Mechanical Properties of Ni-Coated Single Graphene Sheet and Their Embedded Aluminum Matrix Composites

The effects of Ni coating on the mechanical behaviors of single graphene sheet and their embedded Al matrix composites under axial tension are investigated using molecular dynamics （MD） simulation method. The results show that the Young＇s moduli and tensile strength of graphene obviously decrease after Ni coating. The results also show that the mechanical properties of Al matrix can be obviously increased by embedding a single graphene sheet. From the simulation, we also find that the Young＇s modulus and tensile strength of the Ni-coated graphene/Al composite is obviously larger than those of the uncoated graphene/Al composite. The increased magnitude of the Young＇s modulus and tensile strength of graphene/Al composite are 52.27% and 32.32% at 0.01 K, respectively, due to Ni coating. By exploring the effects of temperature on the mechanical properties of single graphene sheet and their embedded Al matrix composites, it is found that the higher temperature leads to the lower critical strain and tensile strength.     

孔洞和空位对单晶铝力学性能影响的分子动力学研究

采用分子动力学方法模拟含孔洞的单晶铝单轴拉伸过程,研究晶向、孔洞体积分数、空位体积分数等对孔洞生长的影响.结果表明：对于不同的晶向,决定孔洞生长变形的微观机制不同.[010]晶向单轴拉伸情况下,形变机制主要是｛111｝面位错引起的堆垛层错;[111]晶向单轴拉伸情况下,形变机制主要是位错的移动、堆积与发射.此外,孔洞及空位的体积分数对[010]、[111]晶向的孔洞生长过程也有着明显的影响.总的来说,随着孔洞或者空位体积分数的增加,材料的杨氏模量变小,屈服强度、屈服应变下降.     

石墨烯/羟基磷灰石复合材料力学性能的数值研究

为了研究石墨烯/羟基磷灰石复合材料力学性能（弹性模量和泊松比）,开发了石墨烯/羟基磷灰石复合材料的随机分布模型自动生成算法及相应的计算程序;建立石墨烯/羟基磷灰石复合材料的有限元模型,计算添加不同质量分数的石墨烯对复合材料力学性能的影响,通过与实验数据对比验证算法的有效性.结果表明：添加0.25%~1.25%（质量分数）的石墨烯可使复合材料的弹性模量增加12%~50%,表明添加少量石墨烯即能有效地改善羟基磷灰石的力学性能.     

Mechanical properties and structures of bulk nanomaterials based on carbon nanopolymorphs

Bulk nanomaterials based on sp² carbon nanopolymorphs are promising candidates for supercapacitors due to their unique properties such as extremely high specific surface area, high conductivity and stability against graphitization. However, the mechanical response of such materials to external loading is not understood well. This Letter studies the effect of hydrostatic pressure on the mechanical properties and structures of these materials via molecular dynamics simulations. Three types of nanopolymorphs‐based nanomaterials that are composed of bended graphene flakes, short carbon nanotubes and fullerenes are considered. It is found that these three materials show a distinct relation between the pressure and volume strain. Moreover, their resistance to graphitization depends on the structure of their constituent components. The phenomena are explained by analysing the radial distribution function and coordination numbers of the atoms. (© 2014 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)     

Dynamic Mechanical and Dielectric Properties of Ethylene Vinyl Acetate/Carbon Nanotube Composites

A comparative study of the dielectric and mechanical properties of ethylene vinyl acetate copolymer (EVA) filled with various concentrations of pristine and modified carbon nanotubes is reported. The surface of the carbon nanotubes was modified with 4-(2-(cholesteryloxycarboxy)ethyl) phenyl to improve the interaction of the filler with the block copolymer matrix. The improved interaction and the better dispersion of the modified carbon nanotubes (mMWCNTs) were demonstrated by a detailed study of the EVA molecular mobility through dynamic mechanical analysis and broadband dielectric relaxation spectroscopy. The storage modulus of the nanocomposite with 6 wt.% of mMWCNTs at ?50°C was enhanced by 103%, whereas for the nanocomposite with the same amount of unmodified filler, the storage modulus was only enhanced by 76% compared to the pure elastomeric matrix. This difference is more pronounced in the rubbery region in which the storage moduli were increased by 117% and 48% for the composite with the modified and unmodified fillers, respectively. The morphologies of the nanocomposites were studied with scanning and transmission electron microscopies to demonstrate the dispersion of the mMWCNTs within the EVA matrix.     

