Nickel nanoparticles inside carbon nanostructures: atomistic simulation

Safina, Liliya R.; Baimova, Julia A.; Mulyukov, R. R.

doi:10.1186/s40759-019-0042-3

Cited by 23 publications

(31 citation statements)

References 67 publications

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“…Here, p = (s xx + s yy + s zz )/3, where s xx , s yy and s zz are stress components calculated during simulation. As it can be seen, HP at high temperatures leads to the decrease of critical pressure at achieving the same final density 6.5 g/cm 3 . From the snapshots it can be seen that at 1000 K, structural elements can change its shape, freely rotate, covalently connect to each other.…”

Section: Resultsmentioning

confidence: 82%

“…GFs can be filled with Ni NPs to form the composite structure with improved properties. Difference between melting temperature of graphene [26][27][28] and Ni NPs [3,29] allow to control the mixture of components and changing of the properties.…”

Section: Introductionmentioning

confidence: 99%

“…where U REBO ij is the hydrocarbon REBO potential, U vdW ij term adds van-der-Waals interaction and U T kijl describes various dihedral angle preferences in hydrocarbon configurations and Morse for nickelnickel and carbon-nickel interactions [33][34][35]3]…”

Section: Introductionmentioning

confidence: 99%

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Molecular dynamics simulation of fabrication of Ni‐graphene composite: temperature effect

Safina

Baimova

2020

Micro & Nano Letters

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Fabrication of Ni-graphene composite by hydrostatic pressure at finite temperatures or by the subsequent annealing is studied by molecular dynamics simulation. Crumpled graphenethe network of folded and crumpled graphene flakes connected by van-der-Waals bondsis chosen as the matrix for Ni nanoclusters. It is found that hydrostatic compression at zero or room temperature cannot lead to the formation of the composite structure. Even strongly compressed crumpled graphene after unloading returned to the initial state of separated graphene flakes. However, annealing of the compressed structure at high temperature leads to the appearance of the valent bonds between neighbouring flakes. Simultaneously, hydrostatic compression at high temperature between 1000 and 2000 K leads to the better mixing of Ni atoms inside the structure and to the formation of strong covalent bonds between neighbouring flakes.

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Section: Resultsmentioning

confidence: 82%

Section: Introductionmentioning

confidence: 99%

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Molecular dynamics simulation of fabrication of Ni‐graphene composite: temperature effect

Safina

Baimova

2020

Micro & Nano Letters

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“…where D e is the binding energy, r e -equilibrium distance for a pair of atoms and α describes bond rigidity. Morse potential was previously successfully used for the investigation of crowdions and discrete breathers in twoand three-dimensional metal crystals [49], studying of the martensitic transformation [50,51], the interaction of carbon polymorphs and Ni nanoparticles [52,53] to name a few. Numerous MD simulations of Ni nanoparticles are conducted using EAM parameterization for the interatomic potential that reproduces reasonably well the properties of Ni clusters.…”

Section: Interatomic Potentials For Graphene-metal Compositesmentioning

confidence: 99%

“…Further, the effect of temperature on the process of composite formation is discussed. It was found in [53] that the melting temperature of small Ni nanoclusters (less than 100 atoms) is about 1360 K, but melting on the surface starts earlier. Thus, at 1000 K Ni 21 nanoparticle starts to melt and Ni atoms spreading over the graphene flake surface.…”

Section: Hydrostatic Compression Under High Temperaturesmentioning

confidence: 99%

Simulation of metal-graphene composites by molecular dynamics: a review

et al. 2020

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Fabrication of the new composite materials with improved mechanical characteristics is of high interest nowadays. Simulation methods can considerably improve understanding of the interaction between the graphene and metal phase, even in the atomistic level. In the present work, the simulation of graphene-metal composites by molecular dynamics is reviewed. Both experiments and simulation results have shown that the metal matrix can be reinforced with graphene flakes, and the overall mechanical properties of the final composite structure can be significantly improved. Two basic types of metal-graphene composite structures are considered: (i) metal matrix strengthens by graphene flakes and (ii) crumpled graphene (the porous structure that consists of crumpled graphene flakes connected by van der Waals forces) as the matrix for metal nanoparticles. Several different types of interatomic potentials like pairwise Lennard-Jones or Morse or complex bond order potentials for the description of metal-carbon interaction are presented and discussed. It is shown that even simple interatomic potentials can be effectively used for the molecular dynamics simulation of graphene-metal composites. Particular attention is paid to graphene-Ni composites obtained by deformation and heat treatment from crumpled graphene with pores filled with Ni nanoparticles. It is shown, that high-temperature compression can be effectively used for the fabrication of the graphene-Ni composite with improved mechanical properties.

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Ni–Graphene Composite Obtained by Pressure–Temperature Treatment: Atomistic Simulations

Safina

Baimova

Krylova

et al. 2021

Physica Rapid Research Ltrs

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The incorporation of metal nanoparticles into novel carbon structures, such as crumpled graphene (CG), is a promising way to obtain a composite with better mechanical properties. Molecular dynamics simulation is used to investigate the deformation behavior of Ni–graphene composites, obtained by high‐temperature treatment, under uniaxial tension. The effect of temperatures between 1000 and 2000 K as well as the effect of nanoparticle size and anisotropy of the structure on the mechanical properties of the composite are studied. It is found that temperature from 1000 to 2000 K slightly affects the process of composite formation under hydrostatic compression. During the elastic regime of tension of the composite, the same values of Young's modulus are found for structures obtained at different temperatures. However, the ratio of nickel and carbon atoms considerably affects the mechanical properties under uniaxial tension: the less the number of Ni atoms, the higher the composite strength. Two of the three considered morphologies demonstrate close Young modulus and high strength. It is shown that the important advantage of the proposed structure is its homogeneity, which results in almost isotropic deformation. The obtained results open new prospects in using CG for composite fabrication.

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Nickel nanoparticles inside carbon nanostructures: atomistic simulation

Cited by 23 publications

References 67 publications

Molecular dynamics simulation of fabrication of Ni‐graphene composite: temperature effect

Molecular dynamics simulation of fabrication of Ni‐graphene composite: temperature effect

Simulation of metal-graphene composites by molecular dynamics: a review

Ni–Graphene Composite Obtained by Pressure–Temperature Treatment: Atomistic Simulations

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