Simulation of scale dependency on tensile mechanical properties of single crystal copper nano-rod

Qingshun Bai, Zhen Tong, Yingchun Liang, Jiaxuan Chen, Zhiguo Wang

Research output: Contribution to journalArticle

9 Citations (Scopus)

Abstract

The tension process of single crystal Cu nano-rods with different cross section shapes were simulated by molecular dynamics at atomic scale. Based on centrosymmetry parameter method and combined with the dislocation nucleation theory, the effect of cross-section shape, cross-sectional area and slenderness ratio on the tensile mechanical properties of the nano-rods were analyzed, and the scale dependency of tensile mechanical properties of the single crystal Cu nano-rods has been studied. The results show that after first yield, the nano-rods produce plastic deformation under the "dislocation nucleation-extended dislocation and sliding-lattice atom cross-slip" mechanism of the alternating cycle. The geometry of cross-section has negligible effects on the tensile initial plasticity of the nano-rods, while it shows apparent effects on the tensile mechanical properties. With the increase of cross-sectional area, two types of nano-rods have the phenomenon of early yield point, yield strength decreases and Young's modulus increases. Compared with that of the square cross-sectional nano-rod, the variable rate of yield stress of the circular cross-sectional nano-rod is smaller and the variable rate of Young's modulus is larger. As the cross-sectional area increases to 500 nm2, the Young's modulus of the two types of nano-rods become stable, and is close to the theoretical value of 84 GPa. Moreover, the slenderness ratio of he nano-rods has a slight effect on the tensile mechanical properties when the simulation size increased.

LanguageEnglish
Pages1173-1180
Number of pages8
JournalJinshu Xuebao/Acta Metallurgica Sinica
Volume46
Issue number10
Publication statusPublished - Oct 2010
Externally publishedYes

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Copper
mechanical property
Young modulus
dislocation
Single crystals
crystal
copper
Mechanical properties
cross section
Elastic moduli
nucleation
simulation
Yield stress
Nucleation
plastic deformation
sliding
Plasticity
plasticity
Molecular dynamics
Plastic deformation

Cite this

Bai, Qingshun ; Tong, Zhen ; Liang, Yingchun ; Chen, Jiaxuan ; Wang, Zhiguo. / Simulation of scale dependency on tensile mechanical properties of single crystal copper nano-rod. In: Jinshu Xuebao/Acta Metallurgica Sinica. 2010 ; Vol. 46, No. 10. pp. 1173-1180.
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Simulation of scale dependency on tensile mechanical properties of single crystal copper nano-rod. / Bai, Qingshun; Tong, Zhen; Liang, Yingchun; Chen, Jiaxuan; Wang, Zhiguo.

In: Jinshu Xuebao/Acta Metallurgica Sinica, Vol. 46, No. 10, 10.2010, p. 1173-1180.

Research output: Contribution to journalArticle

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AB - The tension process of single crystal Cu nano-rods with different cross section shapes were simulated by molecular dynamics at atomic scale. Based on centrosymmetry parameter method and combined with the dislocation nucleation theory, the effect of cross-section shape, cross-sectional area and slenderness ratio on the tensile mechanical properties of the nano-rods were analyzed, and the scale dependency of tensile mechanical properties of the single crystal Cu nano-rods has been studied. The results show that after first yield, the nano-rods produce plastic deformation under the "dislocation nucleation-extended dislocation and sliding-lattice atom cross-slip" mechanism of the alternating cycle. The geometry of cross-section has negligible effects on the tensile initial plasticity of the nano-rods, while it shows apparent effects on the tensile mechanical properties. With the increase of cross-sectional area, two types of nano-rods have the phenomenon of early yield point, yield strength decreases and Young's modulus increases. Compared with that of the square cross-sectional nano-rod, the variable rate of yield stress of the circular cross-sectional nano-rod is smaller and the variable rate of Young's modulus is larger. As the cross-sectional area increases to 500 nm2, the Young's modulus of the two types of nano-rods become stable, and is close to the theoretical value of 84 GPa. Moreover, the slenderness ratio of he nano-rods has a slight effect on the tensile mechanical properties when the simulation size increased.

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