ORCID Profile
0000-0001-5996-5438
Current Organisations
RMIT University
,
Western Sydney University
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Research Topics
In Research Link Australia (RLA), "Research Topics" refer to ANZSRC FOR and SEO codes. These topics are either sourced from ANZSRC FOR and SEO codes listed in researchers' related grants or generated by a large language model (LLM) based on their publications.
Top 5 Research Topics
ANZSRC Field of Research (FoR)
Structural engineering | Civil engineering | Solid Mechanics | Polymers and Plastics | Structural Engineering | Materials Engineering | Civil Engineering | Composite and Hybrid Materials | Numerical modelling and mechanical characterisation | Composite and hybrid materials
ANZSRC Socio-Economic Objective (SEO)
Plastics in Primary Forms | Plastic Products (incl. Construction Materials) | Rubber and Synthetic Resins | Cement and Concrete Materials | Civil Construction Processes |
Related Links
Publications
Effect of omitting terms involving tube radii difference in shell models on buckling solutions of DWNTs
Publisher: Elsevier BV
Date: 10-2006
Thermal conductivity of a new carbon nanotube analog: The diamond nanothread
Publisher: Elsevier BV
Date: 03-2016
Suppressed thermal conductivity of bilayer graphene with vacancy-initiated linkages
Publisher: American Chemical Society (ACS)
Date: 16-01-2015
DOI: 10.1021/JP5117905
Theoretical study of entropy-induced friction in graphene
Publisher: Elsevier BV
Date: 05-2023
Nonlinear band gap characteristics of piezo-electro-magnetic phononic crystal micro and nanobeams based on size-dependent continuum mechanics models
Publisher: Informa UK Limited
Date: 21-02-2022
Thermal stability and thermal conductivity of phosphorene in phosphorene/graphene van der Waals heterostructures
Publisher: Royal Society of Chemistry (RSC)
Date: 2017
DOI: 10.1039/C7CP02553J
Abstract: We investigated the thermal stability and thermal conductivity of phosphorene in phosphorene/graphene heterostructures using molecular dynamics simulations.
Aspect ratio dependent buckling mode transition in single-walled carbon nanotubes under compression
Publisher: AIP Publishing
Date: 15-04-2011
DOI: 10.1063/1.3569616
Abstract: Using molecular dynamics simulations, we study axial compressive behavior of single-walled carbon nanotubes (SWCNTs) with a wide range of aspect ratios (length to diameter ratio). It is shown that the difference in aspect ratio leads to distinct buckling modes in SWCNTs. Small-aspect-ratio SWCNTs primarily exhibit shell buckling they switch to a column buckling mode with increasing aspect ratio. Further compression of the already column buckled large-aspect-ratio SWCNTs results in a shell buckling. This shell buckling mode is distinct from that of small-aspect-ratio SWCNTs in that it originates from the column buckling induced bending deformation. The transition strain from column buckling to shell buckling of large-aspect-ratio SWCNTs is predicted using an analytical expression. The underlying mechanism is discussed by analyzing the variation of C-C bond lengths and angles.
Thermal conductivity of Si nanowires with faulted stacking layers
Publisher: IOP Publishing
Date: 03-12-2014
Sanders shell model for buckling of single-walled carbon nanotubes with small aspect ratio
Publisher: Elsevier BV
Date: 06-2011
Examining the effects of wall numbers on buckling behavior and mechanical properties of multiwalled carbon nanotubes via molecular dynamics simulations
Publisher: AIP Publishing
Date: 03-2008
DOI: 10.1063/1.2890146
Abstract: Molecular dynamics simulations are performed on multiwalled carbon nanotubes (MWCNTs) under axial compression to investigate the effects of the number of walls and their van der Waals (vdW) interaction on the buckling behaviors and mechanical properties (Young’s modulus and Poisson’s ratio). The Brenner second-generation reactive empirical bond order and Lennard–Jones 12-6 potential have been adopted to describe the short-range bonding and long-range vdW atomic interaction within the carbon nanotubes, respectively. In the presence of vdW interaction, the buckling strain and Young’s modulus of MWCNTs increase as the number of tubes is increased while keeping the outermost tube diameter constant, whereas Poisson’s ratio was observed to decrease. On the other hand, when the MWCNTs are formed by progressively adding outer tubes while keeping the innermost tube diameter constant, Young’s modulus and buckling strain were observed to decrease, whereas Poisson’s ratio increases. The buckling load increases with increasing the number of walls due to the larger cross-sectional areas. In idual tubes of MWCNTs with a relatively large difference between the diameters of the inner and outer tubes buckle one at a time as opposed to simultaneously for MWCNTs with a relatively small difference in diameters.
Peptide-Graphene Interactions Enhance the Mechanical Properties of Silk Fibroin
Publisher: American Chemical Society (ACS)
Date: 22-09-2015
Abstract: Studies reveal that biomolecules can form intriguing molecular structures with fascinating functionalities upon interaction with graphene. Then, interesting questions arise. How does silk fibroin interact with graphene? Does such interaction lead to an enhancement in its mechanical properties? In this study, using large-scale molecular dynamics simulations, we first examine the interaction of graphene with several typical peptide structures of silk fibroin extracted from different domains of silk fibroin, including pure amorphous (P1), pure crystalline (P2), a segment from N-terminal (P3), and a combined amorphous and crystalline segment (P4), aiming to reveal their structural modifications. Our study shows that graphene can have intriguing influences on the structures formed by the peptides with sequences representing different domains of silk fibroin. In general, for protein domains with stable structure and strong intramolecular interaction (e.g., β-sheets), graphene tends to compete with the intramolecular interactions and thus weaken the interchain interaction and reduce the contents of β-sheets. For the silk domains with random or less ordered secondary structures and weak intramolecular interactions, graphene tends to enhance the stability of peptide structures in particular, it increases the contents of helical structures. Thereafter, tensile simulations were further performed on the representative peptides to investigate how such structure modifications affect their mechanical properties. It was found that the strength and resilience of the peptides are enhanced through their interaction with graphene. The present work reveals interesting insights into the interactions between silk peptides and graphene, and contributes in the efforts to enhance the mechanical properties of silk fibroin.
Superior thermal conductivity of carbon nanoscroll based thermal interface materials
Publisher: IEEE
Date: 05-2015
Thermo-mechanical correlation in two-dimensional materials
Publisher: Royal Society of Chemistry (RSC)
Date: 2021
DOI: 10.1039/D0NR06824A
Abstract: Here we summarize the up-to-date research on the thermal and mechanical properties and thermo-mechanical correlation in 2D materials.