Effect of Point and Line Defects on Mechanical and Thermal Properties of Graphene: A Review

New materials with distinctive properties are arising and attracting the scientific community at regular intervals. Stiffness and strength are the important factors in determining stability and lifetime of any technological devices, but defects which are inevitable at the time of production can alter the structural properties of any engineering materials. Developing graphene with specific structural properties depends upon controlling these defects, either by removing or deliberately engineering atomic structure to gain or tailoring specific properties. In this article, a comprehensive review of defective graphene sheets with respect to its mechanical and thermal properties are presented and examined.     

Mechanical properties of self-irradiated single-crystal copper

Molecular dynamics simulations are performed to investigate the influence of irradiation damage on the mechanical properties of copper. In the simulation, the energy of primary knocked-on atoms （PKAs） ranges from 1 to 10 keV, and the results indicate that the number of point defects （vacancies and interstitials） increases linearly with the PKA energy. We choose three kinds of simulation samples： un-irradiated and irradiated samples, and comparison samples. The un-irradiated samples are defect-free, while irradiation induces vacancies and interstitials in the irradiated samples. It is found that due to the presence of the irradiation-induced defects, the compressive Young modulus of the single-crystal Cu increases, while the tensile Young modulus decreases, and that both the tensile and compressive yield stresses experience a dramatic decrease. To analyze the effects of vacancies and interstitials independently, the mechanical properties of the comparison samples, which only contain randomly distributed vacancies, are investigated. The results indicate that the vacancies are responsible for the change of Young modulus, while the interstitials determine the yield strain.     

Molecular Dynamics Studies on Ballistic Thermal Resistance of Graphene Nano-Junctions

Ballistic thermal resistance of graphene nano-junctions is investigated using non-equilibrium molecular dynamics simulation. The simulation system is consisted of two symmetrical trapezoidal or rectangular graphene nanoribbons(GNRs) and a connecting nanoscale constriction in between. From the simulated temperature profile, a big temperature jump resulted from the constriction is found, which is proportional to the heat current and corresponds to a local ballistic thermal resistance. Fixing the constriction width and the length of GNRs, this ballistic thermal resistance is independent of the width of the GNRs bottom layer, i.e., the convex angle. But interestingly, this thermal resistance has obvious size effect. It is inversely proportional to the constriction width and will disappear with the constriction being wider. Moreover, based on the phonon dynamics theory, a theoretical model of the ballistic thermal resistance in two-dimensional nano-systems is developed, which gives a good explanation on microcosmic level and agrees well with the simulation result quantitatively and qualitatively.     

Tribological Properties of Surface-Modified Graphene Filled Carbon Fabric/Polyimide Composites

To improve the wear resistance of carbon fabric reinforced polyimide (CF/PI) composite, surface-modified graphene (MG) was synthesized and employed as a filler. The flexural strength, Rockwell hardness and thermal properties of the composites were tested. The composites were also evaluated for their tribological properties in a ring-on-block contact mode under dry sliding conditions. The results showed that the wear rate of MG reinforced CF/PI composites was reduced when compared to unfilled CF/PI composite. It was found that the 1?wt% MG filled CF/PI composites exhibited the optimal tribological properties. The worn surface, wear debris and transfer films were analyzed by scanning electron microscopy (SEM) and optical microscopy (OM) with the results helping to characterize the wear mechanism.     

Natural Rubber/Graphene Oxide Nanocomposites Prepared by Latex Mixing

Natural rubber/graphene oxide (NR/GO) nanocomposites were prepared by latex mixing. The dispersion state of GO and the mechanical properties of the nanocomposites were studied. It was found that a uniform dispersion of GO in the NR matrix was achieved with the latex mixing method. The well-distributed GO was remarkably effective in improving the tensile strength and storage modulus of NR at very low filler contents, without sacrificing the ultimate strength. The percolation point of GO in the nanocomposites took place at a content of less than 0.1 parts by weight per hundred parts of rubber. The Halpin-Tsai model was used to analyze the reinforcement effect of GO for NR.     

