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Issue 23, 2014
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Investigation of the fracture mechanism of Cu–Al gradient structure

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Abstract

The mechanical properties of a Cu–Al gradient structure obtained from a tensile test have been investigated by molecular dynamics simulation. The tight binding potential was used to model the interaction between the Cu–Al atoms. The parameters of the TB potential were fitted according to the binding energies, atomic forces of the structures, and elastic constants of CuAl, CuAl2 and Cu3Al by density functional theory (DFT) calculations. These parameters were further applied to generate the Cu–Al gradient structure and perform the tensile test simulation. Meanwhile, the Honeycutt–Andersen (HA) index, radius distribution function and angular correlation function were used to analyze the characteristics of the atomic structure.

Graphical abstract: Investigation of the fracture mechanism of Cu–Al gradient structure

  • This article is part of the themed collection: ChinaNANO
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Article information


Submitted
29 Oct 2013
Accepted
07 Jan 2014
First published
25 Feb 2014

RSC Adv., 2014,4, 11975-11979
Article type
Paper

Investigation of the fracture mechanism of Cu–Al gradient structure

W. Lee, H. Chen, J. Hsieh, S. Ju, J. Wang and J. Lin, RSC Adv., 2014, 4, 11975
DOI: 10.1039/C3RA46207B

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