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dc.contributor.authorKaxiras, Efthimios
dc.contributor.authorBernstien, Noam
dc.contributor.authorAziz, Michael
dc.date.accessioned2009-04-21T15:32:05Z
dc.date.issued1998
dc.identifier.citationBernstein, 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.issn0928-1045en
dc.identifier.urihttp://nrs.harvard.edu/urn-3:HUL.InstRepos:2797693
dc.description.abstractWe 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.sponsorshipEngineering and Applied Sciencesen
dc.language.isoen_USen
dc.publisherSpringer Verlagen
dc.relation.isversionofhttp://dx.doi.org/10.1023/A:1008603024571en
dc.relation.hasversionhttp://www.seas.harvard.edu/matsci/people/aziz/publications/mja105en
dash.licenseLAA
dc.subjectsiliconen
dc.subjectamorphous semiconductorsen
dc.subjectatomistic simulationen
dc.subjectamorphous–crystal interfacesen
dc.subjectmolecular-dynamics simulationen
dc.subjecttight-binding simulationen
dc.subjectstructural propertiesen
dc.titleAtomistic Features of the Amorphous-Crystal Interface in Siliconen
dc.relation.journalJournal of Computer Aided Materials Designen
dash.depositing.authorAziz, Michael
dc.identifier.doi10.1023/A:1008603024571*
dash.authorsorderedfalse
dash.contributor.affiliatedAziz, Michael
dash.contributor.affiliatedKaxiras, Efthimios


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