Mechanical and Tribological Properties of Self-Reinforced Polyphenylene Sulfide Composites

25%, 50%, and 75% polyphenylene sulfide (PPS) long fiber reinforced PPS resin were prepared by a hot pressing method. Neat resin PPS and PPS fiber samples were also prepared to compare with the self-reinforced PPS composites. The reinforcing fibers were preheat treated at 240°C for 24 h. The tribological properties of the self-reinforced PPS composites against an AISI 1045 steel ring were determined by a block on ring type friction tester. Differential scanning calorimetry (DSC) results indicated that a higher degree of crystallinity was retained in the self-reinforced PPS composites than in neat PPS resin after hot pressing. Therefore, the addition of PPS fiber improved both the mechanical and tribological properties of PPS resin significantly. Dynamic mechanical analysis (DMA) demonstrated that the PPS fibers increased the glass transition temperature (Tg) of the PPS resin. SEM images of the fracture surfaces indicated that the toughness of the samples increased with increasing PPS fiber content. Additionally, PPS fibers improved the tribological properties of PPS resin by significantly reducing the friction coefficient and wear rate.     

Controlling Thermal Conductivity of Few-Layer Graphene Nanoribbons by Using the Transversal Pressure

We study the thermal transport of few-layer graphene nanoribbons in the presence of the transversal pressure by using molecular dynamics simulations.It is reported that the pressure can improve the thermal conductivity of few-layer graphene nanoribbons.This improvement can reach 37.5%in the low temperature region.The pressure dependence of thermal conductivity is also investigated for diferent length,width and thickness of few-layer graphene.Our results provide an alternative option to tuning thermal conductivity of few-layer graphene nanoribbons.Furthermore,it maybe indicate a so-called pressure-thermal efect in nanomaterials.     

Microstructure and Properties of Polypropylene/Clay Nanocomposites

Nanocomposites of polypropylene (PP) containing various contents of Cloisite 15A nanoclay particles were prepared by one-step melt compounding in a twin screw extruder. Tensile and impact properties of the nanocomposite systems were investigated and correlated with their microstructures. The tensile modulus increased with an increase in Cloisite 15A content but the tensile strength, elongation at break, and impact strength were decreased. WAXS and TEM studies showed almost exfoliated structures. There was a decrease in permeability values with an increase in nanoclay content up to 5 wt. %. Exceeding this content of nanoclay had no significant effect on permeation due to the aggregation phenomenon at high concentrations of the nanoparticles. Most of the examined micromechanical models for prediction of the tensile modulus of the nanocomposite were successful despite being based on fiber-shaped fillers. An exfoliated structure of clay within the nanocomposite was assumed for the modeling using a molecular dynamics simulations approach, employing Dreiding, Forcite, and COMPASS force fields, in order to investigate the best one for a successful estimation of elastic modulus. Relative to the experimental modulus values of the nanocomposites, which were around 1100–1200 MPa, the COMPASS force field had the best correlation with the values with a slight departure of about 10%.     

Statistical Law of High-Energy Fullerene and Its Derivatives Passing Through Graphene

The behavior of graphene bombarded by fullerene(C60 and C70)and its derivatives through using nonequilibrium molecular dynamics method are studied.The microscopic mechanism of passing through graphene is obviously related to the initial structure of destroying carbon-carbon bonds and the strong interaction between the circular region of graphene and the cluster.The probability of passing through graphene depends on the incident velocity of clusters,the species of clusters,the temperature of heat baths,and the defect of graphene.Our results can provide a perspective for further understanding the mechanism of generating nanopores in graphene.The clusters used here may also bring about some potential utilities in tie functionalization of graphene and the production of nanopores.     

Graphene versus MoS2: A short review

Graphene and MoS₂ are two well-known quasi two-dimensional materials. This review presents a comparative survey of the complementary lattice dynamical and mechanical properties of graphene and MoS₂, which facilitates the study of graphene/MoS₂ heterostructures. These hybrid heterostructures are expected to mitigate the negative properties of each individual constituent and have attracted intense academic and industrial research interest.     

