Temperature-dependent brittle-ductile transition of α-graphyne nanoscroll and its micromechanism

Yang, Bolin; Song, Bo; Zhang, Cun; Chen, Shaohua

doi:10.1016/j.carbon.2022.01.040

Cited by 8 publications

(8 citation statements)

References 51 publications

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“…The MD simulation was conducted using the large atomic/molecular massively parallel simulator [29]. The adaptive interatomic reactive empirical bond order [30] potential is employed to describe the carbon-carbon interaction [31]. Previous studies [10,15,32] suggest a minimum cutoff radius change from 1.92 to 2.0 Å to avoid nonphysical strain hardening behavior.…”

Section: The Numerical Model and Methodsmentioning

confidence: 99%

Fracture strength and failure mechanism of graphene-containing grain boundaries and pores

et al. 2023

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Grain boundaries and pores commonly manifest in graphene sheets during experimental preparation. Additionally, pores have been intentionally incorporated into graphene to fulfill specific functions for various applications. However, how does the simultaneous presence of pores and grain boundaries impact the mechanical properties of graphene? This paper establishes uniaxial tension models of single-layer graphene-containing pores and three types of experimentally observed. The effect of interaction between pores and grain boundaries on the fracture strength of graphene was studied respectively for three types of grain boundaries by employing molecular dynamics simulations and considering factors such as pore size, the distance between pores and grain boundaries, and loading angle. A competitive mechanism between the intrinsic strength of pristine graphene with grain boundaries (referred to as pristine GGBs), which varies with the loading angle and the fracture strength of graphene sheets with pores that changes with the size of the pores, governs the fracture strength and failure modes of GGBs with pores. When the former exceeds the latter, the fracture strength of GGBs with pores primarily depends on the size of the pores, and fractures occur at the edges of the pores. Conversely, when the former is lower, the fracture strength of GGBs with pores relies on the loading angle and the distance between pores and grain boundaries, leading to grain boundary rupture. If the two strengths are comparable, the failure modes are influenced by the distance between pores and grain boundaries as well as the loading angle. The findings further elucidate the impact of coexisting grain boundaries and pores on the fracture behavior of graphene, providing valuable guidance for the precise design of graphene-based devices in the future.

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Section: The Numerical Model and Methodsmentioning

confidence: 99%

Fracture strength and failure mechanism of graphene-containing grain boundaries and pores

et al. 2023

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“…To illustrate the self-assembly process and the final stable configuration of the system, the MD simulation approach is conducted on the open-source code LAMMPS [36]. In the simulation, the bonding and non-bonding interactions between carbon and/or hydrogen atoms in the system are evaluated by the AIREBO potential [37], which has been widely used on carbon allotropes such as CNT [38,39], graphene [29,40], diamond [41], diamondene [42,43], and graphynes [44][45][46]. Step 1: Build a GY ribbon and put it near a DWCNT as shown in figure 1.…”

Section: Methodsmentioning

confidence: 99%

Self-assembly for preparing nanotubes from monolayer graphyne ribbons on a carbon nanotube

Song¹,

Cai²,

Shi³

et al. 2022

Nanotechnology

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Graphyne nanotubes (GNT) as a kind of promising one-dimensional carbon materials attract extensive attention from researchers and engineers in recent years. However, the synthesis of GNT is still challenging even in the laboratory. This study reveals the feasibility of fabricating a GNT by self-assembling a monolayer graphyne (GY) ribbon on a carbon nanotube (CNT) via theoretical and numerical analysis. Triggered by the van der Waals force from the CNT, a GY ribbon near the tube first winds upon the tube and then conditionally self-assembles to form a GNT. The self-assembly process and result are heavily influenced by the ambient temperature which indicates the thermal vibration of the nanosystem. Molecular dynamic simulation results address the range of temperature which benefits the success of self-assembly. Different types of GNTs, e.g., α-, β-, and γ-GNTs with specified chirality (armchair, zigzag, and chiral), length, and radius, can be obtained via self-assembly by controlling the geometry of the GY ribbons and temperature. The present theoretical understanding is helpful for fabricating GNTs with predefined morphology.

