Journal
JOURNAL OF PHYSICS-CONDENSED MATTER
Volume 26, Issue 5, Pages -Publisher
IOP PUBLISHING LTD
DOI: 10.1088/0953-8984/26/5/055011
Keywords
solid-solid interfaces; amorphous/crystalline structures; molecular; dynamics; mechanical and thermal properties; superlattices; core-shell nanowires; thermal conductivity
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In this paper we present a systematic and well controlled procedure for building atomistic amorphous/crystalline interfaces in silicon, dedicated to the molecular dynamics simulations of superlattices and core/shell nanowires. The obtained structures depend on the technique used to generate the amorphous phase and their overall quality is estimated through comparisons with structural information and interfacial energies available from experimental and theoretical results. While most of the related studies focus on a single planar interface, we consider here both the generation of multiple superlattice planar interfaces and core/shell nanowire structures. The proposed method provides periodic homogeneous and reproducible, atomically sharp and defect free interface configurations at low temperature and pressure. We also illustrate how the method may be used to predict the thermal transport properties of composite crystalline/amorphous superlattices.
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