Interfacial thermal conductance in graphene/black phosphorus heterogeneous structures
Publisher: Elsevier BV
Date: 06-2017
Atomic vacancies significantly degrade the mechanical properties of phosphorene
Publisher: IOP Publishing
Date: 27-06-2016
DOI: 10.1088/0957-4484/27/31/315704
Abstract: Due to low formation energies, it is very easy to create atomic defects in phosphorene during its fabrication process. How these atomic defects affect its mechanical behavior, however, remain unknown. Here, we report on a systematic study of the effect of atomic vacancies on the mechanical properties and failure behavior of phosphorene using molecular dynamics simulations. It is found that atomic vacancies induce local stress concentration and cause early bond-breaking, leading to a significant degradation of the mechanical properties of the material. More specifically, a 2% concentration of randomly distributed mono-vacancies is able to reduce the fracture strength by ∼40%. An increase in temperature from 10 to 400 K can further deteriorate the fracture strength by ∼60%. The fracture strength of defective phosphorene is also found to be affected by defect distribution. When the defects are patterned in a line, the reduction in fracture strength greatly depends on the tilt angle and the loading direction. Furthermore, we find that di-vacancies cause an even larger reduction in fracture strength than mono-vacancies when the loading is in an armchair direction. These findings provide important guidelines for the structural design of phosphorene in future applications.
Molecular Dynamics Simulation on In-Plane Thermal Conductivity of Graphene/Hexagonal Boron Nitride van der Waals Heterostructures
Publisher: American Chemical Society (ACS)
Date: 29-09-2022
Abstract: Graphene, hexagonal boron nitride (h-BN), and their heterostructures are promising thermal interface materials due to the outstanding thermal properties of graphene and h-BN. For the heterostructures, extensive work has mainly focused on the thermal transport of two-dimensional (2D) graphene/h-BN (GBN) in-plane heterostructures in which graphene and h-BN are bonded at the interface. In this study, we investigate the thermal conductivity of three-dimensional (3D) GBN van der Waals (vdW) heterostructures by means of nonequilibrium molecular dynamics (NEMD) simulations. Unlike the 2D GBN in-plane heterostructure, the 3D GBN vdW heterostructure consists of three layers where graphene is sandwiched by two h-BN sheets via vdW forces. Various techniques, including hydrogen-functionalization, vacancy defects, tensile strain, interlayer coupling strength, layer numbers of h-BN, size effect, and temperature, are extensively explored to find an effective route for the modulation of the thermal conductivity. It is found that the thermal conductivity of the triple-layer GBN vdW heterostructure is very sensitive to these extrinsic factors. Of these, hydrogen-functionalization is the most effective method. A low hydrogen coverage of 1% in the sandwiched graphene can lead to 55% reduction in the thermal conductivity of the vdW heterostructure. Vacancy defects on graphene exert a more significant effect on the thermal conductivity reduction for the vdW heterostructure than B or N vacancies in the outer h-BN layers. This work reveals the physical mechanism for manipulating the thermal transport along the GBN vdW heterostructures via structural modification and provides a useful guideline for designing novel thermal management devices based on the GBN vdW heterostructures.
Effect of strain rate on the buckling behavior of single- and double-walled carbon nanotubes
Publisher: Elsevier BV
Date: 03-2007
Vibration of initially stressed micro-and nano-beams
Publisher: World Scientific Pub Co Pte Lt
Date: 12-2007
DOI: 10.1142/S0219455407002423
Abstract: This paper is concerned with the vibration problem of initially stressed micro/nano-beams. The vibration problem is formulated on the basis of Eringen's nonlocal elasticity theory and the Timoshenko beam theory. The small scale effect is taken into consideration in the former theory while the effects of initial stress, transverse shear deformation and rotary inertia are accounted for in the latter theory. The governing equations and the boundary conditions are derived using the principle of virtual work. These equations are solved analytically for the vibration frequencies of micro/nano-beams with different initial stress values and boundary conditions. The effect of the initial stress on the fundamental frequency and vibration mode shape of the beam is investigated. The solutions obtained provide a better representation of the vibration behavior of initially stressed micro/nano-beams which are stubby and short, since the effects of small scale, transverse shear deformation and rotary inertia are significant and cannot be neglected.
Cross-plane thermal transport in multiplayer graphene/h-BN van der Waals heterostructures: The role of interface morphology
Publisher: Elsevier BV
Date: 12-2023
Thermal conductivity of oxidized gamma-graphyne
Publisher: Royal Society of Chemistry (RSC)
Date: 2015
DOI: 10.1039/C5RA14337C
Abstract: Molecular dynamics simulations are employed to investigate the thermal conductivity of oxidized gamma-graphyne with the different oxygen coverage and at different tensile strain.
Thermal conductivities of single- and multi-layer phosphorene: A molecular dynamics study
Publisher: Royal Society of Chemistry (RSC)
Date: 2016
DOI: 10.1039/C5NR05451F
Abstract: We investigated the in-plane and cross-plane thermal conductivities of single and multi-layer phosphorene using non-equilibrium molecular dynamics simulations.
Carbon Nanotubes and Nanosensors: Vibration, Buckling and Ballistic Impact
Publisher: Wiley
Date: 06-02-2013
Temperature and strain-rate dependent fracture strength of graphynes
Publisher: IOP Publishing
Date: 18-09-2014
Application of the DSC-Element method to flexural vibration of skew plates with continuous and discontinuous boundaries
Publisher: Elsevier BV
Date: 09-2011
Effect of non-covalent functionalisation on thermal and mechanical properties of graphene-polymer nanocomposites
Publisher: Elsevier BV
Date: 06-2016
Fracture resistance of graphene origami under nanoindentation
Publisher: Elsevier BV
Date: 04-2023
Thermal Conductivity of Graphene and its Polymer Nanocomposites: A Review
Publisher: Wiley
Date: 15-02-2016
Graphene Origami-Enabled Auxetic Metallic Metamaterials: An Atomistic Insight
Publisher: Elsevier BV
Date: 12-2021
Recent studies on buckling of carbon nanotubes
Publisher: ASME International
Date: 05-2010
DOI: 10.1115/1.4001936
Abstract: This paper reviews recent research studies on the buckling of carbon nanotubes. The structure and properties of carbon nanotubes are introduced to the readers. The various buckling behaviors exhibited by carbon nanotubes are also presented herein. The main factors, such as dimensions, boundary conditions, temperature, strain rate, and chirality, influencing the buckling behaviors are also discussed, as well as a brief introduction of the two most used methods for analyzing carbon nanotubes, i.e., continuum models and atomistic simulations. Summary and recommendations for future research are also given. Finally, a large body of papers is given in the reference section. It is hoped that this paper provides current knowledge on the buckling of carbon nanotubes, reviews the computational methods for determining the buckling loads, and inspires researchers to further investigate the buckling properties of carbon nanotubes for practical applications.
