Journal
COMPUTATIONAL MATERIALS SCIENCE
Volume 50, Issue 10, Pages 3032-3037Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/j.commatsci.2011.05.023
Keywords
Molecular dynamics; Nanowire; Orientation; Temperature
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Funding
- National Natural Science Foundation of China (NSFC) [20873063, 51071084]
- National Basic Research Program of China (973 Program) [2007CB936302, 2010CB732400]
- Natural Science Foundation of Jiangsu Province [BK2010389]
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Atomistic simulations are used to investigate the mechanical properties of copper nanowires (NWs) along < 1 0 0 >, < 1 1 0 > and < 1 1 1 > crystallographic orientations under tensile loading at different temperatures. The inter-atomic interactions are represented by employing embedded-atom potential. To identify the defects evolution and deformation mechanism, a centrosymmetry parameter is defined and implemented in the self-developed program. The simulations show that Cu NWs in different crystallographic orientations behave differently in elongation deformations. The stress-strain responses are followed by a particular discussion on yield mechanism of NWs from the standpoint of dislocation moving. Generally, the study on the incipient plastic deformation will be helpful to further understanding of the mechanical properties of nanomaterials. In addition, the Young's modulus decreased linearly with the increase of temperature. The crystal structure is less stable at elevated temperatures. (C) 2011 Elsevier B.V. All rights reserved.
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