scholarly journals Atomic Insights into Fracture Characteristics of Twisted Tri-Layer Graphene

Crystals ◽  
2021 ◽  
Vol 11 (10) ◽  
pp. 1202
Author(s):  
Hassan Shoaib ◽  
Qing Peng ◽  
Abduljabar Q. Alsayoud
Keyword(s):  
Mechanical Properties ◽  
Crack Length ◽  
Electronic Properties ◽  
Fracture Strain ◽  
Twist Angle ◽  
Critical Stress Intensity Factor ◽  
Dynamics Simulation ◽  
Monolayer Graphene ◽  
Pristine Graphene ◽  
Trilayer Graphene

Graphene twistronics have recently gained significant attention due their superconductive behavior as a consequence of their tunable electronic properties. Although the electronic properties of twisted graphene have been extensively studied, the mechanical properties and integrity of twisted trilayer graphene (tTLG) under loading is still elusive. We investigated the fracture mechanics of tTLG with a twist angle of ±1.53° utilizing molecular dynamics simulation. This twist angle was chosen because it is known to exhibit highly superconductive behavior. The results indicate that tTLG does not preserve the excellent mechanical properties typically associated with graphene, with toughness and fracture strain values much lower in comparison. The Young’s modulus was an exception with values relatively close to pristine graphene, whereas the tensile strength was found to be roughly half of the intrinsic strength of graphene. The fracture toughness, fracture strain and strength converge as the crack length increases, reaching 0.26 J/m3, 0.0217 and 39.9 GPa at a crack length of 8 nm, respectively. The Griffth critical strain energy is 19.98 J/m2 and the critical stress intensity factor Kc is 4.47 MPa M1/2, in good agreement with that of monolayer graphene in the experiment. Our atomic insights might be helpful in the material design of twisted trilayer graphene-based electronics.

scholarly journals Effect of Defects on the Mechanical and Thermal Properties of Graphene

Nanomaterials ◽  
2019 ◽  
Vol 9 (3) ◽  
pp. 347 ◽  
Author(s):  
Maoyuan Li ◽  
Tianzhengxiong Deng ◽  
Bing Zheng ◽  
Yun Zhang ◽  
Yonggui Liao ◽  
...  
Keyword(s):  
Mechanical Properties ◽  
Thermal Conductivity ◽  
Thermal Properties ◽  
Strain Rate ◽  
Young’S Modulus ◽  
Fracture Strength ◽  
Fracture Strain ◽  
Young's Modulus ◽  
Pristine Graphene ◽  
Mechanical And Thermal Properties

In this study, the mechanical and thermal properties of graphene were systematically investigated using molecular dynamic simulations. The effects of temperature, strain rate and defect on the mechanical properties, including Young’s modulus, fracture strength and fracture strain, were studied. The results indicate that the Young’s modulus, fracture strength and fracture strain of graphene decreased with the increase of temperature, while the fracture strength of graphene along the zigzag direction was more sensitive to the strain rate than that along armchair direction by calculating the strain rate sensitive index. The mechanical properties were significantly reduced with the existence of defect, which was due to more cracks and local stress concentration points. Besides, the thermal conductivity of graphene followed a power law of λ~L0.28, and decreased monotonously with the increase of defect concentration. Compared with the pristine graphene, the thermal conductivity of defective graphene showed a low temperature-dependent behavior since the phonon scattering caused by defect dominated the thermal properties. In addition, the corresponding underlying mechanisms were analyzed by the stress distribution, fracture structure during the deformation and phonon vibration power spectrum.

scholarly journals Assessment of the mechanical properties of monolayer graphene using the energy and strain-fluctuation methods

RSC Advances ◽  
2018 ◽  
Vol 8 (48) ◽  
pp. 27283-27292 ◽  
Author(s):  
Siby Thomas ◽  
K. M. Ajith ◽  
Sang Uck Lee ◽  
M. C. Valsakumar
Keyword(s):  
Mechanical Properties ◽  
Elastic Constants ◽  
Dynamics Simulation ◽  
Monolayer Graphene ◽  
Graphene Monolayer ◽  
Statistical Fluctuation ◽  
Molecular Statics ◽  
Statics And Dynamics

Molecular statics and dynamics simulation for the elastic constants of graphene monolayer by the energy and the statistical fluctuation methods.

scholarly journals Atomistic Modelling of Size-Dependent Mechanical Properties and Fracture of Pristine and Defective Cove-Edged Graphene Nanoribbons

Nanomaterials ◽  
2020 ◽  
Vol 10 (7) ◽  
pp. 1422
Author(s):  
Daniela A. Damasceno ◽  
R.K.N.D. Nimal Rajapakse ◽  
Euclides Mesquita
Keyword(s):  
Mechanical Properties ◽  
Electronic Properties ◽  
Mechanical Behaviour ◽  
Mechanical Response ◽  
Graphene Nanoribbons ◽  
Topological Defects ◽  
Device Fabrication ◽  
Pristine Graphene ◽  
Size Dependent ◽  
Complex Dependency