Examination of cylindrical shell theories for buckling of carbon nanotubes
Publisher: World Scientific Pub Co Pte Ltd
Date: 21-11-2011
DOI: 10.1142/S0219455411004464
Abstract: This paper examines the validity and accuracy of cylindrical shell theories in predicting the critical buckling strains of axially loaded single-walled carbon nanotubes (CNTs). The shell theories considered are the Donnell thin shell theory (DST), the Sanders thin shell theory (SST), and the first-order shear deformation (thick) shell theory (FSDST). Molecular dynamic (MD) simulation solutions for armchair and zig-zag CNTs with cl ed ends were used as reference results to assess the shell models. The MD simulations were carried out at room temperature to eliminate the thermal effect on the buckling behavior. By adopting Young's modulus of 5.5 TPa, Poisson's ratio of 0.19, and tube thickness of 0.066 nm, it was found that DST is not able to capture the length dependency of the critical buckling strains and thus it should not be used for buckling analysis of CNTs. On the other hand, SST and FSDST are able to predict the critical buckling strains of armchair and zig-zag CNTs reasonably well for all aspect ratios, especially the results produced by the FSDST are found to be closer to the MD simulation results, because it allows for the effect of transverse shear deformation that becomes significant for CNTs with small aspect ratios. Thus, FSDST is recommended as a very suitable and convenient continuum mechanics model for buckling analysis of CNTs. The superior FSDST model is used to generate critical buckling strains of axially loaded single-walled CNT with different boundary conditions. These results should be useful for designers of nanodevices that make use of CNTs as axially loaded members. It is worth noting that for long and moderately long CNTs, the Timoshenko beam model may be used instead due to its simplicity.
Effects of temperature and strain rate on the mechanical properties of silicene
Publisher: AIP Publishing
Date: 13-01-2014
DOI: 10.1063/1.4861736
Abstract: Silicene, a graphene-like two-dimensional silicon, has attracted great attention due to its fascinating electronic properties similar to graphene and its compatibility with existing semiconducting technology. So far, the effects of temperature and strain rate on its mechanical properties remain unexplored. We investigate the mechanical properties of silicene under uniaxial tensile deformation by using molecular dynamics simulations. We find that the fracture strength and fracture strain of silicene are much higher than those of bulk silicon, though the Young's modulus of silicene is lower than that of bulk silicon. An increase in temperature decreases the fracture strength and fracture strain of silicene significantly, while an increase in strain rate enhances them slightly. The fracture process of silicene is also studied and brittle fracture behavior is observed in the simulations.
Thermally induced continuous water flow in long nanotube channels
Publisher: Elsevier BV
Date: 05-2022
Effect of Covalent Functionalization on Thermal Transport across Graphene–Polymer Interfaces
Publisher: American Chemical Society (ACS)
Date: 21-05-2015
A molecular dynamics investigation of the torsional responses of defective single-walled carbon nanotubes
Publisher: Elsevier BV
Date: 2011
Thermal conductivity of defective graphene
Publisher: Elsevier BV
Date: 11-2012
A functionally graded auxetic metamaterial beam with tunable nonlinear free vibration characteristics via graphene origami
Publisher: Elsevier BV
Date: 12-2022
Micromechanics of damage localisation and shear failure of a porous rock: sound and vision
Publisher: Copernicus GmbH
Date: 15-05-2023
DOI: 10.5194/EGUSPHERE-EGU23-7933
Abstract: Catastrophic failure in brittle, porous materials initiates when structural damage, in the form of smaller-scale fractures, localises along an emergent failure plane or 'fault' in a transition from stable crack growth to dynamic rupture. Due to the extremely rapid nature of this critical transition, the precise micro-mechanisms involved are poorly understood and difficult to capture. However, these mechanisms are crucial drivers for devastating phenomena such as earthquakes, including induced seismicity, landslides and volcanic eruptions, as well as large-scale infrastructure collapse. Here we observe these micro-mechanisms directly by controlling the rate of micro-fracturing events to slow down the transition in a unique triaxial deformation experiment that combines acoustic monitoring with contemporaneous in-situ x-ray imaging of the microstructure. The results [1] provide the first integrated picture of how damage and associated micro-seismic events emerge and evolve together during localisation and failure and allow us to ground truth some previous inferences from mechanical and seismic monitoring alone. They also highlight where such inferences miss important kinematically-governed grain-scale mechanisms prior to and during shear failure.The evolving damage imaged in the 3D x-ray volumes and local strain fields undergoes a breakdown sequence involving several stages: (i) self-organised exploration of candidate shear zones close to peak stress, (ii) spontaneous tensile failure of in idual grains due to point loading and pore-emanating fractures within an emergent and localised shear zone, validating many inferences from acoustic emissions monitoring, (iii) formation of a proto-cataclasite due to grain rotation and fragmentation, highlighting both the control of grain size on failure and the relative importance of aseismic mechanisms such as crack rotation in accommodating bulk shear deformation. Dilation and shear strain remain strongly correlated both spatially and temporally throughout s le weakening, confirming the existence of a cohesive zone, but with crack damage distributed throughout the shear zone rather than concentrated solely in a breakdown zone at the propagating front of a pre-existing discontinuity.Contrary to common assumption, we find seismic litude is not correlated with local imaged strain large local strain often occurs with small acoustic emissions, and vice versa. The seismic strain partition coefficient is very low overall and locally highly variable. Local strain is therefore predominantly aseismic, explained in part by grain/crack rotation along the emergent shear zone. The shear fracture energy calculated from local dilation and shear strain on the fault is half of that inferred from the bulk deformation, with a smaller critical slip distance, indicating that less energy is required for local breakdown in the shear zone compared with models of uniform slip.This improvement in process-based understanding holds out the prospect of reducing systematic errors in forecasting system-sized catastrophic failure in a variety of applications.[1] Cartwright-Taylor et al. 2022, Nature Communications 13, 6169, 0.1038/s41467-022-33855-z
Tuning graphene thermal modulator by rotating
Publisher: Informa UK Limited
Date: 02-07-2020
Fabrication and Characterisation of Nano-Additive Reinforced Polymeric Composites
Publisher: Springer Singapore
