Free vibration analysis of multi-layer graphene nanoribbons incorporating interlayer shear effect via molecular dynamics simulations and nonlocal elasticity

Free vibration of cantilever multi-layer graphene nanoribbons (MLGNRs) with interlayer shear effect is investigated using molecular dynamics simulations (MD) and nonlocal elasticity. Because of similarity of MLGNRs to sandwich structures, sandwich formulations are expressed in the nonlocal form. By comparing the first two frequencies of MLGNRs with various layers and lengths obtained using MD simulations with those of the nonlocal sandwich formulation; the nonlocal parameter is calibrated to match the results of two methods. The results reveal that the calibrated nonlocal parameter for predicting the second frequencies is dependent on the number of MLGNR layers, and it increases by increasing the number of layers.     

多晶石墨烯拉伸断裂行为的分子动力学模拟

采用分子动力学模拟方法研究了不同晶界对石墨烯拉伸力学特性及断裂行为的影响. 定义了表征晶界能量特性的新参量缺陷能, 并以此为基础分析了晶界结构的能量特性. 探讨了晶界对弹性模量和强度极限等的影响以及强度对晶界能量特性的依赖关系. 结果表明: 晶界能量特性可以间接反映晶界强度; 同时, 晶界中缺陷会使实际承载碳键数量小于名义承载碳键数, 从而在较大范围内影响弹性模量. 分析了不同晶界的断裂过程, 发现了裂纹扩展方向的强度依赖性: 低强度晶界主要是以碳键直接断裂为主要方式的沿晶断裂, 而高强度晶界通常是碳键直接断裂和Stone-Wales翻转过程交替进行下的穿晶断裂. 研究结果可为石墨烯器件的设计制造提供理论指导.     

Dissimilar stability of proteins in graphene bilayer: a molecular dynamics study

In order to study protein stability on graphene surface and in a confined space simultaneously, two parallel graphene single layers were built and two structurally dissimilar protein molecules were placed in between. Molecular dynamics simulation results showed a significant denaturing effect of graphene layers on GA module, a 3-α helices bundle protein, while another α/β structure protein, protein G, kept its NMR structure intact throughout all simulations. Such extremely different denaturation behaviours of the proteins offer a good chance to investigate the mechanism of graphene toxicity. Further analysis showed Van der Waals interaction could be the main cause of the denaturing effect. Although the solvation effect can contribute, its contribution is not comparable with the Van der Waals interaction.     

不同温度条件下单层石墨烯纳米带弛豫性能的分子动力学研究

分别采用Tersoff-Brenner势和AIREBO势,对三种长宽比的单层石墨烯纳米带在不同热力学温度(0.01—4000 K)下的弛豫性能进行了分子动力学模拟.对基于两种势函数模拟的石墨烯纳米带弛豫的能量曲线和表面形貌进行了分析对比,研究了石墨烯纳米带在弛豫过程中的动态平衡过程.模拟结果表明:单层石墨烯纳米带并非完美的平面结构,边缘处和内部都会呈现一定程度的起伏和皱褶,这与已有的实验结果相符合;石墨烯纳米带的表面起伏程度随长宽比的减小而减小,并且在不同温度条件下,系统动能对石墨烯纳米带的弛豫变形的影响很大,即系统温度越高,石墨烯纳米带的弛豫变形幅度愈大;高长宽比纳米带在一定温度条件下甚至会出现卷曲现象.最后,对采用Tersoff-Brenner势和AIREBO势进行石墨烯的分子动力学模拟进行了深入分析.     

氮原子修饰点缺陷石墨烯结构和性质的理论研究

氮原子掺杂石墨烯对基于石墨烯的器件和催化研究具有重要的应用价值.本文采用基于密度泛函理论的计算方法,研究了氮原子修饰的C-Bridge(碳原子吸附在石墨烯碳碳键桥位)、C-Top(碳原子吸附在石墨烯一个碳原子上方)和C7557(碳原子对吸附在石墨烯碳环上方)三种不同点缺陷类型的石墨烯物理性质.讨论不同缺陷石墨烯结构在用氮原子进行修饰前后体系的稳定性、电子结构等;计算得到了缺陷处原子的分波态密度(PDOS)图,分析了原子间的相互作用;模拟出氮原子修饰后缺陷石墨烯恒流模式的STM图像,以便和实验上得出的图像进行对比.计算结果表明,对于所选取的三种不同缺陷,氮原子能够较稳定地吸附在缺陷表面.C-Bridge和C-Top缺陷结构本身具有磁矩,经氮原子修饰后结构磁矩消失.与之相反,C7557缺陷结构本身没有磁矩,经氮原子修饰后缺陷体系带有磁矩.另外,C-Bridge和CTop两种不同缺陷结构石墨烯经过氮原子修饰后,体系几何结构变得完全一样.     

