Multiscale modeling of growth and structure of silicon nanoparticles in an oxide matrix

Decai Yu, Sangheon Lee, Gyeong S. Hwang

Research output: Chapter in Book/Report/Conference proceedingConference contributionpeer-review


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.

Original languageEnglish
Title of host publicationMultiscale Modeling of Materials
PublisherMaterials Research Society
Number of pages7
ISBN (Print)9781604234268
StatePublished - 2006
Event2006 MRS Fall Meeting - Boston, MA, United States
Duration: 27 Nov 20061 Dec 2006

Publication series

NameMaterials Research Society Symposium Proceedings
ISSN (Print)0272-9172


Conference2006 MRS Fall Meeting
Country/TerritoryUnited States
CityBoston, MA


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