Date: 04-09-2019
CNT-based nanogun triggered by an electric field
Publisher: Elsevier BV
Date: 09-2023
Structure dependent elastic properties of supergraphene
Publisher: Springer Science and Business Media LLC
Date: 08-04-2016
Giant energy absorption capacity of graphene-based carbon honeycombs
Publisher: Elsevier BV
Date: 07-2017
Investigation on crack propagation in single crystal Ag with temperature dependence
Publisher: Springer Science and Business Media LLC
Date: 16-11-2015
DOI: 10.1557/JMR.2015.325
Strain engineering for thermal conductivity of diamond nanothread forests
Publisher: IOP Publishing
Date: 19-12-2019
Facile fabrication of large 3D graphene filler modified epoxy composites with improved thermal conduction and tribological performance
Publisher: Elsevier BV
Date: 11-2018
Nanoscale continuous directional motion driven by a cyclic thermal field
Publisher: ASME International
Date: 24-08-2021
DOI: 10.1115/1.4052152
Abstract: Directional motion plays a crucial role in various mechanical systems. Although mechanisms for nanoscale directional motion have been widely used in many aspects of nanotechnology, it remains a great challenge to generate continuous and controllable motion at the nanoscale. Herein, we propose a nanoscale continuous directional motion in cyclic thermal fields by using a double-walled system which consists of an outer BN/C heterojunction nanotube and a concentric inner carbon nanotube (CNT). By manipulating the heating regions of the outer BN/C heterojunction tube, the continuous motion of the inner CNT can be realized with ease. The inner CNT demonstrates three distinct movements due to the joint actions of the asymmetric thermal gradient forces and interlayer attraction forces caused by the presence of the outer BN/C heterojunction nanotube. The mechanism revealed in the present study may be useful in designing novel devices for energy conversion and directional transportation.
Enhanced thermal buckling resistance of folded graphene reinforced nanocomposites with negative thermal expansion: From atomistic study to continuum mechanics modelling
Publisher: Elsevier BV
Date: 2022
Buckling of double-walled carbon nanotubes modeled by solid shell elements
Publisher: AIP Publishing
Date: 06-2006
DOI: 10.1063/1.2202108
Abstract: A solid shell element model is proposed for the elastic bifurcation buckling analysis of double-walled carbon nanotubes (DWCNTs) under axial compression. The solid shell element allows for the effect of transverse shear deformation which becomes significant in a stocky DWCNT with relatively small radius-to-thickness ratio. The van der Waals (vdW) interaction between the adjacent walls is simulated by linear springs. Using this solid shell element model, the critical buckling strains of DWCNTs with various boundary conditions are obtained and compared with molecular dynamics results and those obtained by other existing shell and beam models. The results obtained show that the solid shell element is able to model DWCNTs rather well, with the appropriate choice of Young’s modulus, tube thickness, and spring constant for modeling the vdW forces.
Graphene helicoid as novel nanospring
Publisher: Elsevier BV
Date: 08-2017
From graphene to graphene ribbons: atomically precise cutting via hydrogenation pseudo-crack
Publisher: IOP Publishing
Date: 20-07-2020
Vibrational characteristics of functionally graded graphene origami-enabled auxetic metamaterial beams based on machine learning assisted models
Publisher: Elsevier BV
Date: 11-2022
Interfacial Thermal Conductance and Thermal Rectification of Hexagonal BCnN/Graphene In-Plane Heterojunctions
Publisher: American Chemical Society (ACS)
Date: 11-09-2018
A theoretical evaluation of the temperature and strain-rate dependent fracture strength of tilt grain boundaries in graphene
Publisher: Elsevier BV
Date: 2013
Mechanical properties of bilayer graphene sheets coupled by sp3 bonding
Publisher: Elsevier BV
Date: 11-2011
Mechanical properties of graphene: Effects of layer number, temperature and isotope
Publisher: Elsevier BV
Date: 04-2013
Nonlinear bending of elastically restrained functionally graded graphene nanoplatelet reinforced beams with an open edge crack
Publisher: Elsevier BV
Date: 11-2020
Adsorption and Conformational Evolution of Alpha-Helical BSA Segments on Graphene: A Molecular Dynamics Study
Publisher: World Scientific Pub Co Pte Lt
Date: 03-2016
DOI: 10.1142/S1758825116500216
Abstract: Molecular dynamics (MD) simulations are performed to investigate the adsorption mechanics and conformational dynamics of single and multiple bovine serum albumin (BSA) peptide segments on single-layer graphene through analysis of parameters such as the root-mean-square displacements, number of hydrogen bonds, helical content, interaction energies, and motions of mass center of the peptides. It is found that for the single segment system, destabilization of the helical structures in the form of the reduction in hydrogen bond numbers and [Formula: see text]-helical content of the peptides occurred due to the strong interactions between BSA peptides and graphene. Similar destabilizations of the in idual segments in the multi-segment system can occur as well, albeit with greater complexity and in a lesser degree due to the inter-segment interactions. Alleviation of decreases in the total helical content in the multi-segment system indicates protective capabilities of segment–segment interactions, which weaken their interactions with graphene. Diffusive motion upon adsorption of the segment(s) onto graphene is found to be highly confined, and the distance traversed by each segment in the multi-segment system was more significant than that in the single segment system, similarly attributable to reductions in their interactions with graphene due to inter-segment interactions.
Local strain field engineering on interfacial thermal resistance of graphene nanoribbon
Publisher: AIP Publishing
Date: 08-01-2018
DOI: 10.1063/1.5016985
Abstract: Strain engineering shows distinct advantages in thermal management by tuning thermal resistance in a wide range. Till now, most of the relative studies were concentrated in uniform deformation, wherein the effects of the localized strain field are rarely exploited. Herein, by using non-equilibrium molecular dynamics simulations, we explore the local strain field engineering effects on the interfacial thermal resistance (ITR) of graphene nanoribbons (GNRs). The model of GNRs employed in this work contains extended drag threads, which are used to create a local strain field. Our simulation results show that the ITR has a quasi-linear relationship with the local tensile strain. GNRs are very sensitive to the local strain field in terms of ITR with a maximum enhancement factor of ∼1.5 at the strain of 10%. The ITR is found to depend linearly on the local strain. This phenomenon is thoroughly explained by micro-structure deformation, heat flux scattering, and phonon density of state overlapping. Our findings here offer a simple yet useful tool in modulating the thermal properties of graphene and other two-dimensional materials by using local strain engineering.
