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Molecular dynamics simulations of gas phase condensation of silicon carbide nanoparticles

Erhart, P. and Albe, K. (2005):
Molecular dynamics simulations of gas phase condensation of silicon carbide nanoparticles.
In: Adv. Eng. Mat., WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim, pp. 937-945, 7, (10), [Online-Edition: http://onlinelibrary.wiley.com/doi/10.1002/adem.200500119/ab...],
[Article]

Abstract

Gas phase condensation of silicon and silicon carbide nanoparticles is studied by molecular-dynamics simulations. By using a recently developed bond-order potential for Si, C and SiC we investigate the fundamental processes governing nucleation and growth of SiC nanoparticles. For the case of elemental silicon particles we show that variations in the binding energy of dimers, which represent stable nuclei for the condensation process, significantly affect the long time evolution of the cluster formation process. A detailed analysis of the molecular reactions during the early stages of SiC particle growth is presented. Reactions, in which silicon monomers are formed, are dominant in case of stoichiometric composition of the precursor gas. Moreover, we find the formation of carbon-dominated species to be preferred and a sensitive dependence of the particle composition and morphology on the processing conditions, especially the cooling and precursor gas composition.

Item Type: Article
Erschienen: 2005
Creators: Erhart, P. and Albe, K.
Title: Molecular dynamics simulations of gas phase condensation of silicon carbide nanoparticles
Language: English
Abstract:

Gas phase condensation of silicon and silicon carbide nanoparticles is studied by molecular-dynamics simulations. By using a recently developed bond-order potential for Si, C and SiC we investigate the fundamental processes governing nucleation and growth of SiC nanoparticles. For the case of elemental silicon particles we show that variations in the binding energy of dimers, which represent stable nuclei for the condensation process, significantly affect the long time evolution of the cluster formation process. A detailed analysis of the molecular reactions during the early stages of SiC particle growth is presented. Reactions, in which silicon monomers are formed, are dominant in case of stoichiometric composition of the precursor gas. Moreover, we find the formation of carbon-dominated species to be preferred and a sensitive dependence of the particle composition and morphology on the processing conditions, especially the cooling and precursor gas composition.

Journal or Publication Title: Adv. Eng. Mat.
Volume: 7
Number: 10
Publisher: WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim
Uncontrolled Keywords: Molecular dynamics, Nanomaterials, Silicon carbide
Divisions: 11 Department of Materials and Earth Sciences
11 Department of Materials and Earth Sciences > Material Science
11 Department of Materials and Earth Sciences > Material Science > Materials Modelling
Date Deposited: 28 Feb 2012 15:25
Official URL: http://onlinelibrary.wiley.com/doi/10.1002/adem.200500119/ab...
Identification Number: doi:10.1002/adem.200500119
Alternative keywords:
Alternative keywordsLanguage
Molecular dynamicsUNSPECIFIED
NanomaterialsUNSPECIFIED
Silicon carbideUNSPECIFIED
Funders: Financial support by the German academic exchange service (DAAD) through a bilateral travel program is gratefully acknowledged.
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