Effect of the Convex and the Concave Microstructures in the Metallic Nanowires on the Initial Deformation Behavior†

doi:10.7503/cjcu20170496

Abstract

Abstract:

A series of simplified nanowires with specific convex and concave nanostructures was modelled and investigated via molecular dynamics simulations. The tensile speed was as low as 0.0758%/ps, allowing the nanowire system keeping in an equilibrium stretching state. The deformation behavior had been compared with the single crystal nanowire as well. The results demonstrate that the convex nanowire has the similar deformation behavior as the single crystal nanowire does, showing a coincident evolution of the potential and stress-strain curves. Although the stress distribution along the z-axis exhibits a decrease around the convex nanostructure, it cannot induce any initial dislocation and slip. On the contrary, the concave nanowire possesses plastic character rather than the elastic one. When the strain is less then 0.03, the potential energy of the concave nanowire increases slower than the convex and the single crystal nanowires do. However, this behavior becomes the reverse when the strain is larger than this value. In addition, the first yield point comes earlier than the maximum stress for the concave nanowire. The stress distribution along the z-axis presents an increased stress around the concave nanostructure. Therefore, the first dislocations are generated near to the concave nanostructure. The analysis of the atomic arrangement further confirms this explanation.

Key words: Metallic nanowires, Nanostructure, Stress-strain, Nano-stretching, Molecular dynamics

CLC Number:

O641

TrendMD:

LI Ren, ZHAO Jianwei, HOU Jin, HE Yuanyuan, CHENG Na. Effect of the Convex and the Concave Microstructures in the Metallic Nanowires on the Initial Deformation Behavior^†[J]. Chem. J. Chinese Universities, 2018, 39(3): 514.

Figures/Tables 4

Fig.1 Modelling of the functionalized nanowires (A) Simplification of the nanodevice; (B) the models of the molecular dynamics simulations.

Fig.2 Stress-strain curves of a series of nanowires with different nanostructures

Fig.3 Stress distribution along the z-direction(A) SC-WW; (B) SC+2; (C) SC+3; (D) SC-2; (E) SC-3. Strain: a. 0; b. 0.01; c. 0.02; d. 0.04; e. 0.05; f. 0.06.

Fig.4 Atomic arrangement of a series of nanowires with different nano structures during stretching(A) SC-NW; (B) SC+2; (C) SC-2.

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