Effect of chirality on buckling behavior of single-walled carbon nanotubes
Publisher: AIP Publishing
Date: 10-2006
DOI: 10.1063/1.2355433
Abstract: In this paper, molecular dynamics simulations (MDS) are performed on single-walled carbon nanotubes (SWCNTs) in order to study the effects of chirality on their buckling behavior under axial compression. In the MDS, the Tersoff-Brenner potential is used to describe the interaction of carbon atoms in the SWCNTs. The sensitivity of the buckling strains and buckling modes with respect to the chirality of SWCNT is investigated by modeling SWCNTs with different chiral angles, varying from 0° to 30°, but keeping the length-to-diameter ratio constant. The carbon nanotubes are also analyzed using a continuum cylindrical shell model based on the theory of nonlocal elasticity so as to assess its validity in predicting the buckling strains when compared with the results that are obtained by MDS. The differences between the buckling strains at the continuum scale and that at the nanoscale are also studied. The present analysis and results are helpful in understanding the buckling behaviors of axially compressed carbon nanotubes. This knowledge is important for the application of carbon nanotubes as building blocks of nanomechanical devices.
Thermal rectification of graphene on substrates with inhomogeneous stiffness
Publisher: Elsevier BV
Date: 12-2019
Efficient selection methods for black phosphorene nanoribbons
Publisher: Royal Society of Chemistry (RSC)
Date: 2018
DOI: 10.1039/C7NR08311D
Abstract: Anisotropic bending stiffness of black phosphorene enables it easily to be folded, wrapped or scrolled along the armchair direction for efficient selection.
A multidomain Differential Quadrature approach to plane elastic problems with material discontinuity
Publisher: Elsevier BV
Date: 02-2005
A molecular dynamics investigation on thermal conductivity of graphynes
Publisher: Elsevier BV
Date: 12-2012
CNT-motor driven by competition between thermal fluctuation and REF
Publisher: Elsevier BV
Date: 07-2022
A molecular dynamics study on thermal and mechanical properties of graphene–paraffin nanocomposites
Publisher: Royal Society of Chemistry (RSC)
Date: 2015
DOI: 10.1039/C5RA12028D
Abstract: Hydrogenation enhances thermal transport across graphene–paraffin interfaces, but it deteriorates the Young’s modulus and tensile strength of the composites.
Mechanical properties of graphene-reinforced aluminium composite with modified substrate surface: A molecular dynamics study
Publisher: IOP Publishing
Date: 02-12-2021
Abstract: Due to its extraordinary properties, graphene has been widely used as reinforcing nanofillers to enhance the mechanical properties of polymer- or metal-based composites. However, the weak interfacial interaction between the matrix and graphene is still a major bottleneck that considerably hinders its reinforcing effectiveness and efficiency. This study presents an atomistic study via molecular dynamics simulation on a chemical modification strategy where the aluminium (Al) substrate is modified with Al 2 O 3 (with or without covalent bonds formed between Al 2 O 3 and graphene) or Al 4 C 3 to achieve significantly improved interfacial shear strength and overall mechanical properties of graphene-reinforced aluminium (Al/Gr) composites. Numerical results show that this strategy works very well and among the three cases considered, modifying Al substrate by Al 2 O 3 without covalent bonds formed at the interface between Al 2 O 3 and graphene produces the strongest interfacial interaction and the best mechanical properties. In the presence of covalent bonds, however, the reinforcing effect is adversely affected due to the sp 2 –sp 3 bond transformation which partially degrades graphene. The present work provides, for the first time, valuable insight into the role of substrate surface modification on the mechanical performance of Al/Gr nanocomposites.
Thermal conductivity of penta-graphene: The role of chemical functionalization
Publisher: Elsevier BV
Date: 09-2017
Molecular dynamics study of thermal transport properties across covalently bonded graphite-nanodiamond interfaces
Publisher: Elsevier BV
Date: 09-2023
Mechanical behaviour of kirigami graphene under shear loading
Publisher: Elsevier BV
Date: 02-2020
Aeroelastic analyses of functionally graded aluminium composite plates reinforced with graphene nanoplatelets under fluid-structural interaction
Publisher: Elsevier BV
Date: 05-2023
Thermal conductivity of a h-BCN monolayer
Publisher: Royal Society of Chemistry (RSC)
Date: 2017
DOI: 10.1039/C7CP04982J
Abstract: The thermal conductivity of a hexagonal graphene-like boron–carbon–nitrogen (h-BCN) monolayer, a new two-dimensional (2D) material, has been investigated.
Assessment of continuum mechanics models in predicting buckling strains of single-walled carbon nanotubes
Publisher: IOP Publishing
Date: 02-09-2009
DOI: 10.1088/0957-4484/20/39/395707
Abstract: This paper presents an assessment of continuum mechanics (beam and cylindrical shell) models in the prediction of critical buckling strains of axially loaded single-walled carbon nanotubes (SWCNTs). Molecular dynamics (MD) simulation results for SWCNTs with various aspect (length-to-diameter) ratios and diameters will be used as the reference solutions for this assessment exercise. From MD simulations, two distinct buckling modes are observed, i.e. the shell-type buckling mode, when the aspect ratios are small, and the beam-type mode, when the aspect ratios are large. For moderate aspect ratios, the SWCNTs buckle in a mixed beam-shell mode. Therefore one chooses either the beam or the shell model depending on the aspect ratio of the carbon nanotubes (CNTs). It will be shown herein that for SWCNTs with long aspect ratios, the local Euler beam results are comparable to MD simulation results carried out at room temperature. However, when the SWCNTs have moderate aspect ratios, it is necessary to use the more refined nonlocal beam theory or the Timoshenko beam model for a better prediction of the critical strain. For short SWCNTs with large diameters, the nonlocal shell model with the appropriate small length scale parameter can provide critical strains that are in good agreement with MD results. However, for short SWCNTs with small diameters, more work has to be done to refine the nonlocal cylindrical shell model for better prediction of critical strains.