Cove-edged graphene nanoribbons (CGNR) are a class of nanoribbons with asymmetric edges composed of alternating hexagons and have remarkable electronic properties. Although CGNRs have attractive size-dependent electronic properties their mechanical properties have not been well understood. In practical applications, the mechanical properties such as tensile strength, ductility and fracture toughness play an important role, especially during device fabrication and operation. This work aims to fill a gap in the understanding of the mechanical behaviour of CGNRs by studying the edge and size effects on the mechanical response by using molecular dynamic simulations. Pristine graphene structures are rarely found in applications. Therefore, this study also examines the effects of topological defects on the mechanical behaviour of CGNR. Ductility and fracture patterns of CGNR with divacancy and topological defects are studied. The results reveal that the CGNR become stronger and slightly more ductile as the width increases in contrast to normal zigzag GNR. Furthermore, the mechanical response of defective CGNRs show complex dependency on the defect configuration and distribution, while the direction of the fracture propagation has a complex dependency on the defect configuration and position. The results also confirm the possibility of topological design of graphene to tailor properties through the manipulation of defect types, orientation, and density and defect networks.

scholarly journals Multi-Scale Structure–Mechanical Property Relations of Graphene-Based Layer Materials

Materials ◽  
2021 ◽  
Vol 14 (16) ◽  
pp. 4757
Author(s):  
Jingran Liu ◽  
Huasong Qin ◽  
Yilun Liu
Keyword(s):  
Mechanical Properties ◽  
Mechanical Property ◽  
Functional Materials ◽  
Scale Structure ◽  
Monolayer Graphene ◽  
Pristine Graphene ◽  
Multilayer Graphene ◽  
Structure Property ◽  
Property Relations ◽  
Multi Scale

Pristine graphene is one of the strongest materials known in the world, and may play important roles in structural and functional materials. In order to utilize the extraordinary mechanical properties in practical engineering structures, graphene should be assembled into macroscopic structures such as graphene-based papers, fibers, foams, etc. However, the mechanical properties of graphene-based materials such as Young’s modulus and strength are 1–2 orders lower than those of pristine monolayer graphene. Many efforts have been made to unveil the multi-scale structure–property relations of graphene-based materials with hierarchical structures spanning the nanoscale to macroscale, and significant achievements have been obtained to improve the mechanical performance of graphene-based materials through composition and structure optimization across multi-scale. This review aims at summarizing the currently theoretical, simulation, and experimental efforts devoted to the multi-scale structure–property relation of graphene-based layer materials including defective monolayer graphene, nacre-like and laminar nanostructures of multilayer graphene, graphene-based papers, fibers, aerogels, and graphene/polymer composites. The mechanisms of mechanical property degradation across the multi-scale are discussed, based on which some multi-scale optimization strategies are presented to further improve the mechanical properties of graphene-based layer materials. We expect that this review can provide useful insights into the continuous improvement of mechanical properties of graphene-based layer materials.

Determination of mechanical properties of two-phase and hybrid nanocomposites: experimental determination and multiscale modeling

2021 ◽  
Vol 0 (0) ◽  
Author(s):  
Mahmoud Haghighi ◽  
Hossein Golestanian ◽  
Farshid Aghadavoudi
Keyword(s):  
Mechanical Properties ◽  
Ultimate Strength ◽  
Multiscale Modeling ◽  
Filler Content ◽  
Hybrid Nanocomposites ◽  
Dynamics Simulation ◽  
Strength Increase ◽  
Two Phase ◽  
Macro Scale ◽  
Elongation To Failure

Abstract In this paper, the effects of filler content and the use of hybrid nanofillers on agglomeration and nanocomposite mechanical properties such as elastic moduli, ultimate strength and elongation to failure are investigated experimentally. In addition, thermoset epoxy-based two-phase and hybrid nanocomposites are simulated using multiscale modeling techniques. First, molecular dynamics simulation is carried out at nanoscale considering the interphase. Next, finite element method and micromechanical modeling are used for micro and macro scale modeling of nanocomposites. Nanocomposite samples containing carbon nanotubes, graphene nanoplatelets, and hybrid nanofillers with different filler contents are prepared and are tested. Also, field emission scanning electron microscopy is used to take micrographs from samples’ fracture surfaces. The results indicate that in two-phase nanocomposites, elastic modulus and ultimate strength increase while nanocomposite elongation to failure decreases with reinforcement weight fraction. In addition, nanofiller agglomeration occurred at high nanofiller contents especially higher than 0.75 wt% in the two-phase nanocomposites. Nanofiller agglomeration was observed to be much lower in the hybrid nanocomposite samples. Therefore, using hybrid nanofillers delays/prevents agglomeration and improves mechanical properties of nanocomposite at the same total filler content.

Molecular Dynamics Simulation of Crack Initiation of Aluminum under Tensile Deformation

2011 ◽  
Vol 378-379 ◽  
pp. 7-10
Author(s):  
Gui Xue Bian ◽  
Yue Liang Chen ◽  
Jian Jun Hu ◽  
Li Xu
Keyword(s):  
Mechanical Properties ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Elastic Constants ◽  
Tensile Deformation ◽  
Crack Nucleation ◽  
Tensile Load ◽  
Dynamics Simulation ◽  
Metal Aluminum ◽  
Impurity Metal

Molecular dynamics simulation was used to simulate the tension process of purity and containing impurity metal aluminum. Elastic constants of purity and containing impurity metal aluminum were calculated, and the effects of impurity on the elastic constants were also studied. The results show that O-Al bond and Al-Al bond near oxygen atoms could be the sites of crack nucleation or growth under tensile load, the method can be extended to research mechanical properties of other metals and alloys structures.

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