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

Deadline for manuscript submissions: closed (28 February 2023) | Viewed by 13554

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Dr. Qing Peng

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Guest Editor

Institute of Mechanics, Chinese Academy of Sciences, Beijing 100190, China
Interests: multiscale modeling; nanomechanics; damage mechanics; nonlinear mechanics; physical mechanics; AI-mechanics
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 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 methods and/or the presence of defects upon the mechanical integrity of graphene, 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 experimental and theoretical results, to date, on mechanical loading of freely suspended or fully supported graphene.

This 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 in the keywords broadly cover examples of the great number of subtopics in mind. The volume is especially open to any innovative contributions involving mechanics aspects of the topics and/or subtopics.

Dr. Qing Peng
Guest Editor

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Keywords

graphene
mechanical properties
theoretical and experimental

Related Special Issues

Graphene Mechanics in Crystals (22 articles)
Graphene Mechanics (Volume II) in Crystals (6 articles)

Published Papers (11 papers)

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Research

Jump to: Review

10 pages, 2858 KiB

Open AccessArticle

Sodium Intercalation in Nitrogen-Doped Graphene-Based Anode: A First-Principles Study

Henry Ding

and

Xu Zhang

Crystals 2023, 13(7), 1011; https://doi.org/10.3390/cryst13071011 - 25 Jun 2023

Cited by 3 | Viewed by 501

Abstract

Density functional theory (DFT) and Monte Carlo (MC) simulations were performed to study the adsorption and distribution of Na ions on nitrogen-doped graphenes (NGs). DFT simulations revealed that both pyridinic and pyrrolic NGs enhanced Na adsorption even at higher Na concentrations by introducing electron-deficient vacancies. While Na ions tend to cluster on a pristine graphene, they separate when absorbed on pyridinic NGs due to stronger Na adsorption and Na-Na repulsion. Based on DFT energies, MC simulations were performed to study the distribution of Na on a pyridinic NG as a function of the pyridinic defect concentration and Na concentration. The average size of Na clusters decreases with increasing pyridinic defect concentration. The theoretical specific capacity increases monotonically as the pyridinic defect concentration is increased and reaches a maximum value at a concentration of ~7.5%. This theoretical study suggests that the pyridinic NGs hold promise as anode materials for sodium-ion batteries capable of enhancing Na adsorption, preventing Na clustering, and increasing the anode’s specific capacity. Full article

(This article belongs to the Special Issue Graphene Mechanics Volume III)

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14 pages, 4075 KiB

Open AccessArticle

Effects of Crack Formation on the Mechanical Properties of Bilayer Graphene: A Comparative Analysis

and

Crystals 2023, 13(4), 584; https://doi.org/10.3390/cryst13040584 - 29 Mar 2023

Cited by 1 | Viewed by 1287

Abstract

We present a molecular dynamics simulation study on the effects of crack formation on the mechanical properties of bilayer graphene. Bilayer graphene possesses unique electronic properties that can be modified by applying a voltage, making it an attractive material for various applications. We examined how the mechanical properties of bilayer graphene vary under various crack configurations and temperatures, measuring Young’s modulus, fracture toughness, fracture strain, and fracture stress. We compared the effect of crack presence on single and both layers and found the appearance of double peaks in the stress–strain curves in the case of a monolayer crack, indicating a subsequent fracture of the cracked layer and the uncracked layer. We also examined the effect of crack shape, size, and orientation on mechanical properties, including circular, hexagonal, and rectangular cracks along two axes. We found that both circular and hexagonal cracks had a smaller Young’s modulus and toughness than rectangular cracks, and the orientation of the crack had a significant impact on the mechanical properties, with a 2.5-times higher toughness for cracks with a length of 15

Å

. Additionally, we found that Young’s modulus decreases with increasing temperature in bilayer graphene with cracks on both layers. Our findings provide valuable insights into the potential applications of bilayer graphene in the design of advanced nanoscale electronic devices. Full article

(This article belongs to the Special Issue Graphene Mechanics Volume III)

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14 pages, 10651 KiB

Open AccessArticle

Investigation on Micro-Hardness, Surface Roughness and SEM of Nano TiO₂/B₄C/Graphene Reinforced AA 7075 Composites Fabricated by Frictional Stir Processing

