非简谐振动对石墨烯杨氏模量与声子频率的影响

在哈里森键联轨道法框架下, 考虑到原子的短程相互作用和原子的非简谐振动, 应用固体物理理论和方法, 得到了石墨烯的力常数、杨氏模量、扭曲模量、泊松系数以及声子频率随温度的变化关系, 探讨了非简谐振动对它们的影响. 结果表明: 1)杨氏模量与声子频率等随温度变化并遵从一定的规律, 其中力常数、杨氏模量、扭曲模量随温度升高而增大, 但变化较小; 声子频率随温度升高而增大但变化较快; 泊松系数随温度升高而较快地减小; 2)石墨烯原子具有沿键长方向的纵振动和垂直键长方向的横振动, 但以纵振动为主, 纵振动的非简谐效应远大于横振动, 横振动的简谐系数ε₀' 和第二非谐系数ε₂' 均小于纵振动的相应值ε₀,ε₂; 比值为ε₀/ε₀' ≈ 8.477,ε₂/ε₂' ≈ 156; 3)若不考虑非简谐振动项, 则石墨烯的力常数、杨氏模量和扭曲模量、泊松系数、声子频率均为常量, 与实验不符合; 同时考虑到原子的第一、二非简谐振动项后, 它们均随温度升高而变化, 而且温度愈高, 原子振动的非简谐效应愈显著. 本文的结果与文献的实验结果符合较好.     

单层与双层石墨烯的光学吸收性质研究

采用紧束缚模型分别描述单层、双层石墨烯的能带结构, 利用光子-电子相互作用的二阶微扰理论分别计算单光子和双光子吸收系数.计算结果表明: 单层石墨烯单光子吸收系数为常数, 约为6.8×10⁷ m^-1, 即单层石墨烯对入射光的吸收率约为2.3%; 双层石墨烯的单光子吸收比单层石墨烯的单光子吸收强, 且随入射光波长呈分段性变化.单层石墨烯的双光子吸收系数与波长λ⁴成正比; 双层石墨烯双光子吸收系数在红外波段(～ 3100 nm处)有一个很强的共振吸收峰. 研究结果可为石墨烯材料在光电子器件的研究和制作方面提供指导. 关键词： 石墨烯 光学吸收 紧束缚模型     

掺杂单晶硅纳米薄膜杨氏模量的多尺度理论模型

硅纳米材料物理性能的研究对其在半导体技术中的应用是十分重要的. 而掺杂有利于改善硅纳米材料的物理特性, 提高应用价值, 所以本文基于半连续体模型运用Keating形变势, 通过模型计算, 研究了不同位置及不同掺杂浓度的单晶硅纳米薄膜[100]方向的杨氏模量, 分析了掺杂浓度及掺杂位置不同时硅膜杨氏模量与膜厚关系, 结果表明, 与纯硅膜杨氏模量相比, 不同位置的掺杂对硅膜杨氏模量的影响并不明显, 不同浓度的掺杂对硅膜杨氏模量的影响较小. 而随着硅膜厚度的不断增加, 掺杂硅膜杨氏模量与纯硅膜杨氏模量的变化趋势一致, 特别是较小尺寸时的硅膜杨氏模量变化较大. 说明影响硅膜杨氏模量的主要因素是硅膜厚度. 该计算结果对研究硅纳米材料的其他力学特性有一定的参考价值, 也为进一步研究掺杂对纳米硅材料力学性能的影响提供一种全新思路.     

石墨烯封装单层二硫化钼的热稳定性研究

将单层二硫化钼用石墨烯进行封装,构造了石墨烯和二硫化钼的范德瓦耳斯异质结构,并且分别在氩气（Ar）和氢气（H₂）氛围下,详细研究了被封装的二硫化钼的热稳定性.结果表明：在氩气氛围中,石墨烯封装的二硫化钼在400–1000℃下一直保持稳定,而石墨烯和氧化硅上裸露的二硫化钼在1000℃时几乎全部分解;在氢气氛围中,石墨烯封装的二硫化钼在400–1000℃下一直稳定存在,而石墨烯和氧化硅上裸露的二硫化钼在800℃下已经完全分解.综上可得,在氩气和氢气的氛围下,被石墨烯封装的二硫化钼的热稳定性得到了显著的提高.该研究通过用石墨烯将单层的二硫化钼进行封装以提高其热稳定性,在未来以单层二硫化钼作为基础材料的电子器件中,可以保证其在高温下能够正常工作.该研究也为提高其他二维材料的热稳定性提供了一种可行的方法和思路.     

