New aspects on the metal reinforcement by carbon nanofillers: A molecular dynamics study

Bashirvand, S.; Montazeri, A.

doi:10.1016/j.matdes.2015.11.111

Cited by 59 publications

(24 citation statements)

References 54 publications

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“…As discussed before, to define the dimensions of the equivalent fiber and its elastic constants in the methodology introduced here, first, MD simulations should be performed. It is noted that to accompany with the validation of the developed tensile code in LAMMPS, several case studies were examined for pure carbon nanofillers, pristine metal, and metal-based nanocomposites embedded with SLGSs and CNTs in our recent publication [5]. Accordingly, the determined elastic constants of the samples were found to be in agreement with the ones presented in the literature stating the correctness of the procedure implemented in the MD simulations and also the necessary parameters and dominant assumptions.…”

Section: Verification Of the MD Simulationsupporting

confidence: 66%

“…The procedure for preparing computational cells of copper-based composites reinforced with SLGSs and CNTs is similar to those used in our recent publication [5]. MD simulations were accomplished by open-source LAMMPS code, developed by the Sandia National Laboratory [16].…”

Section: Molecular Dynamics Simulationmentioning

confidence: 99%

“…Detailed explanation about the values of LJ parameters for the C-Cu and C-Ni interface can be found in Ref. [5].…”

Section: Molecular Dynamics Simulationmentioning

confidence: 99%

“…Previous experimental and numerical investigations have shown that adding these nanofillers can improve the base metal in terms of mechanical strength, wear and corrosion, and also coefficient of friction. The subject has been extensively reviewed in our recent publication [5]. It is noted that while several experimental works have been conducted informatively to study the mechanical properties of metal-based nanocomposites (MMNCs), they are costly at the nano-scale and also need complicated equipment.…”

Section: Introductionmentioning

confidence: 99%

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FEM analysis of metal matrix nanocomposites reinforced with off-line atomistically-informed equivalent nanofillers

Bashirvand

Montazeri

2017

Computational Materials Science

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With ever increasing the applications of metal matrix nanocomposites (MMNCs) reinforced with carbon nanofillers, demand for accurate and effective modeling techniques in this area has been increased in recent years. To provide such a route, this study is dedicated to apply information form interfacial atomic interactions in modified continuum models implemented to analyze the mechanical behavior of these nanocomposites. In the proposed methodology, the metal matrix is considered as a continuous medium. Meanwhile, to capture the atomicscale phenomena governing the problem, the carbon nanofiller, local metal atoms neighboring it, and the nanofiller/metal interface are analyzed using molecular dynamics (MD) simulations. Subsequently, employing the equivalent continuum modeling (ECM) concept, geometrical and mechanical characteristics of the equivalent nanofiller is obtained in each case and introduced in a finite element analysis (FEA). It is demonstrated that the atomistically informed FEA can successfully reproduce the results of full atomistic MD simulations with ignorable run-time compared to that of this method. Finally, constructing several computational cells with different metal matrices and reinforcing agents, the developed MD/FE multiscale approach is utilized to capture the influences of temperature, nanofiller geometry and orientation, its volume fraction and interfacial interactions on the axial elastic constants of these nanocomposites.

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Section: Verification Of the MD Simulationsupporting

confidence: 66%

Section: Molecular Dynamics Simulationmentioning

confidence: 99%

“…Detailed explanation about the values of LJ parameters for the C-Cu and C-Ni interface can be found in Ref. [5].…”

Section: Molecular Dynamics Simulationmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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FEM analysis of metal matrix nanocomposites reinforced with off-line atomistically-informed equivalent nanofillers

Bashirvand

Montazeri

2017

Computational Materials Science

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“…The positions, velocities, and forces of atomic particles are calculated at every subsequent time step [9,16]. MD has been extensively used for the analysis of mechanical response and deformation mechanisms of nanoscale materials [17] including carbon nanotube composites [18] and particulate nanocomposites [19]. In view of this, in the present work, MD is used to study the influence of structural arrangement on the composite strength and toughness.…”

Section: Introductionmentioning

confidence: 99%

Molecular dynamics study of toughening mechanisms in nano-composites as a function of structural arrangement of reinforcements

Sahu

Anup

2016

Materials & Design

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Fracture Mechanism of Nanocomposite of Metal and Graphene with Defect Pores

Hu,

Li,

Cao

et al. 2023

ChemPhysChem

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Molecular dynamics simulations were performed to investigate the fracture mechanism and mechanical response of Ni/Graphene nanocomposites under nanoindentation. The effects of size and location of defect pores were explored by examining the pore structure transition, microstructure transition, variation of HCP atomic fraction and dislocation density with indentation depth, load‐displacement relationship and stress distribution. It was found that when the long edges of the pore are located along the lengthways direction, the pores are fractured by indentation forces from the short edges. The closer the pore is to the indenter, the smaller loading force is required for the pores to reach its fracture limit. For the long edges located along the transverse direction, the maximum indentation depth increases with the distance of the pore away from the indenter. The density of HCP atoms and dislocations in the composite gradually increases with the indentation depth. To understand the physical mechanism of the fracture behavior, we also evaluated the stress distribution in graphene at the fracture point.

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New aspects on the metal reinforcement by carbon nanofillers: A molecular dynamics study

Cited by 59 publications

References 54 publications

FEM analysis of metal matrix nanocomposites reinforced with off-line atomistically-informed equivalent nanofillers

FEM analysis of metal matrix nanocomposites reinforced with off-line atomistically-informed equivalent nanofillers

Molecular dynamics study of toughening mechanisms in nano-composites as a function of structural arrangement of reinforcements

Fracture Mechanism of Nanocomposite of Metal and Graphene with Defect Pores

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