Majed Mohammed Hotami

and

Shengyuan Yang

Crystals 2023, 13(3), 522; https://doi.org/10.3390/cryst13030522 - 18 Mar 2023

Cited by 1 | Viewed by 838

Abstract

The current work seeks to discover and choose the proper friction stir processing (FSP) settings for aluminum alloy 7075 surface composites enhanced by adding three unique nanoparticles of titanium dioxide (TiO₂), B₄C, and graphene for superior performance. FSP is the only method that produces higher amounts of particle distribution and nanoscale reinforcing. For the sample fabrication, a special relatively high rotational speed of 2000 rpm and feed rate of 45 mm/min were tested with a suitable range of processing parameters (800–2000 rpm, 25–45 mm/min). To measure the micro-hardness and surface roughness of three different surface nano composites, they were studied under various FSP conditions. The findings showed that surface composites produced at high rotational speeds of 1400 rpm and 45 mm/min decreased surface roughness and granule distributions by 39% and 73%, respectively, and increased surface micro-hardness by 54%. According to the microstructure investigations, good bonding was produced between the AA7075 substrate generated at 1200 rpm and the base metal and friction stir processed specimens at 800 and 2000 rpm. The AA7075/B₄C surface composite produced at 1200 rpm rotating speed had a higher micro-hardness than the other two surface composites. Full article

(This article belongs to the Special Issue Graphene Mechanics Volume III)

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13 pages, 2835 KiB

Open AccessArticle

Mechanical Property and Corrosion Behavior of Powder-Metallurgy-Processed 3D Graphene-Networks-Reinforced Al Matrix Composites

and

Crystals 2023, 13(3), 485; https://doi.org/10.3390/cryst13030485 - 11 Mar 2023

Cited by 1 | Viewed by 905

Abstract

Three-dimensional graphene networks (3DGN) have the potential to be used as a reinforcement for aluminum matrix composites due to their unique wrinkled structure and cost-effectiveness. In this work, the mechanical properties and corrosion resistance of 3DGN in Al matrix were systematically investigated. 3DGN/Al composites with weight ratios of 0, 0.075, 0.150, 0.225, and 0.300 3DGN were prepared by powder metallurgy following by ball mill and spark plasma sintering. Results revealed that the densification of 3DGN/Al composites slightly decreases with the increase of 3DGN content. Increased hardness without loss of ductility was recorded compared to the pure aluminum sample prepared under the same experimental conditions. 3DGN/Al composites exhibit higher corrosion currents density than that of pure aluminum, which shows that the addition of 3DGN reinforcement aggravates the corrosion of aluminum. This study can be used as a reference for future research on the effect of graphene on the various properties of graphene-reinforced aluminum matrix composites. Full article

(This article belongs to the Special Issue Graphene Mechanics Volume III)

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10 pages, 3335 KiB

Open AccessArticle

Two-Dimensional Carbon Networks with a Negative Poisson’s Ratio

and

Crystals 2023, 13(3), 442; https://doi.org/10.3390/cryst13030442 - 03 Mar 2023

Cited by 1 | Viewed by 1071

Abstract

Low-dimensional materials with a negative Poisson’s ratio (NPR) have attracted lots of attention for their potential applications in aerospace, defense, etc. Although graphene and monolayer h-BN have been reported to have NPR behavior under external strains, the mechanism is not clear, and the critical strains of the occurrence of a NPR are relatively larger. Here, we propose that the origination of the NPR phenomena in the 2D honeycomb structures can be explained by the variation of the zigzag chains under strains. Our calculations clarify that a NPR occurs along the armchair-chain direction rather than the zigzag-chain direction in these materials. Furthermore, a series of two-dimensional carbon networks including zigzag chains have demonstrated that there is NPR phenomena in them. In some of the networks, a NPR can be found under a small external strain. Our study not only deepens the understanding of the origin of NPR in honeycomb systems but also offers guidance to design auxetic nanostructures. Full article

(This article belongs to the Special Issue Graphene Mechanics Volume III)