缺陷位置对单层石墨烯拉伸形变的影响

采用AIREBO势函数,对含有多种空位缺陷的单层石墨烯进行分子动力学拉伸模拟,计算不同空位缺陷的位置和排布结构对单层石墨烯应力-应变的影响.结果表明：石墨烯拉伸过程中空位缺陷对其力学性能影响较大.石墨烯内缺陷位置、缺陷排布对拉伸过程中发生的撕裂现象有不同程度的影响.对比分析发现,远离石墨烯边界的空位缺陷对其力学稳定性影响较大.通过控制石墨烯中缺陷的位置,可实现对其力学性能的调控.     

单层石墨烯片的非线性板模型

基于实验得到的非线性本构关系和板理论,本文建立了包含三次及五次非线性项的单层石墨烯片的板动力学模型.针对四边简支矩形板,使用Ritz法研究了在板中点作用集中力时的静力弯曲,以及边界均匀受力时的静力屈曲问题.结果显示,基于非线性本构关系的板模型能很好的描述单层石墨烯片的力学行为,而且模型中的五次非线性项对结构的弯曲变形有显著影响.     

CCD测量杨氏模量的研究

本文研究ＣＣＤ在杨氏模量测量中的应用。ＣＣＤ可实现杨氏模量的自动化高精度测量，比传统的测量方法优越。     

卧式杨氏模量测量仪

一种卧式杨氏模量测量仪,能横卧于实验桌上,可同时用光杠杆-望远镜法和千分尺法两种方法进行测量,并应用CCD电子显示系统,使望远镜的读数变的显而易见。     

金属的杨氏模量测定研究

金属丝在拉伸力的作用下长度会发生微小变化,金属丝长度的微小变化会使其电阻同时发生微小改变,利用双臂电桥测量低阻值电阻的原理测金属丝电阻的微小变化量,再通过相应的公式求得被测金属丝的杨氏模量,该方法简便,测量准确.     

卧式杨氏模量测量仪

针对传统杨氏模量测量仪的不足,设计了卧式杨氏模量测量仪.该仪器采用千分表直接测量金属丝伸长量,提高了测量精度.     

Thermal stability and Young's modulus of mechanically exfoliated flexible mica

In recent years, mica has been successfully used as a substrate for the growth of flexible epitaxial ferroelectric oxide thin films. Here, we systematically investigated the flexibility of mica in terms of its thickness, repeated bending/unbending, extremely hot/cold conditions, and successive thermal cycling. A 20-μm-thick sheet of mica is flexible even up to the bending radius of 5 mm, and it is durable for 20,000 cycles of up- and down-bending. In addition, the mica shows flexibility at 10 and 773 K, and thermal cycling stability for the temperature variation of ca. 400 K. Compared with the widely used flexible polyimide, mica has a significantly higher Young's modulus (ca. 5.4 GPa) and negligible hysteresis in the force-displacement curve. These results show that mica should be a suitable substrate for piezoelectric energy-harvesting applications of ferroelectric oxide thin films at extremely low and high temperatures.     

分子动力学研究表面缺陷对硅纳米线杨氏模量的影响

硅纳米线因受量子尺寸效应与表面效应的影响而具有奇特的力、电及其耦合特性,成为了纳米电子器件的核心构件.然而在硅纳米线的制备过程中,表面产生缺陷不可避免.因此本文采用分子动力学方法着重研究了表面缺陷浓度对不同横截面形状(正方形、六角形和三角形)的[110]晶向和[111]晶向硅纳米线杨氏模量的影响.研究结果表明,当硅纳米线仅有单一表面缺陷时,不同晶向硅纳米线的杨氏模量均随表面缺陷浓度增加而迅速单调减小.当表面缺陷浓度为10%时,杨氏模量的减小幅度在10%-20%之间,减小幅度的差异与硅纳米线的晶向以及横截面形状密切相关.当存在多个表面缺陷时,杨氏模量随着缺陷浓度的增加表现出了不同程度的波动趋势.三角形截面硅纳米线的杨氏模量波动幅度最大,正方形截面的波动较小,即表面缺陷分布的不同对正方形截面硅纳米线的杨氏模量影响较小,这表明表面缺陷的影响与其分布及硅纳米线的横截面形状密切相关.通过与实验结果对比,本文的研究结果揭示了表面缺陷是导致硅纳米线杨氏模量实验值变小的重要因素,因此在表征硅纳米线的力学性能时,需要考虑表面缺陷的影响.     

