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Journal of Nanomaterials
Volume 2017, Article ID 8296458, 11 pages
Research Article

Evaluation of Mechanical Properties of Σ5(210)/[001] Tilt Grain Boundary with Self-Interstitial Atoms by Molecular Dynamics Simulation

1School of Mechanical, Materials and Mechatronic Engineering, University of Wollongong, Wollongong, NSW 2522, Australia
2State Key Laboratory of High Performance Complex Manufacturing, Central South University, Changsha 410083, China

Correspondence should be addressed to Cheng Lu; ua.ude.wou@ulgnehc

Received 2 February 2017; Revised 10 May 2017; Accepted 30 May 2017; Published 20 July 2017

Academic Editor: Jean M. Greneche

Copyright © 2017 Liang Zhang et al. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.


Grain boundary (GB) can serve as an efficient sink for radiation-induced defects, and therefore nanocrystalline materials containing a large fraction of grain boundaries have been shown to have improved radiation resistance compared with their polycrystalline counterparts. However, the mechanical properties of grain boundaries containing radiation-induced defects such as interstitials and vacancies are not well understood. In this study, we carried out molecular dynamics simulations with embedded-atom method (EAM) potential to investigate the interaction of Σ5(210)/[] symmetric tilt GB in Cu with various amounts of self-interstitial atoms. The mechanical properties of the grain boundary were evaluated using a bicrystal model by applying shear deformation and uniaxial tension. Simulation results showed that GB migration and GB sliding were observed under shear deformation depending on the number of interstitial atoms that segregated on the boundary plane. Under uniaxial tension, the grain boundary became a weak place after absorbing self-interstitial atoms where dislocations and cracks were prone to nucleate.