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13 pages, 3457 KiB

Open AccessArticle

Stability and Elasticity of Quasi-Hexagonal Fullerene Monolayer from First-Principles Study

and

Crystals 2023, 13(2), 224; https://doi.org/10.3390/cryst13020224 - 26 Jan 2023

Cited by 5 | Viewed by 1460

Abstract

As a newly synthesized two-dimensional carbon material, the stability study of monolayer fullerene networks or quasi-hexagonal phase fullerenes (qhp-C₆₀) is timely desirable. We have investigated the stabilities of qhp-C₆₀, including thermal, structural, mechanical, and thermodynamic stabilities, as well as the bonding characteristics, ductility, and mechanical properties, via first-principles calculations. The results show that qhp-C₆₀ is energetically, mechanically, and thermodynamically stable. The thermodynamic stability of qhp-C₆₀ at 300 K and 600 K is verified. The bonding characteristics of qhp-C₆₀ are analyzed from the bond length, and it has sp² and sp³ hybridization. The Pugh ratio (B/G) and Poisson’s ratio (v) indicate similar ductility with graphite and graphene. We also found that qhp-C₆₀ has the lowest hardness and the anisotropy of the material. In addition, the electronic characteristics, including electron localization function (ELF), crystal orbital Hamiltonian population (COHP), and density of states (DOS) at different temperatures, are analyzed to verify the thermal stability of the material. Our results might be helpful in the material design of qhp-C₆₀-related applications. Full article

(This article belongs to the Special Issue Graphene Mechanics Volume III)

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14 pages, 15864 KiB

Open AccessArticle

Defective Graphene Effects on Primary Displacement Damage and He Diffusion at a Ni–Graphene Interface: Molecular Dynamics Simulations

and

Crystals 2023, 13(2), 198; https://doi.org/10.3390/cryst13020198 - 22 Jan 2023

Viewed by 980

Abstract

Ni–graphene nanocomposites with high-density interfaces have enormous potential as irradiation-tolerant materials applied in Gen-IV reactors. Nevertheless, the mechanism wherein the intrinsic and/or irradiation-induced defects of graphene affect the irradiation tolerance of the composites remains poorly understood. Here, we investigate the effects of the two types of defective graphene on the displacement damage and He diffusion of the composites, respectively, using atomistic simulations. The introduction of the intrinsic defects of graphene has a significant effect on the Ni lattice structure near the Ni–graphene interface, especially showing that after displacement cascades, the number of defects gradually increases with the increase in graphene-defective size due to the formation and growth of stacking fault tetrahedra. The existence of the irradiation-induced defects of graphene does not diminish the ability of the interface to trap He atoms/clusters and even may be maintained or improved, mainly reflected in the fact that many isolated He atoms and small clusters can gradually migrate toward the interface and the fraction of He within the interface is up to 37.72% after 1 ns. This study provides an important insight into the understanding of the association relationships of defective graphene with the irradiation tolerance of composites. Full article

(This article belongs to the Special Issue Graphene Mechanics Volume III)

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12 pages, 3883 KiB

Open AccessArticle

Interfacial Characteristics of Graphene-Reinforced Iron Composites: A Molecular Dynamics Study

and

Crystals 2023, 13(1), 27; https://doi.org/10.3390/cryst13010027 - 24 Dec 2022

Viewed by 1065

Abstract

Interface has a significant effect on mechanical properties of graphene reinforced metal composites. Taking graphene nanosheet reinforced iron composite (Gr/Fe) as an example, the interfacial characteristics of Gr/Fe (110), (111), (

11 \bar{2}

), and (001) interfaces have been studied using molecular [...] Read more.

11 \bar{2}

), and (001) interfaces have been studied using molecular dynamics (MD) simulations. Two types of interfacial bonding have been examined: physical and chemical bonding. The results show that when the graphene and iron form a physical adsorption (weak-bonded) interface, the interactive energy of the graphene and Fe (110), (111), (

11 \bar{2}

), and (001) interface is −1.00 J/m², −0.73 J/m², −0.82 J/m², and −0.81 J/m², respectively. The lengths of the Fe-C bonding are distributed in the range of 2.20–3.00 Å without carbide formation, and no distinct patterns of atomic structure are identified. When the graphene and iron form a chemical (strong-bonded) interface, the corresponding interactive energy is −5.63 J/m², −4.32 J/m², −4.39 J/m², and −4.52 J/m², respectively. The lengths of the Fe-C bonding are mainly distributed in the ranges of 1.80–2.00 Å and 2.30–2.50 Å, which the carbides such as Fe₃C and Fe₇C₃ are formed at the interface. Moiré patterns are observed at different-oriented interfaces, because of the lattice geometrical mismatch between graphene and different-oriented iron crystal structures. The pattern of diamond stripe is at the (110) interface, which is in good accordance with the experiment. Other patterns are the hexagonal pattern at the (111) interface, the wavy stripe pattern at the (

