Atomistic numerical investigation of single-crystal copper nanowire with surface defects

Zhan, Haifei, Gu, YuanTong, & Yarlagadda, Prasad K. (2010) Atomistic numerical investigation of single-crystal copper nanowire with surface defects. In Howard, Ian, Teh, Kian, & Davies, Ian (Eds.) Proceedings of the 6th Australasian Congress on Applied Mechanics : Australian Journal of Mechanical Engineering, Engineers Australia, Perth Convention Exhibition Centre, Perth, WA, pp. 1-9.

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Based on the embedded atom method (EAM), a molecular dynamics (MD) simulation is performed to study the single-crystal copper nanowire with surface defects through tension. The tension simulations for nanowire without defect are first carried out under different temperatures, strain rates and time steps and then surface defect effects for nanowire are investigated. The stress-strain curves obtained by the MD simulations of various strain rates show a rate below 1 x 10(9) s-1 will exert less effect on the yield strength and yield point, and the Young's modulus is independent of strain rate. a time step below 5 fs is recommend for the atomic model during the MD simulation. It is observed that high temperature leads to low Young's modulus, as well as the yield strength. The surface defects on nanowires are systematically studied in considering different defect orientations. It is found that the surface defect serves as a dislocation source, and the yield strength shows 34.20% decresse with 45 degree surface defect. Both yield strength and yield point are significantly influenced by the surface defects, except the Young's modulus.

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ID Code: 40087
Item Type: Conference Paper
Refereed: Yes
Keywords: Copper, Molecular Dynamics, Tension
ISBN: 9780858259416
ISSN: 1448-4846
Subjects: Australian and New Zealand Standard Research Classification > ENGINEERING (090000) > MECHANICAL ENGINEERING (091300) > Numerical Modelling and Mechanical Characterisation (091307)
Divisions: Past > QUT Faculties & Divisions > Faculty of Built Environment and Engineering
Past > Schools > School of Engineering Systems
Copyright Owner: Copyright 2010 Engineers Australia
Deposited On: 06 Mar 2011 22:16
Last Modified: 29 Feb 2012 23:42

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