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Applicability of molecular statics simulation to partial dislocations in GaAs
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Applicability of molecular statics simulation to partial dislocations in GaAs
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Paper
Applicability of molecular statics simulation to partial dislocations in GaAs
2019
Overview
The suitability of molecular statics (MS) simulations to model the structure of 90{\\deg} glide set partial dislocation cores in GaAs is analyzed. In the MS simulations the atomic positions are iteratively relaxed by energy minimization, for which a Tersoff potential parametrization appropriate for nanostructures has been used. We show that for the Ga terminated partial the resulting bond lengths of the atoms in the dislocation core agree within 5-10% with those of previous density functional theory studies, whereas a significant discrepancy appears in the case of the As terminated partial.
Publisher
Cornell University Library, arXiv.org