11 \bar{2}

) interface, and the chain pattern at the (001) interface. These moiré patterns are formed through the competition and coordination of the three binding sites (Hollow, Bridge, and Top) of graphene with Fe atoms. Full article

(This article belongs to the Special Issue Graphene Mechanics Volume III)

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8 pages, 2056 KiB

Open AccessArticle

Modulating Directional Movement of Graphene Nanoflake Using a Channel

and

Crystals 2022, 12(12), 1830; https://doi.org/10.3390/cryst12121830 - 15 Dec 2022

Cited by 1 | Viewed by 1017

Abstract

The graphene-based nano-mechanical systems have attracted a lot of attention due to their unique properties. Owing to its planar shape, it is hard to control the direction of motion of graphene. In this study, a directional system based on graphene with a channel driven by a thermal gradient was examined by means of molecular dynamics simulations. The results showed that the channel could direct the motion and correct the rotation of graphene nanoflakes. The movement of graphene nanoflake not only depended on the interaction between the nanoflake and the substrate, but also the configuration of the graphene in the channel. A larger thermal gradient was needed to drive a hydrogen-passivated graphene nanoflake. However, the movement of a passivated nanoflake was more stable. Our results showed that a passivated graphene nanoflake could move steadily along a direction in a channel, which might shed light on the design of nano-mechanical systems based on graphene. Full article

(This article belongs to the Special Issue Graphene Mechanics Volume III)

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12 pages, 4578 KiB

Open AccessArticle

Electrical and Optical Characterization of Graphene Oxide and Reduced Graphene Oxide Thin Films

Grazia Giuseppina Politano

and

Carlo Versace

Crystals 2022, 12(9), 1312; https://doi.org/10.3390/cryst12091312 - 17 Sep 2022

Cited by 6 | Viewed by 1916

Abstract

Despite a growing interest in graphene, an aspect which is less studied is the electrical and optical characterization of graphene oxide (GO)-based transparent conductors obtained using thermal annealing. In addition, few research works have studied the electrical properties of GO and reduced graphene oxide (RGO) films using electrical impedance measurements. In this study, electric impedance measurements are performed on GO and thermally reduced GO films dip-coated on glass substrates. The electric resistance of RGO films decreases by about two orders of magnitude compared to GO films. Moreover, optical microscopy and variable angle spectroscopic ellipsometry (VASE) were carried out on the same samples. Thermal annealing increases the optical conductivity and the absorption coefficient of GO films. Such findings could be used in many optoelectronic applications, improving future GO applicability. Full article

(This article belongs to the Special Issue Graphene Mechanics Volume III)

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Review

Jump to: Research

48 pages, 10137 KiB

Open AccessReview

Mechanical Stabilities and Properties of Graphene-like 2D III-Nitrides: A Review

Chao Ye

and

Qing Peng

Crystals 2023, 13(1), 12; https://doi.org/10.3390/cryst13010012 - 22 Dec 2022

Cited by 1 | Viewed by 1442

Abstract

Mechanical stabilities and properties are critical in real applications of materials, as well as material and machine design. With the success of graphene, graphene-like materials arose tremendous interest in the past few years. Different from bulk materials, two-dimensional (2D) materials have prominent non-linear elastic behaviors. Here, we briefly review the mechanical stabilities and properties of graphene-like 2D III-nitrides, including boron nitride (BN), aluminum nitride (AlN), gallium nitride (GaN), indium nitride (InN), and thallium nitride (TlN). These nitrides are excellent wide band gap semiconductors very suitable for modern electronic and optoelectronic applications. As a result, they play a central role in solid-state light-emitting devices. Their Young’s modulus, Poisson’s ratio, ultimate tensile strength, and elastic limits under various strains are extensively studied, as well as their high-order elastic constants and non-linear behaviors. These studies provide a guide for their practical applications and designs. Full article

(This article belongs to the Special Issue Graphene Mechanics Volume III)

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