Machine learning assisted prediction of mechanical properties of graphene/aluminium nanocomposite based on molecular dynamics simulation
Publisher: Elsevier BV
Date: 2022
Torsional responses of double-walled carbon nanotubes via molecular dynamics simulations
Publisher: IOP Publishing
Date: 13-10-2008
Buckling of carbon nanotubes: A literature survey
Publisher: American Scientific Publishers
Date: 12-2007
DOI: 10.1166/JNN.2007.924
Abstract: This survey paper comprises 5 sections. In Section 1, the reader is introduced to the world of carbon nanotubes where their structural form and properties are highlighted. Section 2 presents the various buckling behaviors exhibited by carbon nanotubes that are discovered by carbon nanotube researchers. The main factors, such as dimensions, boundary conditions, temperature, strain rate and chirality, influencing the buckling behaviors are discussed in Section 3. Section 4 presents the continuum models, atomistic simulations and experimental techniques in studying the buckling phenomena of carbon nanotubes. A summary as well as recommendations for future research are given in Section 5. Finally a large body of papers, over 200, is given in the reference section. It is hoped that this survey paper will provide the foundation knowledge on carbon nanotube buckling and inspire researchers to advance the modeling, simulation and design of carbon nanotubes for practical applications.
Calibration of nonlocal scaling effect parameter for free vibration of carbon nanotubes by molecular dynamics
Publisher: AIP Publishing
Date: 15-01-2007
DOI: 10.1063/1.2423140
Abstract: In this paper, the small scaling parameter e0 of the nonlocal Timoshenko beam theory is calibrated for the free vibration problem of single-walled carbon nanotubes (SWCNTs). The calibration exercise is performed by using vibration frequencies generated from molecular dynamics simulations at room temperature. It was found that the calibrated values of e0 are rather different from published values of e0. Instead of a constant value, the calibrated e0 values vary with respect to length-to-diameter ratios, mode shapes, and boundary conditions of the SWCNTs. In addition, the physical meaning of the scaling parameter is explored. The results show that scaling parameter assists in converting the kinetic energy to the strain energy, thus enabling the kinetic energy to be equal to the strain energy. The calibrated e0 presented herein should be useful for researchers who are using the nonlocal beam theories for analysis of micro and nano beams/rods/tubes.
Interfacial thermal conductance in multilayer graphene/phosphorene heterostructure
Publisher: IOP Publishing
Date: 20-10-2016
A molecular dynamics investigation on mechanical properties of hydrogenated graphynes
Publisher: AIP Publishing
Date: 16-08-2013
DOI: 10.1063/1.4818623
Abstract: Graphyne, a new type of carbon allotropes, has attracted considerable attention in recent years. Using molecular dynamics simulations, we investigate the mechanical properties of four different graphynes (α-, β-, γ-, and 6,6,12-graphynes) functionalized with hydrogen. The simulations results show that hydrogenation can greatly deteriorate the mechanical properties of the graphynes. For the different graphynes with 100% H-coverage, the reduction in fracture stress depends on the percentage of acetylenic linkages in the graphyne structures: The more the acetylenic linkages, the larger the reduction. For the same graphyne, the reduction in fracture stress depends on the hydrogenation location, distribution, and coverage. Hydrogenation on the acetylenic linkages causes a larger reduction in fracture stress than that on the hexagonal rings. A line hydrogenation perpendicular to the tensile direction leads to a larger reduction in fracture stress than that when the line hydrogenation is parallel to the tensile direction. For random hydrogenation, the fracture stress and Young's modulus decrease rapidly at low H-coverage (& %), and then level off with increasing coverage. The reduction in the mechanical properties due to hydrogenation is found to be related to the formation of weakened out-of-plane C-C bonds, which leads to earlier breaking of those bonds and subsequent fracture of the graphynes. The present study not only offers an in-depth understanding in the mechanical properties of hydrogenated graphynes and their fracture mechanisms but it also presents an important database for the design and practical applications of hydrogenated graphynes.
A nonlocal Fourier's law and its application to the heat conduction of one-dimensional and two-dimensional thermal lattices
Publisher: Elsevier BV
Date: 06-2016
A molecular dynamics study of the mechanical properties of h-BCN monolayer using a modified Tersoff interatomic potential
Publisher: Elsevier BV
Date: 08-2019
An analytical molecular mechanics model for elastic properties of graphyne-n
Publisher: ASME International
Date: 09-2015
DOI: 10.1115/1.4030502
Abstract: Graphynes, a new family of carbon allotropes, exhibit superior mechanical properties depending on their atomic structures and have been proposed as a promising building materials for nanodevices. Accurate modeling and clearer understanding of their mechanical properties are essential to the future applications of graphynes. In this paper, an analytical molecular mechanics model is proposed for relating the elastic properties of graphynes to their atomic structures directly. The closed-form expressions for the in-plane stiffness and Poisson's ratio of graphyne-n are obtained for small strains. It is shown that the in-plane stiffness is a decreasing function whereas Poisson's ratio is an increasing function of the number of acetylenic linkages between two adjacent hexagons in graphyne-n. The present analytical results enable direct linkages between mechanical properties and lattice structures of graphynes thereby, providing useful guidelines in designing graphyne configurations to suit their potential applications. Based on an effective bond density analysis, a scaling law is also established for the in-plane stiffness of graphyne-n which may have implications for their other mechanical properties.
Tailoring the resonance of bilayer graphene sheets by interlayer sp 3 bonds
Publisher: American Chemical Society (ACS)
Date: 20-12-2014
DOI: 10.1021/JP4109442
Significantly improved interfacial shear strength in graphene/copper nanocomposite via wrinkles and functionalization: A molecular dynamics study
Publisher: Elsevier BV
Date: 04-2021
Mechanical properties of graphynes under tension: A molecular dynamics study
Publisher: AIP Publishing
Date: 20-08-2012
DOI: 10.1063/1.4747719
Temperature-induced unfolding of scrolled graphene and folded graphene
Publisher: AIP Publishing
Date: 27-05-2014
DOI: 10.1063/1.4879295
Abstract: Different morphologies of graphene can provide a great potential for applications of graphene-based nano-devices and functional nano-materials. Using molecular dynamic simulations, we show that by altering the temperature, one can induce unfolding of short (length less than ∼50 nm) scrolled or folded graphene to a planar state. The mechanism of these phenomena is that temperature modifies the stability of these unclosed structures. We show in particular that morphology transformation of graphene is not explained by the change of the potential energy of the system, but rather it can be explained by a free energy analysis based on thermal dynamics.
