Atomistic Features of the Amorphous-Crystal Interface in Silicon
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Bernstien, Noam
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https://doi.org/10.1023/A:1008603024571Metadata
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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.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, includinga 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.
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