TY - GEN
T1 - Multiscale modeling of growth and structure of silicon nanoparticles in an oxide matrix
AU - Yu, Decai
AU - Lee, Sangheon
AU - Hwang, Gyeong S.
PY - 2006
Y1 - 2006
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=41549128142&partnerID=8YFLogxK
U2 - 10.1557/proc-978-0978-gg16-02
DO - 10.1557/proc-978-0978-gg16-02
M3 - Conference contribution
AN - SCOPUS:41549128142
SN - 9781604234268
T3 - Materials Research Society Symposium Proceedings
SP - 255
EP - 261
BT - Multiscale Modeling of Materials
PB - Materials Research Society
T2 - 2006 MRS Fall Meeting
Y2 - 27 November 2006 through 1 December 2006
ER -