Void effect on mechanical properties of copper nanosheets under biaxial tension by molecular dynamics method

The relationship between void size/location and mechanical behavior under biaxial loading of copper nanosheets containing voids are investigated by molecular dynamics method. The void location and the void radius on the model are discussed in the paper. The main reason of break is discovered by the congruent relationship between the shear stress and its dislocations. Dislocations are nucleated at the corner of system and approached to the center of void with increased deformation. Here, a higher stress is required to fail the voided sheets when smaller voids are utilized. The void radius influences the time of destruction. The larger the void radius is, the lower the shear stress and the earlier the model breaks. The void location impacts the dislocation distribution.     

聚酰亚胺/功能化石墨烯复合材料力学性能及玻璃化转变温度的分子动力学模拟

应用分子模拟方法,建立了聚酰亚胺(polyimide,PI),石墨烯及羧基、氨基、羟基功能化石墨烯模型,探究了聚酰亚胺和石墨烯,聚酰亚胺和功能化石墨烯共混后复合材料的力学性能和玻璃化转变温度(T_g).研究结果表明,羧基修饰的石墨烯与PI复合后材料力学性能增加显著,其杨氏模量和剪切模量分别为4.946 GPa和1.816 GPa.不同官能团修饰的石墨烯引入PI后材料的T_g均有不同程度下降;未修饰的石墨烯与PI复合后,其T_g(559.30 K)较纯PI的T_g(663.57 K)降幅最大;而羧基修饰的石墨烯与PI复合后T_g(601.61 K)降幅最小.计算比较了PI/石墨烯复合材料体系密度、溶解度参数、相互作用能、弹性系数和氢键平均密度,研究发现羧基修饰石墨烯/PI复合材料的密度为1.396 g·cm~(-3),溶解度参数为23.51 J~(1/2)·cm~(-3/2),其相互作用能与氢键平均密度最大,弹性系数显示羧基修饰石墨烯与PI组成的复合材料内部最均匀.计算结果表明,羧基功能化石墨烯可以大幅度提高PI的力学性能,增强石墨烯与PI之间的相互作用可以减少复合材料T_g的降幅程度.此基体间相互作用的研究方法可以作为预测聚合物基纳米复合材料结构与性能的有效工具,以期为材料的设计与应用提供理论指导.     

Effects of different parameters on thermal and mechanical properties of aminated graphene/epoxy nanocomposites connected by covalent: A molecular dynamics study

This paper is devoted to studying the thermal and mechanical properties of aminated graphene (AG)/epoxy nanocomposites connected by covalent bond using molecular dynamics (MD) simulation. The effects of crosslinking degree, mass fraction and functionalized graphene (FG) type on AG/epoxy nanocomposites are considered. The elasticity modulus (E), the glass transition temperature (T_g), the coefficient of thermal expansion (CTE) and the interfacial energy (E_int) are also investigated. The MD simulation results indicate that, when the mass fraction of AG is between 1.2% and 3.1% and crosslinking degree reaches about 70%, the E, T_g, E_int and CTE of AG/epoxy nanocomposites are significantly improved compared with those of pure epoxy and graphene/epoxy nanocomposites. The reason is that AG not only possesses some excellent thermodynamic properties of graphene, but also has the function of curing agent to crosslink with epoxy monomer to form the carbon-nitrogen (C–N) covalent bond. A better interfacial interaction between nanoparticles and epoxy is essential in enhancing the thermal and mechanical properties of nanocomposite materials, which will provide a microscopic theoretical basis for the study of epoxy nanocomposites.     

A molecular dynamics study of the mechanical properties of h-BCN monolayer using a modified Tersoff interatomic potential

Using molecular dynamics (MD) simulations, we investigate the mechanical properties of hexagonal BCN monolayer, a newly synthesized two-dimensional material with an atom ratio of B/C/N = 1:1:1. The Tersoff potential is modified to get good agreement between predicted and measured fracture strengths of graphene. With this modified Tersoff potential, we perform extensive MD simulations to study the effect of temperature, strain rate and vacancy defect on the mechanical properties of h-BCN. It is found that h-BCN is a strong material with fracture strength of 81.4–93.5 GPa, albeit ∼35% lower than that of graphene. Similar to graphene, temperature has strong effect on the mechanical properties of h-BCN. As the temperature increases from 10 K to 1300 K, the fracture strength and strain of h-BCN drops by 55% and 62%, respectively. The strain rate is found to have a moderate effect. When the strain rate increases from 0.00002 to 0.0125 ps⁻¹, the fracture strength and strain of h-BCN increases 6.1% and 12%, respectively. As for the atomic defect, a very small concentration (0.028%) of vacancy in h-BCN is able to cause a 28% reduction in fracture strength and a 35.5% reduction in fracture strain. These findings have significance for its future applications in nanodevices.     

