Special Issue "Graphene Mechanics (Volume II)"

A special issue of Crystals (ISSN 2073-4352). This special issue belongs to the section "Inorganic Crystalline Materials".

Deadline for manuscript submissions: closed (20 September 2021) | Viewed by 4973

Special Issue Editors

Dr. Qing Peng
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Guest Editor
Physics Department, King Fahd University of Petroleum and Minerals, Dhahran 31261, Saudi Arabia
Interests: multiscale modeling (algorithm and applications); nonlinear mechanics of nanomaterials and low-dimensional (2D) materials; radiation damage, mechanics of nuclear materials; mechanics of energetic materials; ferroelectrics
Special Issues, Collections and Topics in MDPI journals
Prof. Dr. Timon Rabczuk
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Guest Editor
Faculty of Civil Engineering, Bauhaus University Weimar, Marienstrasse 15, 99423 Weimar, Germany
Interests: 2D materials; DFT/MD simulations; machine learning based potentials; batteries; electrode/anode materials; mechanical/thermal/electronic properties
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

As a monatomic layer of carbon atoms in a honeycomb lattice, graphene possesses extraordinary mechanical properties in addition to other amazing properties. The mechanical properties are of extreme importance for several potential applications, including the tailoring of other properties using strain engineering. In this Special Issue, we will focus on the cutting-edge studies of graphene mechanics from both theoretical and experimental investigations. In particular, this collection covers current areas of research that are concerned with the effect of production method and/or the presence of defects upon the mechanical integrity of graphene, the work related to the effect of graphene deformation upon its electronic properties and the possibility of employing strained graphene in future electronic applications, as well as reviews of the experimental and theoretical results, to date, on mechanical loading of freely suspended or fully supported graphene.

The Special Issue on graphene mechanics aims to provide a unique and international forum covering a broad range of findings involving mechanical properties, mechanical loading, and engineering, and applications. Scientists working from various disciplines are invited to contribute to this cause.

The topics summarized under the keywords broadly cover examples of the greater number of subtopics in mind. The volume is especially open for any innovative contributions involving mechanics aspects of the topics and/or subtopics.

Prof. Qing Peng
Prof. Dr. Timon Rabczuk
Guest Editors

Manuscript Submission Information

Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. All submissions that pass pre-check are peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as short communications are invited. For planned papers, a title and short abstract (about 100 words) can be sent to the Editorial Office for announcement on this website.

Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Crystals is an international peer-reviewed open access monthly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 2000 CHF (Swiss Francs). Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.

Keywords

  • graphene
  • mechanical properties
  • theoretical and experimental

Related Special Issue

Published Papers (6 papers)

