Multistability of Carbon Nanotube Packings on Flat Substrate

Savin, A. V.

doi:10.1002/pssr.202100437

Cited by 3 publications

(3 citation statements)

References 34 publications

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“…Note that the accuracy of various interatomic potentials for graphene have been assessed in the work [ 54 ]. It was proved that the Savin potential reproduces many properties of carbon structures well [ 72 , 73 , 74 , 75 ].…”

Section: Resultsmentioning

confidence: 99%

“…The results were compared to the stability region of homogeneously strained graphene reported in [ 48 , 70 ], see Figure 6 and Figure 7 a. Stanene was simulated with the use of the Tersoff potential [ 62 ] and graphene with the Savin [ 49 ] and Brenner [ 65 , 71 ] potentials. The accuracy of the potentials was discussed in [ 54 , 72 , 73 , 74 , 75 ]. The accuracy of the potential at not very large atomic displacements can be estimated by comparing the phonon dispersion curves shown in Figure 3 with those calculated on the basis of the DFT theory [ 32 ].…”

Section: Discussionmentioning

confidence: 99%

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Stability of Strained Stanene Compared to That of Graphene

Kosarev

Семенов²,

Korznikova³

2022

Materials

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Stanene, composed of tin atoms, is a member of 2D-Xenes, two-dimensional single element materials. The properties of the stanene can be changed and improved by applying deformation, and it is important to know the range of in-plane deformation that the stanene can withstand. Using the Tersoff interatomic potential for calculation of phonon frequencies, the range of stability of planar stanene under uniform in-plane deformation is analyzed and compared with the known data for graphene. Unlike atomically flat graphene, stanene has a certain thickness (buckling height). It is shown that as the tensile strain increases, the thickness of the buckled stanene decreases, and when a certain tensile strain is reached, the stanene becomes absolutely flat, like graphene. Postcritical behaviour of stanene depends on the type of applied strain: critical tensile strain leads to breaking of interatomic bonds and critical in-plane compressive strain leads to rippling of stanene. It is demonstrated that application of shear strain reduces the range of stability of stanene. The existence of two energetically equivalent states of stanene is shown, and consequently, the possibility of the formation of domains separated by domain walls in the stanene is predicted.

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Section: Resultsmentioning

confidence: 99%

Section: Discussionmentioning

confidence: 99%

Stability of Strained Stanene Compared to That of Graphene

Kosarev

Семенов²,

Korznikova³

2022

Materials

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“…Moreover, the MD method is versatile and can be applied to study various processes in different areas, such as the transformation of defect systems in crystal lattices [24] and the thermal stability of reinforced carbon nanotubes [25]. In the context of graphene, MD has been successfully used to examine its behavior in different graphene-based composites and their mechanical properties [26][27][28][29][30][31].…”

Section: Introductionmentioning

confidence: 99%

The Effect of Copper–Graphene Composite Architecture on Thermal Transport Efficiency

Kazakov,

Korznikova,

Tuvalev

et al. 2023

Materials

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This paper presents the results of molecular dynamic modeling, revealing that inserting confined graphene layers into copper crystal reduces the thermal conductivity of the whole composite, and the coefficient of thermal conductivity κ decreases upon an increase in the number of graphene layers. The injection of one, two, and three layers of 15 nm graphene leads to a change in the coefficient of thermal conductivity from 380 W/(m·K) down to 205.9, 179.1, and 163.6 W/(m·K), respectively. Decreasing the length of graphene layers leads to a decrease in the density of defects on which heat is dissipated. With one, two, and three layers of 8 nm graphene, the coefficient of thermal conductivity of the composite is equal to 272.6, 246.8, and 240.8 W/(m·K), appropriately. Meanwhile the introduction of an infinite graphene layer results in the growth of κ to 414.2–803.3 W/(m·K).

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Effect of Interatomic Potential on Simulation of Fracture Behavior of Cu/Graphene Composite: A Molecular Dynamics Study

Safina

Rozhnova²,

Мурзаев

et al. 2023

Applied Sciences

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Interatomic interaction potentials are compared using a molecular dynamics modeling method to choose the simplest, but most effective, model to describe the interaction of copper nanoparticles and graphene flakes. Three potentials are considered: (1) the bond-order potential; (2) a hybrid embedded-atom-method and Morse potential; and (3) the Morse potential. The interaction is investigated for crumpled graphene filled with copper nanoparticles to determine the possibility of obtaining a composite and the mechanical properties of this material. It is observed that not all potentials can be applied to describe the graphene–copper interaction in such a system. The bond-order potential potential takes into account various characteristics of the bond (for example, the angle of rotation and bond lengths); its application increases the simulation time and results in a strong interconnection between a metal nanoparticle and a graphene flake. The hybrid embedded-atom-method/Morse potential and the Morse potential show different results and lower bonding between graphene and copper. All the potentials enable a composite structure to be obtained; however, the resulting mechanical properties, such as strength, are different.

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Multistability of Carbon Nanotube Packings on Flat Substrate

Cited by 3 publications

References 34 publications

Stability of Strained Stanene Compared to That of Graphene

Stability of Strained Stanene Compared to That of Graphene

The Effect of Copper–Graphene Composite Architecture on Thermal Transport Efficiency

Effect of Interatomic Potential on Simulation of Fracture Behavior of Cu/Graphene Composite: A Molecular Dynamics Study

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