Finite temperature effect on mechanical properties of graphene sheets with various grain boundaries

The mechanical properties of graphene sheets with various grain boundaries are studied by molecular dynamics method at finite temperatures.The finite temperature reduces the ultimate strengths of the graphenes with different types of grain boundaries.More interestingly,at high temperatures,the ultimate strengths of the graphene with the zigzagorientation grain boundaries at low tilt angles exhibit different behaviors from those at lower temperatures,which is determined by inner initial stress in grain boundaries.The results indicate that the finite temperature,especially the high one,has a significant effect on the ultimate strength of graphene with grain boundaries,which gives a more in-depth understanding of their mechanical properties and could be useful for potential graphene applications.     

锂改性点缺陷石墨烯储氢性能的第一性原理研究

本研究采用基于密度泛函理论的第一性原理方法计算了两种石墨烯点缺陷处原子的分波态密度(PDOS),能带结构和差分电荷密度等,研究了锂掺杂对两种本征石墨烯缺陷C-Bridge和C7557电子结构的改性,以及对其储氢能力的影响.结果表明Li原子能够稳定的掺杂且不易形成团簇,并且Li原子掺杂石墨烯能够对石墨烯能带中的狄拉克锥和费米面起到调控作用,增强了缺陷石墨烯的电子活性.本征缺陷石墨烯的储氢能力较弱,缺陷石墨烯的储氢能力可以通过Li掺杂来改善.     

线缺陷对硅烯力学性能的影响

硅烯是一种类似石墨烯的二维硅,由于其与石墨烯类似的电子特性以及与现有半导体技术的兼容性而引起了人们的广泛关注。采用基于分子动力学理论的Forcite模拟软件包对含不同条数、不同位置的线缺陷硅烯薄膜的超晶胞体系进行优化,并计算和分析了其力学性能。结果表明：随着线缺陷位置的变化,硅烯薄膜的拉梅常数、泊松比、体积模量、杨氏模量和剪切模量变化趋势基本吻合,说明硅烯的力学性能受线缺陷位置影响不敏感;伴随着线缺陷条数的增加,五环和八环密度升高,硅烯薄膜力学性能拉梅常数、泊松比、体积模量和剪切模量变化幅度小,影响不大,而扶手椅方向的杨氏模量线性增加,锯齿型方向的杨氏模量线性减小。     

Structural, thermodynamic and mechanical properties of Zr-based binary nanowires (ZrCu and Zr2Ni) by molecular dynamics

We present molecular dynamics simulation results of two representative cases of nanowires (NWs) of binary alloys, a glass former (ZrCu) and an alloy that becomes amorphous under chemical substitution of its elements (Zr₂Ni). The simulations were based on semiempirical potential models in analogy to the tight-binding scheme in the second moment approximation. We explored the structural characteristics of NWs of various sizes, and we determined several quantities like melting points, strain–stress curves and Young's modulus. We found that for all NWs, the Zr terminations are energetically favored, while Zr₂Ni NWs adopt rounded cross-sectional shapes and ZrCu, octagonal. From the obtained results, it is established that most of the NW properties differ substantially from those exhibited by their bulk counterparts; e.g., lower melting points and greater yield strengths, while under tensile strain they exhibit clear brittle character. In addition, it is found that their mechanical response to deformation is not very sensitive to the imposed strain rates.     

石墨烯表面的特征水分子排布及其湿润透明特性的分子动力学模拟

石墨烯因其独特的分子构型、卓越的物理化学性能而受到广泛关注.本文首先利用分子动力学模拟比较了单层石墨烯、铜、二氧化硅三者表面的浸润性,除了接触角的比较,还分析了基底表面的水分子排布,得到石墨烯表面的特征水分子排布为:表面有两层密集的水分子层,其中靠近基底的密集水分子层中O—H键与垂直基底方向夹角集中在90°附近,并且基底表面的氢键几乎都垂直于基底.另一方面,本文研究了石墨烯浸润透明特性,发现在铜和二氧化硅上添加一层石墨烯,对铜的浸润性影响较小,对二氧化硅的浸润性影响很大,不仅使其上接触角显著增大,还使得基底表面的水分子排布呈现出类似单层石墨烯上的规律.本文使用分子动力学模拟方法从微观尺度验证了文献的实验结果,从基底表面水分子排布角度分析了石墨烯独特的浸润透明特性,为进一步开发石墨烯在微结构设计上的应用提供了理论指导.     