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Research

Article
Mechanical Properties and Buckling of Kagome Graphene under Tension: A Molecular Dynamics Study
Crystals 2022, 12(2), 292; https://doi.org/10.3390/cryst12020292 - 19 Feb 2022
Viewed by 548
Abstract
Kagome graphene is a carbon allotrope similar to graphene, with a single-atom thickness and a co-planar atomic structure. Despite interesting electronic properties, its mechanical behavior is still elusive. We have investigated the tensile properties of Kagome graphene under various strain rates and finite [...] Read more.
Kagome graphene is a carbon allotrope similar to graphene, with a single-atom thickness and a co-planar atomic structure. Despite interesting electronic properties, its mechanical behavior is still elusive. We have investigated the tensile properties of Kagome graphene under various strain rates and finite temperatures using molecular dynamics simulations. The Young’s modulus, ultimate tensile strength, fracture strain, and fracture toughness of the unsupported bulk material were measured as 96 GPa, 43 GPa, 0.05, and 1.9 J m−3, respectively, at room temperature and a strain rate of 109 s−1. Two deformation-stages were observed under tensile loading: normal and wrinkled. Initially, the Kagome graphene system stays in a co-planar structure without wrinkling until the tensile strain reaches 0.04, where it starts to wrinkle, unlike graphene. The wrinkle wavelength and magnitude suggest a very low bending rigidity, and wrinkle formation does not follow a rate predicted by continuum mechanics. Furthermore, the fracture mechanism of wrinkled Kagome graphene is briefly discussed. Full article
(This article belongs to the Special Issue Graphene Mechanics (Volume II))
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Article
Theoretical Prediction of CHn Crystal Structures under High Pressures
Crystals 2021, 11(12), 1499; https://doi.org/10.3390/cryst11121499 - 02 Dec 2021
Viewed by 389
Abstract
CHn is the precursor unit for graphene synthesis. We have theoretically predicated a series of CHn structures with n = 1, 2, 4, 6, 8, 10, and 12 at elevated pressures (ambient pressure, 50, 100, 200, 300, 350, and 400 GPa) [...] Read more.
CHn is the precursor unit for graphene synthesis. We have theoretically predicated a series of CHn structures with n = 1, 2, 4, 6, 8, 10, and 12 at elevated pressures (ambient pressure, 50, 100, 200, 300, 350, and 400 GPa) using evolutionary algorithms. The predicted CH and CH2 structures are graphane-type and polyethylene over the whole considered pressure range, respectively. The molecular crystalline methane is predicted for the stoichiometry of CH4. The combination of methane and H2 for CH6, CH8, CH10, and CH12 up to 300 GPa are obtained. At 400 GPa, the mixture of polymer and H2 for CH6, CH10, and CH12 comes into play. From the computed enthalpy, higher pressure and more hydrogen concentration contributed to the decomposition (to carbon and H2) of CHn systems. The total density of states for these CHn structures show that only the CH12 phase is metallic above 300 GPa. The rotational properties are traced in H2 and the CHn structures. The CH4 rotation is more sensitive to the pressure. The H2 units are nearly freely rotational. Other structures of CHn, including fcc-type and experimentally known structures, are not competitive with the structures predicted by evolutionary algorithms under high pressure region. Our results suggest that the CHn (n > 4) system is a potential candidate for hydrogen storage where H2 could be released by controlling the pressure. Full article
(This article belongs to the Special Issue Graphene Mechanics (Volume II))
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Article
The Crack Angle of 60° Is the Most Vulnerable Crack Front in Graphene According to MD Simulations
Crystals 2021, 11(11), 1355; https://doi.org/10.3390/cryst11111355 - 08 Nov 2021
Cited by 2 | Viewed by 569
Abstract
Graphene is a type of 2D material with unique properties and promising applications. Fracture toughness and the tensile strength of a material with cracks are the most important parameters, as micro-cracks are inevitable in the real world. In this paper, we investigated the [...] Read more.
Graphene is a type of 2D material with unique properties and promising applications. Fracture toughness and the tensile strength of a material with cracks are the most important parameters, as micro-cracks are inevitable in the real world. In this paper, we investigated the mechanical properties of triangular-cracked single-layer graphene via molecular dynamics (MD) simulations. The effect of the crack angle, size, temperature, and strain rate on the Young’s modulus, tensile strength, fracture toughness, and fracture strain were examined. We demonstrated that the most vulnerable triangle crack front angle is about 60°. A monitored increase in the crack angle under constant simulation conditions resulted in an enhancement of the mechanical properties. Minor effects on the mechanical properties were obtained under a constant crack shape, constant crack size, and various system sizes. Moreover, the linear elastic characteristics, including fracture toughness, were found to be remarkably influenced by the strain rate variations. Full article
(This article belongs to the Special Issue Graphene Mechanics (Volume II))
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Article
Atomic Insights into Fracture Characteristics of Twisted Tri-Layer Graphene
Crystals 2021, 11(10), 1202; https://doi.org/10.3390/cryst11101202 - 06 Oct 2021
Cited by 6 | Viewed by 688
Abstract
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 [...] Read more.
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. Full article
(This article belongs to the Special Issue Graphene Mechanics (Volume II))
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Article
Ultrahigh Ballistic Resistance of Twisted Bilayer Graphene
Crystals 2021, 11(2), 206; https://doi.org/10.3390/cryst11020206 - 20 Feb 2021
Cited by 6 | Viewed by 1037
Abstract
Graphene is a good candidate for protective material owing to its extremely high stiffness and high strength-to-weight ratio. However, the impact performance of twisted bilayer graphene is still obscure. Herein we have investigated the ballistic resistance capacity of twisted bilayer graphene compared to [...] Read more.
Graphene is a good candidate for protective material owing to its extremely high stiffness and high strength-to-weight ratio. However, the impact performance of twisted bilayer graphene is still obscure. Herein we have investigated the ballistic resistance capacity of twisted bilayer graphene compared to that of AA-stacked bilayer graphene using molecular dynamic simulations. The energy propagation processes are identical, while the ballistic resistance capacity of the twisted bilayer graphene is almost two times larger than the AA-bilayer graphene. The enhanced capacity of the twisted bilayer graphene is assumed to be caused by the mismatch between the two sheets of graphene, which results in earlier fracture of the first graphene layer and reduces the possibility of penetration. Full article
(This article belongs to the Special Issue Graphene Mechanics (Volume II))
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Article
Performance of SCAN Meta-GGA Functionals on Nonlinear Mechanics of Graphene-Like g-SiC
Crystals 2021, 11(2), 120; https://doi.org/10.3390/cryst11020120 - 27 Jan 2021
Viewed by 704
Abstract
Although meta-generalized-gradient approximations (meta-GGAs) are believed potentially the most accurate among the efficient first-principles calculations, the performance has not been accessed on the nonlinear mechanical properties of two-dimensional nanomaterials. Graphene, like two-dimensional silicon carbide g-SiC, has a wide direct band-gap with applications [...] Read more.
Although meta-generalized-gradient approximations (meta-GGAs) are believed potentially the most accurate among the efficient first-principles calculations, the performance has not been accessed on the nonlinear mechanical properties of two-dimensional nanomaterials. Graphene, like two-dimensional silicon carbide g-SiC, has a wide direct band-gap with applications in high-power electronics and solar energy. Taken g-SiC as a paradigm, we have investigated the performance of meta-GGA functionals on the nonlinear mechanical properties under large strains, both compressive and tensile, along three deformation modes using Strongly Constrained and Appropriately Normed Semilocal Density Functional (SCAN) as an example. A close comparison suggests that the nonlinear mechanics predicted from SCAN are very similar to that of Perdew-Burke-Ernzerhof (PBE) formulated functional, a standard Density Functional Theory (DFT) functional. The improvement from SCAN calculation over PBE calculation is minor, despite the considerable increase of computing demand. This study could be helpful in selection of density functionals in simulations and modeling of mechanics of materials. Full article
(This article belongs to the Special Issue Graphene Mechanics (Volume II))
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