of Science ID:

ISI:000235600800013

Соавторы в МНС:

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Другие поля

Поле	Значение
Month	JAN-FEB
Publisher	MAIK NAUKA/INTERPERIODICA
Address	C/O KLUWER ACADEMIC-PLENUM PUBLISHERS, 233 SPRING ST, NEW YORK, NY 10013-1578 USA
Language	English
Keywords-Plus	MOLECULAR-DYNAMICS SIMULATIONS; AMORPHOUS-SILICON; CLUSTERS; TRANSITION; SI
Research-Areas	Materials Science
Web-of-Science-Categories	Materials Science, Ceramics
Number-of-Cited-References	24
Usage-Count-Since-2013	5
Journal-ISO	Glass Phys. Chem.
Doc-Delivery-Number	016DL