Molecular dynamics simulation studies on the plastic behaviors of an iron nanowire under torsion

Qiao, Chong; Zhou, Yanli; Cai, Xiaolin; Yu, Weiyang; Du, Bin; Wang, Haiyan; Wang, Song-You; Jia, Yu

doi:10.1039/c6ra06125g

Cited by 10 publications

(2 citation statements)

References 33 publications

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“…These 1D metallic nanostructures have shown possible applications in various devices. Bulk iron (Fe) features a higher saturation magnetization, richer source, and lower cost than other metals, such as Ag, Cu, and Ni [2,3]. Meanwhile, Fe NWs have shown considerable potential for application, in data storage media devices [4], drug-targeted delivery, cancer diagnosis, treatment systems [5][6][7], environmental remediation [8], electromagnetic shielding [9], and catalysis [10].…”

Section: Introductionmentioning

confidence: 99%

High-aspect-ratio iron nanowires: magnetic field-assisted in situ reduction synthesis and extensive parametric study

Yang

et al. 2020

Nanotechnology

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High-performance iron nanowires have attracted wide attention from researchers due to their 'controllable' arrangement distribution by magnetic fields. In this paper, a simple magnetic field assisted in situ reduction method was proposed to synthesize Fe NWs with high aspect ratio, smalldiameter, and good dispersion. A detailed parametric study determining the relationship among the final morphologies of the products and magnetic field, injection sequence of sodium borohydride that was injected into ferrous sulfate heptahydrate, reactant concentration, and injection rate is presented. The as-synthesized Fe NWs were analyzed by scanning electron microscopy, transmission electron microscopy, x-ray diffraction, x-ray photoelectron spectroscopy and vibrating sample magnetometry. A plausible mechanism for the formation of high-aspect-ratio Fe NWs is proposed. The SEM images showed the dependence of the NWs morphology and aspect ratio on synthesis parameters. Magnetic field and injection sequence showed considerable influences on the synthesis of high-aspect-ratio Fe NWs. In the absence of magnetic field or with the changes in injection sequence, only the Fe flakes were obtained. The NWs diameter decreased, and the aspect ratio increased with the increase in injection rate. The FeSO 4 •7H 2 O and NaBH 4 concentration considerably influenced the aspect ratio of the product, which increased first, decreased, and then increased again with the increase in FeSO 4 •7H 2 O concentration. Meanwhile, the product aspect ratio increased and then became saturated with the increase in NaBH 4 concentration Thus, an optimum synthesis process was obtained, with the average aspect ratio of 350, and the average diameter of 60 nm. The results reported in this paper provide a basis for optimizing the growth of Fe NWs by magnetic field-assisted method.

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Section: Introductionmentioning

confidence: 99%

High-aspect-ratio iron nanowires: magnetic field-assisted in situ reduction synthesis and extensive parametric study

Yang

et al. 2020

Nanotechnology

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“…[18][19][20][21][22][23][24][25] Further, most MD simulation studies for the mechanical response of Fe NWs have been focused on the external variable effects such as size, geometry, crystal orientation, temperature, mode of mechanical loading, strain rate, and defects on the deformation behavior and mechanism in pristine Fe NWs subjected to various mechanical loadings such as tension, compression, and torsion, while ignoring the role of the environment on the mechanical properties. [18][19][20][21][22][23][24][25] Reactive MD simulations with variable charge methods take into account reactive events, which properly incorporate dynamics of charge evolutions including describing bond dissociation and formation between atoms by calculating environmentally dependent charge redistribution through a charge equilibration method. [2][3][4][5][6]13,14,17 Reactive MD simulations with the ReaxFF potentials have provided valuable information on the effect of the pre-existing oxide shell layer on the mechanical properties of the NWs.…”

Section: Introductionmentioning

confidence: 99%

Oxide shell layer influences on size-dependent tensile and compressive mechanical properties of iron nanowires: A ReaxFF molecular dynamics study

Aral

2019

Journal of Applied Physics

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The systematic understanding of an overall deformation mechanism of metallic iron (Fe) nanowires (NWs) with the pre-existing oxide shell layer (Fe/Fe x O y ) under various mechanical loading conditions is of critical importance for their various applications. Herein, we perform molecular dynamics simulations using ReaxFF reactive interatomic potential to systematically investigate the effect of the pre-existing oxide shell layer on the underlying intrinsic mechanical deformation mechanism and related mechanical properties of metallic [001]-oriented Fe NWs under both uniaxial tension and compressive loading. Three different diameters of the NWs are investigated to elucidate the size effect. The Fe NWs with the preoxide shell layer possess unique and intriguing mechanical properties and deformation mechanisms. In particular, the oxide shell layer with the combined effect of the diameter and the applied uniaxial loading mode dictates the strength and the overall stress-strain behaviors of the NWs. Interestingly, the oxide-coated NWs clearly exhibit the diameter-dependent elastic deformation intrinsic mechanism and related properties as compared to the pristine counterparts. Specifically, the pre-existing oxide shell layer expedites the onset of tensile plasticity by drastically reducing the tensile yield stress and significantly decreasing the tensile elastic limit. Contrary to the tensile loading, the presence of the oxide shell layer reduces or increases the compressive yield stress of the pristine Fe NW with respect to its diameter. However, the pre-existing oxide shell layer leads to a significantly delayed onset of compressive plasticity, that is, a significant increase in the compressive elastic limit.

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Effect of body defect on mechanical behaviors of Cu nanowire under tension: a molecular dynamics investigation

et al. 2017

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Molecular dynamics simulation studies on the plastic behaviors of an iron nanowire under torsion

Abstract: The plastic deformation mechanism of iron (Fe) nanowires under torsion is studied using the molecular dynamics (MD) method by applying an external driving force at a constant torsion speed.

Cited by 10 publications

References 33 publications

High-aspect-ratio iron nanowires: magnetic field-assisted in situ reduction synthesis and extensive parametric study

High-aspect-ratio iron nanowires: magnetic field-assisted in situ reduction synthesis and extensive parametric study

Oxide shell layer influences on size-dependent tensile and compressive mechanical properties of iron nanowires: A ReaxFF molecular dynamics study

Effect of body defect on mechanical behaviors of Cu nanowire under tension: a molecular dynamics investigation

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