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Title: Atomistic modeling of bending properties of oxidized silicon nanowires

In this work, we have modeled a three point bending test of monocrystalline Si nanowires using molecular dynamics simulations in order to investigate their elastic properties. Tested nanowires were about 30 nm in length and had diameters from 5 to 9 nm. To study the influence of a native oxide layer, nanowires were covered with a 1 nm thick silica layer. The bending force was applied by a carbon diamond half-sphere with a 5 nm diameter. The Si-O parametrization for the Tersoff potential was used to describe atomic interactions between Si and O atoms. In order to remove the indentation effect of the diamond half-sphere and to obtain a pure bending behavior, we have also performed a set of simulations with fixed bottoms of the nanowires. Our results show that the oxide layer reduces the nanowire stiffness when compared with a pure Si nanowire with the same number of silicon atoms—in spite of the fact that the oxidized nanowires had larger diameters.
Authors:
;  [1]
  1. Department of Physics, University of Helsinki, P.O. Box 43, FIN-00014 Helsinki (Finland)
Publication Date:
OSTI Identifier:
22277907
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Applied Physics; Journal Volume: 115; Journal Issue: 10; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; 77 NANOSCIENCE AND NANOTECHNOLOGY; BENDING; COMPARATIVE EVALUATIONS; COMPUTERIZED SIMULATION; DIAMONDS; ELASTICITY; FLEXIBILITY; LAYERS; MOLECULAR DYNAMICS METHOD; POTENTIALS; QUANTUM WIRES; SILICA; SILICON; SILICON OXIDES