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“…Uniaxial stretching tests of the γ-BGDY shown in figure 1 were fulfilled using the MD simulation approach, as implemented in the open-source code large-scale atomic/ molecular massively parallel simulator (LAMMPS) [25]. The interaction between the carbon atoms was described by the adaptive intermolecular reactive empirical bond order (AIR-EBO) potential [26], which can accurately reproduce the formation and breakage of C-C bonds and has been widely used to evaluate the mechanical properties of carbon allotropes, such as carbon nanotubes [27,28], graphene [29,30], diamond [31], diamondene [32,33], and graphynes [21,34,35]. The feasibility and reliability of AIREBO potential in simulating the mechanical property of carbon nanomaterials have also been confirmed by DFT calculations [21,35,36] and experiment results [37].…”

Section: Numerical Model and Methodologymentioning

confidence: 99%

“…The interaction between the carbon atoms was described by the adaptive intermolecular reactive empirical bond order (AIR-EBO) potential [26], which can accurately reproduce the formation and breakage of C-C bonds and has been widely used to evaluate the mechanical properties of carbon allotropes, such as carbon nanotubes [27,28], graphene [29,30], diamond [31], diamondene [32,33], and graphynes [21,34,35]. The feasibility and reliability of AIREBO potential in simulating the mechanical property of carbon nanomaterials have also been confirmed by DFT calculations [21,35,36] and experiment results [37]. Similar to previous studies [21,35], to avoid spuriously high bond forces and nonphysical results near the fracture region, a cutoff distance of 2.0 Å was adopted for the covalent interaction in the AIREBO potential [38].…”

Section: Numerical Model and Methodologymentioning

confidence: 99%

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Temperature-dependent mechanical properties and the microscopic deformation mechanism of bilayer γ-graphdiyne under tension

Song¹,

Yang²,

Zhang³

et al. 2022

Nanotechnology

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γ-graphdiyne (γ-GDY) is a new two-dimensional carbon allotrope that has received increasing attention in scientific and engineering fields. The mechanical properties of γ-GDY should be thoroughly understood for realizing their practical applications. Although γ-GDY is synthesized and employed mainly in their bilayer or multilayer forms, previous theoretical studies mainly focused on the single-layer form. To evaluate the characteristics of the multilayer form, the mechanical properties of the bilayer γ-GDY (γ-BGDY) was tested under uniaxial tension using the molecular dynamics simulations. The stress–strain relation of γ-BGDY is highly temperature-dependent and exhibits a brittle-to-ductile transition with increasing temperature. When the temperature is below the critical brittle-to-ductile transition temperature, γ-BGDY cracks in a brittle manner and the fracture strain decreases with increasing temperature. Otherwise, it exhibits ductile characteristics and the fracture strain increases with temperature. Such a temperature-dependent brittle-to-ductile transition is attributed to the interlayer cooperative deformation mechanism, in which the corearrangement of neighboring layers is dominated by thermal vibrations of carbon atoms in diacetylenic chains. Furthermore, the brittle-to-ductile transition behavior of γ-BGDY is independent of loading direction and loading rate. The ultimate stress and Young’s modulus decrease at higher temperatures. These results are beneficial for the design of advanced γ-GDY-based devices.

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Temperature-dependent brittle-ductile transition of α-graphyne nanoscroll and its micromechanism

Cited by 8 publications

References 51 publications

Fracture strength and failure mechanism of graphene-containing grain boundaries and pores

Fracture strength and failure mechanism of graphene-containing grain boundaries and pores

Self-assembly for preparing nanotubes from monolayer graphyne ribbons on a carbon nanotube

Temperature-dependent mechanical properties and the microscopic deformation mechanism of bilayer γ-graphdiyne under tension

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