Where, and How, Does a Nanowire Break?

Wang, Dongxu; Zhao, Jianwei; Shou-song, HU; Yin, Xing; Liang, Shuai; Liu, Yunhong; Deng, Shengyuan

doi:10.1021/nl0629512

Cited by 86 publications

(71 citation statements)

References 20 publications

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“…Figure 4 also demonstrates that the failure position of NWs varies significantly upon internal microstructure. Previous atomistic simulations suggested that the failure position of NWs under nano-stretching strongly depends on the NWs length, and follows a statistical distribution [13,26]. Figure 4(a) shows that there is no TB observed in the neck region of NW1, and dislocation activity in the NWs is severely restricted by TBs.…”

Section: Resultsmentioning

confidence: 84%

Detwinning-induced reduction in ductility of twinned copper nanowires

Zhang

Yan

et al. 2012

Chin. Sci. Bull.

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Detwinning is a unique deformation mechanism of nanotwinned metals with twin lamellae thickness down to a few nanometers. In this work we investigate the impact of detwinning mechanism on the tensile ductility of twinned Cu nanowires containing high density of parallel twin boundaries by means of molecular dynamics simulations. Simulation results show that the fracture strain of twinned Cu nanowires has a strong dependence on twin boundary spacing, resulting from the competition between individual deformation modes. Particularly for the twinned Cu nanowires containing the thinnest twin lamellaes, the dominant detwinning mechanism leads to a significant reduction in the tensile ductility. It is found that detwinning originates from twin boundary migration, which is a result of the glide of lattice partial dislocations on the twin planes. This work advances our fundamental understanding of the twin boundary-related mechanical properties of twinned metallic nanowires.

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Section: Resultsmentioning

confidence: 84%

Detwinning-induced reduction in ductility of twinned copper nanowires

Zhang

Yan

et al. 2012

Chin. Sci. Bull.

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“…Classical and semiclassical methodologies have been used along with ab initio calculations based on density-functional theory (DFT). [12][13][14][15][16][17][18][19][20][21][22][23][24][25][26][27][28] The latter, in particular when combined with electronic transport calculations, [20][21][22][23] provides the most advanced description of the system, allowing direct connection with experimental data. However, DFT-based calculations are computationally extremely demanding, which severely limits the number of atoms (the size of the break junction) that can be addressed.…”

Section: Introductionmentioning

confidence: 99%

Clustering and conductance in breakage of sodium nanowires

et al. 2011

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We study the conductance during the elongation and breakage of Na nanowires described with the ultimate jellium model. A combined approach is used where the nanowire breakage is simulated self-consistently within the density-functional theory, and the wave packet propagation technique is applied for ballistic electron transport. For certain conditions the breakage of the nanowire is preceded by formation of clusters of magic size in the break junction. This affects the conductance G, in particular the shape of the G = 3G 0 to G = G 0 (=2e 2 /h) step upon elongation. The observed trends can be explained as due to the transient trapping of ballistic electrons inside the cluster, leading to a resonant character of the electron transport through the break junction. The cluster-derived resonances appear as peak structures in the differential conductance which may serve as an experimental signature of clustering.

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“…In addition, because of the motion and behavior of the individual molecules, the measured properties at the molecular or nanometer level usually follow a wide distribution. [40] To reduce these fluctuations within the experiments, a large number of measurements must be performed to allow the statistical analysis that is necessary for obtaining reliable results for the molecular conductivity. However, because of experimental difficulties, the available data reporting systematic analyses of such systems is relatively scarce.…”

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confidence: 99%

Length‐Dependent Conductance of Molecular Wires and Contact Resistance in Metal–Molecule–Metal Junctions

et al. 2008

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Molecular wires are covalently bonded to gold electrodes--to form metal-molecule-metal junctions--by functionalizing each end with a -SH group. The conductance of a wide variety of molecular junctions is studied theoretically by using first-principles density functional theory (DFT) combined with the nonequilibrium Green's function (NEGF) formalism. Based on the chain-length-dependent conductance of the series of molecular wires, the attenuation factor beta is obtained and compared with the experimental data. The beta value is quantitatively correlated to the molecular HOMO-LUMO gap. Coupling between the metallic electrode and the molecular bridge plays an important role in electron transport. A contact resistance of 6.0+/-2.0 Kohms is obtained by extrapolating the molecular-bridge length to zero. This value is of the same magnitude as the quantum resistance.

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Where, and How, Does a Nanowire Break?

Cited by 86 publications

References 20 publications

Detwinning-induced reduction in ductility of twinned copper nanowires

Detwinning-induced reduction in ductility of twinned copper nanowires

Clustering and conductance in breakage of sodium nanowires

Length‐Dependent Conductance of Molecular Wires and Contact Resistance in Metal–Molecule–Metal Junctions

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