https://doi.org/10.1140/epjb/e2007-00176-5
From compact point defects to extended structures in silicon
1
Department of Physics, Wake Forest University, Winston-Salem, North Carolina, 27109, USA
2
Department of Materials Science and Engineering, Cornell University, Ithaca, New York, 14853, USA
3
Department of Physics, Ohio State University, Columbus, Ohio, 43210, USA
4
Department of Materials Science and Engineering, Ohio State University, Columbus, Ohio, 43210, USA
Corresponding author: a dyj@pacific.mps.ohio-state.edu
Received:
5
October
2006
Revised:
16
March
2007
Published online:
22
June
2007
First-principles studies of the formation and dynamics of silicon interstitial-clusters suggest a possible growth mechanism of silicon interstitial-chains as seen in macroscopic 311 planar defects. The relative populations of the three lowest-energy silicon tri-interstitials equilibrate within a few microseconds. Unfortunately, the tri-interstitial chain is unstable, quickly decaying to the ground-state interstitial. However, the four-interstitial chain with escape barriers of 0.54 eV is relatively stable and can be formed by exothermic capture of an interstitial by the ground-state tri-interstitial. This first successful step seems capable of growing longer chains. If one chain eases the formation of a second parallel chain, this may start the process of forming 311 planar defects.
PACS: 61.72.Cc – Kinetics of defect formation and annealing / 61.72.Ji – Point defects (vacancies, interstitials) and defect clusters / 71.15.Mb – Density functional theory, local density approximation, gradient and other corrections / 71.15.Pd – Molecular dynamics calculations
© EDP Sciences, Società Italiana di Fisica, Springer-Verlag, 2007
