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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
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
- 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