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Atomistic amorphous/crystalline interface modelling for superlattices and core/shell nanowires

Abstract : 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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https://hal.univ-lorraine.fr/hal-01418377
Contributor : Lemta Ul <>
Submitted on : Friday, December 16, 2016 - 4:27:04 PM
Last modification on : Monday, March 29, 2021 - 4:03:04 PM

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Arthur France-Lanord, Etienne Blandre, Tristan Albaret, Samy Merabia, David Lacroix, et al.. Atomistic amorphous/crystalline interface modelling for superlattices and core/shell nanowires. Journal of Physics: Condensed Matter, IOP Publishing, 2014, 26 (5), pp.055011. ⟨10.1088/0953-8984/26/5/055011⟩. ⟨hal-01418377⟩

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