Mechanical and Thermal Properties of Polypropylene/Silica Aerogel Composites

Polypropylene (PP) composites including various amounts of silica aerogel (SA) microparticles were prepared by melt mixing in an internal mixer. The morphology and microstructure of the prepared composites were investigated by scanning electron microscopy (SEM). Mechanical properties of the samples, including elastic modulus, tensile stress, elongation and stress at break, were measured by tensile tests. In addition, the other mechanical features, including Izod impact strength, hardness and wear resistance, were evaluated and then related to the structure of the PP/SA composites. Furthermore, the thermal characteristics of the composites, such as heat deflection temperature and thermal stability, were studied by thermal gravimetric analysis (TGA). The SEM photographs indicated the satisfactory SA particles dispersion for the compositions of 1% and 3% but agglomeration of the aerogels at higher SA contents. Since the composites became stiffer, the impact and tensile strength decreased. The addition of the SA to the PP matrix yielded harder samples with lower weight loss and coefficients of friction in wear tests. The TGA evaluations confirmed that the presence of SA promoted and upgraded the thermal stability and heat deflection temperature of PP. The thermal results proved the superior potential of PP as an insulator when the SA particles were added.     

势能模型对石墨烯导热性质分子动力学模拟的影响

针对常用的Tersoff势、Rebo势和Airebo势,系统性地分析势能模型对分子动力学模拟计算石墨烯色散关系、声子态密度、群速度和热导率的影响. 结果表明：Rebo势和Airebo势描述的声子色散关系接近实验值,Airebo势对应的声子态密度与第一性原理计算的结果较为符合,Rebo势和Airebo势计算的Γ点处声子群速度高于Tersoff势. 采用Airebo势得到石墨烯热导率约为1 150 W·（m·K）^-1,与实验值相近. 综合各种影响,相比于Tersoff势和Rebo势,Airebo势能模型更适合计算石墨烯的导热性质.     

Controlling Thermal Conductivity of Few-Layer Graphene Nanoribbons by Using the Transversal Pressure

We study the thermal transport of few-layer graphene nanoribbons in the presence of the transversal pressure by using molecular dynamics simulations. It is reported that the pressure can improve the thermal conductivity of few-layer graphene nanoribbons. This improvement can reach 37.5% in the low temperature region. The pressure dependence of thermal conductivity is also investigated for different length, width and thickness of few-layer graphene. Our results provide an alternative option to tuning thermal conductivity of few-layer graphene nanoribbons. Furthermore, it maybe indicate a so-called pressure-thermal effect in nanomaterials.     

Effect of Amphiphilic Polymer Modified Graphene Surfactant on the Thermal,Viscoelastic and Tensile Properties of Nitrile Latex Nanocomposites

Carboxylated butadiene-nitrile latex (CBNL) elastomers possess several unique characteristics including excellent abrasion resistance and oil resistance. They are used in a wide variety of commercial and Defense applications. In this work, the effect of a newly developed graphene surfactant (GOS) on the thermal, mechanical and viscoelastic properties of vulcanized latex nanocomposites was studied. The latex was synthesized by emulsion polymerization and the vulcanized film without any filler had a tensile strength (TS) of 2.40?MPa and strain at break of 107%. Graphite filler (8?wt%) in combination with 2.6?wt% of GOS, added to the latex, increased the TS to 5.2?MPa and to 7.5?MPa with 10?wt% of the GOS, while the elongation at break was reduced to 48% and 30% for the latex nanocomposites, respectively. The vulcanized film without any graphite, but with 2.8?wt% of GOS had a TS of 7.8?MPa and a marginally increased elongation at break (88%), as compared to the graphite filled composites. The nanocomposites with graphite and GOS also showed higher damping characteristics, as indicated by the width of the tan δ peak, spanning over a broad temperature range of 100?°C for the sample with 2.6?wt% GOS and 8?wt% graphite. In summary, the work reports the development of potentially valuable damping materials from carboxylated nitrile latex using an amphiphilic polymer modified graphene surfactant in combination with graphite.     

The Mechanical and Tribological Properties of Aramid (Twaron) Fabric/Polytetrafluoroethylene Composites

A series of composites with Twaron fabric as reinforcement and polytetrafluoroethylene (PTFE) as matrix were fabricated with various contents of PTFE, viz. 30, 40, 50, 60, and 70 vol%. The Rockwell hardness and tensile strength of the composites were tested according to the corresponding standards. The composites were also evaluated for their tribological behaviors on an MPX-2000A friction and wear tester. The worn surface and wear debris of the composites were observed by scanning electron microscopy (SEM) and the mechanism is discussed. The PTFE content in the composites had a great influence on both the mechanical and tribological properties. The composite with 40 vol% PTFE provided the proper wetting of the fibers and the best load transfer efficiency and, hence, showed the best mechanical properties and tribological behaviors.