Folded graphene reinforced nanocomposites with superior strength and toughness: A molecular dynamics study
Publisher: Elsevier BV
Date: 09-2022
Buckling of carbon nanotubes at high temperatures
Publisher: IOP Publishing
Date: 06-05-2009
DOI: 10.1088/0957-4484/20/21/215702
Abstract: Presented herein is an investigation into the buckling behavior of single-walled carbon nanotubes (SWCNT) subjected to axial compression and torsion at high temperatures. This study is carried out by performing molecular dynamics (MD) simulations at both room temperature and extremely high temperatures. It is observed that the SWCNT becomes more susceptible to buckling in a higher temperature environment, especially when the SWCNT is subject to axial compression. The high thermal energy enhances the vibration of carbon atoms in the SWCNT significantly, which leads to bond breaking and the formation of sp(3) bonds as well as Stone-Wales (SW) defects in the postbuckling stage.
An intrinsic energy conversion mechanism via telescopic extension and retraction of concentric carbon nanotubes
Publisher: Royal Society of Chemistry (RSC)
Date: 2018
DOI: 10.1039/C7NR07971K
Abstract: The figure illustrates the spontaneous telescopic motions of a half-extruded (17, 17)/(15, 11) DWCNT at 300 K and 360 K. The Spontaneous telescopic motions reveal that MWCNTs are in essence natural linear motors.
Buckling analysis of micro- and nano-rods/tubes based on nonlocal Timoshenko beam theory
Publisher: IOP Publishing
Date: 17-08-2006
A molecular dynamics simulation study on thermal conductivity of functionalized bilayer graphene sheet
Publisher: Elsevier BV
Date: 02-2015
Some Aspects of Thermal Transport across the Interface between Graphene and Epoxy in Nanocomposites
Publisher: American Chemical Society (ACS)
Date: 17-03-2016
Abstract: Owing to the superior thermal properties of graphene, graphene-reinforced polymer nanocomposites hold great potential as the thermal interface materials (TIMs) dissipating heat for electronic packages. However, this application is greatly hindered by the high thermal resistance at the interface between graphene and polymer. In this paper, some important aspects of the improvement of the thermal transport across the interface between graphene and epoxy in graphene-epoxy nanocomposites, including the effectiveness of covalent and noncovalent functionalization, isotope doping, and acetylenic linkage in graphene are systematically investigated using molecular dynamics (MD) simulations. The simulation results show that the covalent and noncovalent functionalization techniques could considerably reduce the graphene-epoxy interfacial thermal resistance in the nanocomposites. Among different covalent functional groups, butyl is more effective than carboxyl and hydroxyl in reducing the interfacial thermal resistance. Different noncovalent functional molecules, including 1-pyrenebutyl, 1-pyrenebutyric acid, and 1-pyrenebutylamine, yield a similar amount of reductions. Moreover, it is found that the graphene-epoxy interfacial thermal resistance is insensitive to the carbon isotope doping in graphene, while it can be reduced moderately by replacing the sp(2) bonds in graphene with acetylenic linkages.
Complex differential quadrature method for two-dimensional potential and plane elastic problems
Publisher: Informa UK Limited
Date: 2007
Molecular Dynamics Simulation and Continuum Shell Model for Buckling Analysis of Carbon Nanotubes
Publisher: Springer International Publishing
Date: 16-10-2014
Bending, buckling, and vibration of micro/nanobeams by hybrid nonlocal beam model
Publisher: American Society of Civil Engineers (ASCE)
Date: 05-2010
Crease-induced targeted cutting and folding of graphene origami
Publisher: Elsevier BV
Date: 09-2020
Vibration of nonlocal Timoshenko beams
Publisher: IOP Publishing
Date: 31-01-2007
Bending behavior of double-walled carbon nanotubes with sp3 interwall bonds
Publisher: AIP Publishing
Date: 15-04-2011
DOI: 10.1063/1.3569593
Abstract: The bending behavior of double-walled carbon nanotubes (DWCNTs) with sp3 interwall bonding is investigated by using molecular dynamics simulations. The presence of sp3 interwall bonding is shown to have a significant influence on the bending properties of DWCNTs and the effects are strongly dependent on the sp3 distribution density as well as temperature and geometry of DWCNTs. The adverse initial perturbation dominates at a low distribution density and thereby making the DWCNTs more susceptible to bending instability. However, the stiffening effect of sp3 interwall bonding is triggered after a sufficiently large distribution density is reached and one can expect the bending rigidity of the DWCNTs to improve substantially thereafter with increasing distribution density.
Nonlinear Dynamic Response of FG Graphene Platelets Reinforced Composite Beam with Edge Cracks in Thermal Environment
Publisher: World Scientific Pub Co Pte Lt
Date: 05-10-2020
DOI: 10.1142/S0219455420430051
Abstract: This paper presents a numerical investigation on the nonlinear dynamic response of multilayer functionally graded graphene platelets reinforced composite (FG-GPLRC) beam with open edge cracks in thermal environment. It is assumed that graphene platelets (GPLs) in each GPLRC layer are uniformly distributed and randomly oriented with its concentration varying layer-wise along the thickness direction. The effective material properties of each GPLRC layer are predicted by Halpin-Tsai micromechanics-based model. Finite element method is employed to calculate the dynamic response of the cracked FG-GPLRC beam. It is found that the maximum dynamic deformation of the cracked FG-GPLRC beam under dynamic loading is quite sensitive to the crack location and grows with an increase in the crack depth ratio (CDR) and temperature rise. The influences of GPL distribution, concentration, geometry as well as the boundary conditions on the dynamic response characteristics of cracked FG-X-GPLRC beams are also investigated comprehensively.
Formation of carbon nanoscrolls from graphene nanoribbons: A molecular dynamics study
Publisher: Elsevier BV
Date: 2015
Improving interfacial shear strength in graphene reinforced copper nanocomposites
Publisher: Avestia Publishing
Date: 10-2020
Recent progress in the development of thermal interface materials: a review
Publisher: Royal Society of Chemistry (RSC)
Date: 2021
DOI: 10.1039/D0CP05514J
Abstract: Recent progress in the development of thermal interface materials.
