dc.contributor.author | Kaxiras, Efthimios | |
dc.contributor.author | Bernstien, Noam | |
dc.contributor.author | Aziz, Michael | |
dc.date.accessioned | 2009-04-21T15:32:05Z | |
dc.date.issued | 1998 | |
dc.identifier.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. | en |
dc.identifier.issn | 0928-1045 | en |
dc.identifier.uri | http://nrs.harvard.edu/urn-3:HUL.InstRepos:2797693 | |
dc.description.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. | en |
dc.description.sponsorship | Engineering and Applied Sciences | en |
dc.language.iso | en_US | en |
dc.publisher | Springer Verlag | en |
dc.relation.isversionof | http://dx.doi.org/10.1023/A:1008603024571 | en |
dc.relation.hasversion | http://www.seas.harvard.edu/matsci/people/aziz/publications/mja105 | en |
dash.license | LAA | |
dc.subject | silicon | en |
dc.subject | amorphous semiconductors | en |
dc.subject | atomistic simulation | en |
dc.subject | amorphous–crystal interfaces | en |
dc.subject | molecular-dynamics simulation | en |
dc.subject | tight-binding simulation | en |
dc.subject | structural properties | en |
dc.title | Atomistic Features of the Amorphous-Crystal Interface in Silicon | en |
dc.relation.journal | Journal of Computer Aided Materials Design | en |
dash.depositing.author | Aziz, Michael | |
dc.identifier.doi | 10.1023/A:1008603024571 | * |
dash.authorsordered | false | |
dash.contributor.affiliated | Kaxiras, Efthimios | |
dash.contributor.affiliated | Aziz, Michael | |