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

Safina, Liliya R.; Baimova, Julia A.

doi:10.1049/mnl.2019.0414

Cited by 21 publications

(16 citation statements)

References 55 publications

(77 reference statements)

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“…The initial structure is compressed at 1000 K to obtain graphene–nickel composite material (c, c’). Composite can be fabricated under hydrostatic compression at high temperatures [ 41 , 42 , 43 , 44 ].…”

Section: Resultsmentioning

confidence: 99%

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Crumpled Graphene-Storage Media for Hydrogen and Metal Nanoclusters

et al. 2021

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Understanding the structural behavior of graphene flake, which is the structural unit of bulk crumpled graphene, is of high importance, especially when it is in contact with the other types of atoms. In the present work, crumpled graphene is considered as storage media for two types of nanoclusters—nickel and hydrogen. Crumpled graphene consists of crumpled graphene flakes bonded by weak van der Waals forces and can be considered an excellent container for different atoms. Molecular dynamics simulation is used to study the behavior of the graphene flake filled with the nickel nanocluster or hydrogen molecules. The simulation results reveal that graphene flake can be considered a perfect container for metal nanocluster since graphene can easily cover it. Hydrogen molecules can be stored on graphene flake at 77 K, however, the amount of hydrogen is low. Thus, additional treatment is required to increase the amount of stored hydrogen. Remarkably, the size dependence of the structural behavior of the graphene flake filled with both nickel and hydrogen atoms is found. The size of the filling cluster should be chosen in comparison with the specific surface area of graphene flake.

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Section: Resultsmentioning

confidence: 99%

“…In the present work, the other approach to obtain the Ni-graphene composite was applied: introducing metal nanoparticles to the crumpled graphene matrix. In [ 41 , 42 , 43 , 44 ] it was shown that such composites can be obtained through compression combined with high temperatures.…”

Section: Introductionmentioning

confidence: 99%

Crumpled Graphene-Storage Media for Hydrogen and Metal Nanoclusters

et al. 2021

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“…The difference between loading and unloading stress–strain curves reveals that this is completely non-elastic media. The important advantage that such a morphology of the crumpled graphene structure capable of absorbing large amounts of other atoms in its cavities, which was shown in our previous works [ 39 , 40 ].…”

Section: Introductionmentioning

confidence: 83%

“…However, these pores quickly disappeared during compression. It should be mentioned that an increase in the size of the computation cell by two times did not lead to significant changes in the results [ 39 , 40 ].…”

Section: Methodsmentioning

confidence: 99%

“…Therefore, theoretical scientific research based on molecular dynamics (MD) simulation is widely used. The simulation allows us to analyze at the atomic level the dislocations evolution at the Cu/graphene interface [ 24 , 44 ], to estimate the tensile capacity of carbon nanotube/Al composites [ 45 ], to study the effect of aluminum orientation on the strengthening mechanisms of graphene/Al composites [ 46 ], and to predict the existence of metal/graphene composites based on crumpled graphene [ 39 , 47 ] and much more. Using MD simulation, it was also found that the addition of carbon materials (such as graphene or carbon nanotubes) to a metal matrix leads to its strengthening [ 26 , 48 , 49 , 50 , 51 ].…”

Section: Introductionmentioning

confidence: 99%

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Effect of Nanoparticle Size on the Mechanical Strength of Ni–Graphene Composites

et al. 2021

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The effect of the size of nickel nanoparticles on the fabrication of a Ni–graphene composite by hydrostatic pressure at 0 K followed by annealing at 1000 and 2000 K is studied by molecular dynamics simulation. Crumpled graphene, consisting of crumpled graphene flakes interconnected by van der Waals forces is chosen as the matrix for the composite and filled with nickel nanoparticles composed of 21 and 47 atoms. It is found that the main factors that affect composite fabrication are nanoparticle size, the orientation of the structural units, and temperature of the fabrication process. The best stress–strain behavior is achieved for the Ni/graphene composite with Ni47 nanoparticle after annealing at 2000 K. However, all of the composites obtained had strength property anisotropy due to the inhomogeneous distribution of pores in the material volume.

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

Cited by 21 publications

References 55 publications

Crumpled Graphene-Storage Media for Hydrogen and Metal Nanoclusters

Crumpled Graphene-Storage Media for Hydrogen and Metal Nanoclusters

Effect of Nanoparticle Size on the Mechanical Strength of Ni–Graphene Composites

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

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