Nanomechanics of silicon nanowires via symmetry-adapted tight-binding and classical objective molecular dynamics

Traian Dumitricǎ, Dong Bo Zhang, Ming Hua

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Abstract

Stability and elastic response of the most promising ground state candidate Si nanowires with less than 10 nm in diameter are comparatively studied with objective molecular dynamics coupled with non-orthogonal tight-binding and classical potential models. The computationally-expensive tight-binding treatment becomes tractable due to the substantial simplifications introduced by the presented symmetry-adapted scheme. Quantitative differences regarding stability with the classical model description are noted. Using a Wulff energy decomposition approach it is revealed that these differences are caused by the inability of the classical potential to accurately describe the interaction of Si atoms on surfaces. Differences between the results of the two atomistic treatments are also noted in the elastic response in elongation.

Original languageEnglish (US)
Title of host publication2008 Proceedings of ASME International Mechanical Engineering Congress and Exposition, IMECE 2008
Pages1199-1203
Number of pages5
EditionPART B
DOIs
StatePublished - Sep 15 2009
Event2008 ASME International Mechanical Engineering Congress and Exposition, IMECE 2008 - Boston, MA, United States
Duration: Oct 31 2008Nov 6 2008

Publication series

NameASME International Mechanical Engineering Congress and Exposition, Proceedings
NumberPART B
Volume13

Other

Other2008 ASME International Mechanical Engineering Congress and Exposition, IMECE 2008
CountryUnited States
CityBoston, MA
Period10/31/0811/6/08

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