Remarkable enhancement in failure stress and strain of penta-graphene via chemical functionalization
Publisher: Springer Science and Business Media LLC
Date: 03-06-2017
Structure-mediated thermal transport of monolayer graphene allotropes nanoribbons
Publisher: Elsevier BV
Date: 10-2014
Mechanical properties of kirigami phosphorene via molecular dynamics simulation
Publisher: Elsevier BV
Date: 10-2020
Improving interfacial shear strength between graphene sheets by strain-induced wrinkles
Publisher: Elsevier BV
Date: 10-2020
A molecular dynamics investigation of the torsional responses of defective single-walled carbon nanotubes
Publisher: Elsevier BV
Date: 11-2010
Mechanical properties of graphynes under shearing and bending
Publisher: AIP Publishing
Date: 28-05-2016
DOI: 10.1063/1.4952584
Abstract: Graphynes are the allotrope of graphene. In this work, extensive molecular dynamics simulations are performed on four different graphynes (α-, β-, γ-, and 6,6,12-graphynes) to explore their mechanical properties (shear modulus, shear strength, and bending rigidity) under shearing and bending. While the shearing properties are anisotropic, the bending rigidity is almost independent of the chirality of graphynes. We also find that the shear modulus and shear fracture strength of graphynes decrease with increasing temperature. The effect of the percentage of the acetylenic linkages on the shear mechanical properties and bending rigidity is investigated. It is shown that the fracture shear strengths and bending rigidities of the four types of graphynes decrease, while the fracture shear strain increases, with increasing percentages of the acetylenic linkages. Significant wrinkling is observed in graphyne under shear strain. The influence of the temperatures and percentages of the acetylenic linkages on the ratio of litude-to-wavelength in the wrinkles are examined.
Timoshenko beam model for vibration analysis of multi-walled carbon nanotubes
Publisher: Elsevier BV
Date: 07-2006
Temperature and defect effects on the mechanical properties of pentadiamond
Publisher: Elsevier BV
Date: 10-2021
Polyaspartic polyurea/graphene nanocomposites for multifunctionality: Self-healing, mechanical resilience, electrical and thermal conductivities, and resistance to corrosion and impact
Publisher: Elsevier BV
Date: 08-2023
Buckling of multiwalled carbon nanotubes using Timoshenko beam theory
Publisher: Springer Science and Business Media LLC
Date: 04-2006
Large diffusion anisotropy and orientation sorting of phosphorene nanoflakes under a temperature gradient
Publisher: Royal Society of Chemistry (RSC)
Date: 2018
DOI: 10.1039/C7NR07226K
Abstract: We perform molecular dynamics simulations to investigate the motion of phosphorene nanoflakes on a large graphene substrate under a thermal gradient.
Mechanical properties and buckling behaviors of condensed double-walled carbon nanotubes
Publisher: American Scientific Publishers
Date: 08-2009
Abstract: Molecular dynamics (MD) simulations are performed on condensed double-walled carbon nanotubes (CDWCNTs) to investigate the effects of compressed interwall spacings on their mechanical properties, in particular their buckling behavior under axial compression, torsion and bending. In CDWCNTs, the inner and outer nanotubes have diameters that are closer to each other than the nanotubes of conventional double-walled carbon nanotubes (DWCNTs). This leads to a smaller interwall spacing. The mechanical properties of the CDWCNTs, such as Young's modulus, interwall shear modulus, and the buckling strain under axial compression, torsion and bending are found to be greatly enhanced when compared with those of conventional DWCNTs. The enhancement is found to be inversely proportional to the interwall spacing.
Position effects of the graphene-origami actuators on the rotation of a CNT nanomotor
Publisher: Royal Society of Chemistry (RSC)
Date: 2021
DOI: 10.1039/D1CP01950C
Abstract: We proposed a carbon nanotube-based nanomotor model with adjustable drivers made of graphene origami. The rotor's rotation can easily be controlled by the positions of the drivers.
Buckling of defective carbon nanotubes
Publisher: AIP Publishing
Date: 12-2009
DOI: 10.1063/1.3261760
Abstract: Presented herein is an investigation into the buckling behavior of single-walled carbon nanotubes (SWCNTs) with defects via molecular dynamics (MD) simulations. Various kinds of defects including point defects (monovacancy, bivacancies, and line) and topological defect such as Stone–Wales (SW) are considered. The MD simulations performed on the SWCNTs are based on the reactive empirical bond-order and Lennard-Jones potentials for the bonded and nonbonded interactions, respectively. Different temperatures were considered to explore the thermal effect on the buckling behaviors of defective SWCNTs. It is observed that initial defects in the SWCNTs reduce their buckling capacities. The degree of reduction depends on the type of defects, chirality, and temperature. Point defects cause a greater reduction in buckling loads than SW defect. The degradation of the buckling resistance of carbon nanotubes is greater for zigzag CNTs at lower temperatures. It is also observed that reconstruction of defective SWCNTs can be realized either in a higher thermal environment or with a larger compressive force.
Efficiency of CNT-based rotation transmission nanosystem in water
Publisher: IOP Publishing
Date: 23-03-2021
Abstract: Carbon nanotubes (CNTs) have been widely used as the motor and rotor in a rotational transmission nanosystem (RTnS), whose function is to transfer the input rotational frequency of the motor into the output frequency of the rotor through motor-rotor interactions. A wide range of techniques has been explored to achieve a CNT-based RTnS with a stable and adjustable transmission. In this work, a CNT-based rotor is partly immersed into a water box and the associated water-rotor interaction leads to effective manipulation of the transmission efficiency of RTnS. Molecular dynamics simulations are performed on this new RTnS to investigate the dynamic response of the rotor and the local flow field near the water-rotor interface. Various parameters, including ambient temperature, tubes’ radii, and volume fractions of water in the box ( V f ) are examined for their effects on the rotational transmission efficiency. This study offers useful guidelines for the design of stable RTnS with controllable transmission efficiency.
Genetic programming-assisted micromechanical models of graphene origami-enabled metal metamaterials
Publisher: Elsevier BV
Date: 04-2022
Failure mechanism of graphene kirigami under nanoindentation
Publisher: IOP Publishing
Date: 24-06-2022
Abstract: Though graphene is the strongest material in nature, its intrinsic brittleness hinders its applications where flexibility is the key figure of merits. In this work, we report the enhanced flexibility of graphene under nanoindentation by using kirigami technique. Based on molecular dynamics simulations, we find that graphene kirigami designed at the optimal cut parameter can sustain more than 45% larger out-of-plane deformation than its pristine counterpart while the maximum impact load is reduced by 20% due to the flexible cut edges. This trade-off between flexibility and strength in a graphene kirigami can be overcome by adding a pristine graphene as a supporting substrate. This double-layer structure consisting of one graphene kirigami and one pristine graphene can stand the maximum impact load three times larger than the single-layer graphene kirigami but its maximum indentation depth is merely 8% smaller. Our simulation results provide useful insights into the failure mechanism of the graphene kirigami under nanoindentation and useful guidelines to enhancing the flexibility of graphene for its applications as protection materials.
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