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Multiscale Modeling of Growth and Structure of Silicon Nanoparticles in an Oxide Matrix

Published online by Cambridge University Press:  26 February 2011

Decai Yu ,
Sangheon Lee  and
Gyeong S Hwang
Decai Yu
Affiliation:
dyu@che.utexas.edu, The University of Texas at Austin, Chemical Engineering, 1 University Station C0400, Austin, TX, 78712, United States
Sangheon Lee
Affiliation:
sang@che.utexas.edu, The University of Texas at Austin, Chemical Engineering, 1 University Station C0400, Austin, TX, 78712, United States
Gyeong S Hwang
Affiliation:
gshwang@che.utexas.edu, The University of Texas at Austin, Chemical Engineering, 1 University Station C0400, Austin, TX, 78712, United States
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Abstract

A first principles-based multiscale model is developed to examine mechanisms underlying Si nanocrystal formation in Si-rich SiO2. Using the multiscale approach, we have found that the embedded nanocrystal formation is mainly driven by suboxide penalty arising from incomplete O coordination, with a minor contribution of strain, and it is primarily controlled by O diffusion rather than excess Si diffusion and agglomeration. The overall behavior of Si cluster growth from our Monte Carlo simulations based on these fundamental findings agrees well with experiments.

Keywords

oxidecrystal growthnanostructure
Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 978: Symposium GG – Multiscale Modeling of Materials , 2006 , 0978-GG16-02
Copyright
Copyright © Materials Research Society 2007

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