Large variation in Young's modulus of carbon nanotube yarns with different diameters

Twist-spun carbon nanotube (CNT) yarns are composed of numerous CNTs and their bundles with entangled and twisted structures. In this paper, we studied the mechanical properties of CNT yarns. The individual CNT, a component of yarn, is well known to have an extremely high mechanical strength. However, CNT yarns are very flexible and relatively free to transform their shapes, showing the potential for application in the design of wearable devices. Since CNT yarns have two opposing characteristics at the same time, a wide range of Young's modulus can be achieved by simply changing the geometrical structure while using the same fabrication process. We also suggest that CNT yarns can be utilized as the base material for several applications that require different stresses in a structure, such as bioimplants or foldable devices.     

Young's modulus of ZnO microwires determined by various mechanical measurement methods

The mechanical properties of ZnO microwires have been studied using three different methods: quasi-static flexural measurements using atomic force microscopy, static measurements using a nano indenter, and dynamic flexural measurements using optical interferometry. ZnO microwires were synthesized by chemical vapor deposition method, and the crystal structure and quality were examined using x-ray diffraction and photoluminescence spectroscopy. The Young's moduli were estimated using the measurement results from the three methods, and they showed consistent values in the range 67.5–79.4 GPa for microwires with diameters of 1.8 μm ± 100 nm.     

Young's Modulus Characterization of Nano-Level Silicon Nanomembrane

Silicon nanomembrane (SiNM) has drawn great attention for the application in nanoelectrical devices as it shows excellent flexibility and is compatible with the integrated circuit process. The mechanical property measurement of the SiNM with nanoscale thickness is critical. A suspended SiNM (40 nm thick) for mechanical measurements is fabricated by transferring a chemically etched ultrathin monocrystalline silicon film from silicon on insulator wafer to a substrate with a multi-hole array. And then, the atomic force probe is utilized to load force on the free-standing SiNM to obtain a force deflection curve, and then the Young's modulus of such floating SiNM can be directly calculated based on the large deflection plane model. It shows that the Young's modulus of such SiNM is basically consistent with that of the bulk silicon. However, the SiNMs’ floating area significantly affects the results, i.e., the Young's modulus varies with the ratio of the suspended area diameter (i.e., hole diameter) to the film thickness. The Young's modulus is independent of hole diameter when the ratio is greater than 425. According to this relationship, the variation of Young's modulus can be predicted for arbitrary thick SiNMs and any transferable nanofilms.     

The influence of tilt grain boundaries on the mechanical properties of bicrystalline graphene nanoribbons

The mechanical properties of bicrystalline graphene nanoribbons with various tilt grain boundaries (GBs) which typically consist of repeating pentagon–heptagon ring defects are investigated based on the method of molecular structural mechanics. The GB models are constructed via the theory of disclinations in crystals, and the elastic properties and ultimate strength of bicrystalline graphene nanoribbons are calculated under uniaxial tensile loads in perpendicular and parallel directions to grain boundaries. The dependence of mechanical properties is analyzed on the chirality and misorientation angles of graphene nanoribbons, and the experimental phenomena that Young's modulus and ultimate strength of bicrystalline graphene nanoribbons can either increase or decrease with the grain boundary angles are further verified and discussed. In addition, the influence of GB on the size effects of graphene Young's modulus is also analyzed.     

石墨烯纳米带电极区N掺杂电子输运性质研究

运用密度泛函理论和非平衡格林函数结合的方法,研究电极区N掺杂对扶手椅型石墨烯纳米带电子输运特性的影响.结果表明,与本征扶手椅型石墨烯纳米带电流-电压曲线相比,宽度为7的石墨烯纳米带电流-电压曲线表现出明显的不对称性,其中心N掺杂表现强烈的整流特性,整流系数达到102数量级,且将N原子从电极区中心位置移动到边缘,整流特性减弱.研究结果表明宽度为7的扶手椅型石墨烯纳米带出现强整流现象的原因主要是负向偏压下能量窗内没有透射峰引起的,该研究结果对将来石墨烯整流器件的设计具有重要的意义.