Molecular dynamics simulation of mechanical properties of nanocrystalline platinum: Grain-size and temperature effects

A series of molecular dynamics simulations has been carried out to study the mechanical properties of nanocrystalline platinum. The effects of average grain size and temperature on mechanical behaviors are discussed. The simulated uniaxial tensile results indicate the presence of a critical average grain size about 14.1 nm, for which there is an inversion of the conventional Hall-Petch relation at temperature of 300 K. The transition can be explained by a change of dominant deformation mechanism from dislocation motion for average grain size above 14.1 nm to grain boundary sliding for smaller grain size. The Young's modulus shows a linear relationship with the reciprocal of grain size, and the modulus of the grain boundary is about 42% of that of the grain core at 300 K. The parameters of mechanical properties, including Young's modulus, ultimate strength, yield stress and flow stress, decrease with the increase of temperature. It is noteworthy that the critical average grain size for the inversion of the Hall-Petch relation is sensitive to temperature and the Young's modulus has an approximate linear relation with the temperature. The results will accelerate its functional applications of nanocrystalline materials.     

Effect of the potential function and strain rate on mechanical behavior of the single crystal Ni-based alloys: A molecular dynamics study

Molecular dynamics has been widely used to study the fundamental mechanism of Ni-based superalloys. However, the effect of the potential function and strain rate on mechanical behavior has rarely been mentioned in the previous molecular dynamics studies. In the present work, we show that the potential function of molecular dynamics can dramatically influence the simulation results of single crystal Ni-based superalloys. The microstructure and mechanical behavior of single crystal Ni-based superalloys under four commonly used potential functions are systematically compared. A most suitable potential function for the mechanical deformation is critically selected, and based on it, the role of strain rate on the mechanical deformation is investigated.     

Influence of line defects on relaxation properties of graphene: A molecular dynamics study

The relaxation properties of single layer graphene sheets containing line defects were investigated using molecular dynamics simulation with AIROBE bond-order interatomic potential. The dynamic evolution of graphene sheets during relaxation condition was analyzed. The simulation results show that the single layer graphene sheets are not perfectly flat in an ideal state, and the graphene sheet shows a significant corrugations at the verge of sheet. The graphene sheet is bent with the line defects at the end of the sheet, and the extent of this bend also increases with the increase of the defect number. Furthemore, the graphene sheet transforms into a paraboloid with the line defects at the middle of the sheet.     

空位缺陷对单层硅烯薄膜力学性能的影响

采用基于分子动力学理论的Forcite模拟软件包对含不同浓度的单、双空位缺陷硅烯薄膜的超晶胞体系进行优化,并对其力学性能进行了计算和分析.结果表明:随着空位缺陷浓度的增加,硅烯薄膜的拉梅常数、泊松比、体弹模量和剪切模量呈线性递减趋势,而由于空位缺陷附近键长的缩减导致硅烯薄膜"硬化"与空位缺陷浓度的增加导致硅烯晶格中硅原子密度降低,两种体制的竞争使得硅烯杨氏模量表现出先升高在降低的趋势.     

Mechanical properties of thin films of graphene materials: A study on their structural quality and functionalities

Several studies have been done on physiochemical properties of thin films of graphene materials, but less on their mechanical properties. The mechanical properties such as tensile and storage modulus of films of graphene oxide (GO), different reduced graphene oxides (rGO), functionalised reduced graphene oxide (frGO) and a few layers graphene (graphene) were analysed in this study. During syntheses processes, a range of variations occurs due to different reducing agents and functionalising components used; this affects or changes the mechanical properties of the materials. In addition, it has become vital to comprehend the mechanical properties of these films as the potential applications such as sensor and electrodes demand extended life cycles or lifetime. It has been found that the ultimate tensile strength (UTS), tensile modulus, and storage modulus vary across all the samples that highly depend on nature/efficiency of reducing agent used, amount of impurities such as oxygen functional groups and defect density such as discrepancies/holes in the aromatic structure. The highest UTS and modulus have been identified with a few layers graphene and with hydroiodic acid reduced GO among the rGOs. The frGO shows almost similar properties to that of graphene.     

激光推力器喷管热防护实验研究

基于激光推力器喷管热烧蚀因素分析，初步提出了反射式和吸收式两种喷管热防护方法，并相应设计了两种喷管。以10 kW级脉冲式CO2激光器为光源，三次反射激光推力器为对象，进行了两种方式下两种喷管的热防护初步实验研究。结果表明:两种喷管均发生不同程度烧蚀，与相对聚焦位置和激光作用时间有关；反射式热防护通过喷管光学表面对透射激光能量进行二次聚焦，以及良好的循环冷却，可能成为将来激光推力器喷管热防护的备选方案之一。