Atomistic Features of the Amorphous-Crystal Interface in Silicon

DSpace/Manakin Repository

Atomistic Features of the Amorphous-Crystal Interface in Silicon

Citable link to this page

 

 
Title: Atomistic Features of the Amorphous-Crystal Interface in Silicon
Author: Kaxiras, Efthimios; Bernstien, Noam; Aziz, Michael

Note: Order does not necessarily reflect citation order of authors.

Citation: Bernstein, Noam, Michael J. Aziz, and Efthimios Kaxiras. Atomistic Features of the Amorphous-Crystal Interface in Silicon. Journal of Computer Aided Materials Design 5(1): 55-60.
Full Text & Related Files:
Abstract: We simulate the amorphous-crystal interface in silicon using a combination of interatomic potential molecular-dynamics and tight-binding conjugate-gradient relaxation. The samples we create have high quality crystalline and amorphous portions. We develop some localized measures of order to characterize the interface, including
a missing neighbor vector and the bond angle deviation. We find that the measures
of order interpolate smoothly from a bulk crystal value to a bulk amorphous value
across a 7A thick interface region. The interface structures exhibit a number of interesting features. The crystal planes near the interface are nearly perfect, with a few dimer defects similar to the Si(100) 2 x 1 reconstruction. Interfaces produced with one constant temperature simulation method are rough, with several layers of atoms forming <110> chains and (111) facets. A different simulation method produces more planar interfaces with only a few <110> chains.
Published Version: http://dx.doi.org/10.1023/A:1008603024571
Other Sources: http://www.seas.harvard.edu/matsci/people/aziz/publications/mja105
Terms of Use: This article is made available under the terms and conditions applicable to Other Posted Material, as set forth at http://nrs.harvard.edu/urn-3:HUL.InstRepos:dash.current.terms-of-use#LAA
Citable link to this page: http://nrs.harvard.edu/urn-3:HUL.InstRepos:2797693
Downloads of this work:

Show full Dublin Core record

This item appears in the following Collection(s)

 
 

Search DASH


Advanced Search
 
 

Submitters