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.     

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.     

钨/石墨烯/钨面向等离子体复合材料力学与热学及耐辐照性能衰减的第一性原理计算

通过第一性原理计算研究了钨/石墨烯/钨复合材料相比于纯钨金属在力学与热学性质方面的变化,并用氦原子-空位缔合缺陷模拟核聚变辐照损伤评估等离子体辐照条件下的性能。计算结果表明：钨/石墨烯/钨复合材料的体积弹性模量、杨氏模量与剪切模量呈现一定程度的下降,但是提升了钨基材料的延展性;钨/石墨烯/钨复合材料的热膨胀系数有所增加,但是具有较高的最小热导率。本文阐述了石墨烯界面层可以对基体杂质与缺陷进行吸附的独特机制,通过这种机制,钨/石墨烯/钨复合材料在力学、热膨胀系数以及最小热导率有更低程度的衰减,这显示了钨/石墨烯/钨复合材料在抗辐照性能方面具有较大的应用潜力。     

Elastic behavior of bilayer graphene under in-plane loadings

Due to its many superior properties, bilayer graphene is expected to serve as a proper candidate in various applications, and further provokes intensive research on how it deforms. Based on atomistic simulations, the elastic behavior of bilayer graphenes, including fracture under tension and buckling under compression, is investigated under in-plane loadings. The elastic property, e.g. Young's modulus and fracture strain, of either armchair or zigzag graphene is sensitive to both chirality and loading direction when tension is applied. However, the armchair-zigzag bilayer graphene with mixed chirality has no dependency on loading direction and its tensile rupture process is in a step-by-step manner. Under different loading histories, the bilayer graphene also exhibits quite different mechanical response. These results are useful for both further investigation and potential application of graphene in nano-electromechanical systems.     

Tensile properties of microtubules: A study by nonlinear molecular structural mechanics modelling

A nonlinear molecular structural mechanics (MSM) model is proposed in this paper for studying the tensile properties of microtubules (MTs). In the nonlinear MSM models, the interactions between tubulin monomers in MTs are treated as nonlinear axial and torsional springs, whose stiffness coefficients are extracted from all-atom molecular dynamics simulations. The Young's modulus and fracture properties of MTs under tension extracted from the present nonlinear MSM models are found to agree well with the existing simulation and experiment results, which shows the efficiency and accuracy of the proposed nonlinear MSM models. In addition, the nonlinear MSM models are also extended to investigate the tensile properties including Young's modulus and fracture strain of MTs possessing lattice defects. The results obtained from nonlinear MSM models are utilized to develop a predictive equation for quickly predicting the tensile properties of MTs with different lattice defect levels.     

单层石墨烯杨氏模量的理论模型

石墨烯力学性能的研究对其在半导体技术中的应用是十分重要的,本文基于半连续体模型并结合石墨烯纳米结构特性,通过对原子的描述构建了石墨烯形变分量和位移分量的新关系,从而给出了单层石墨烯结构形变能,并计算了不同尺寸单层石墨烯的杨氏模量值.通过对不同方向杨氏模量的分析,讨论了单层石墨烯的手性行为.结果表明:随着尺寸的增加,单层石墨烯两个方向的杨氏模量分别趋于0.746 TPa和0.743 TPa,当尺寸相同时,两方向杨氏模量的最大差值不超过0.003 TPa,此结果与文献报道结果相符.在小应变情况下,单层石墨烯薄膜呈各向同性,且薄膜尺寸变化对该特性影响不大.该计算结果对研究石墨烯的其它力学特性提供一定的参考价值.     

First-principles study of electronic and elastic properties of Stone–Wales defective zigzag carbon nanotubes

The interaction and coupling between the electrical, mechanical properties and formation energy for SW defective (10,0) carbon nanotube is studied in density functional theory. The investigated configurations include the axial and circumferential orientations for single defect as well as four distribution types for double ones. The more stable defective configurations, namely, SW-I configurations for single SW defective carbon nanotube and II–II-(2) and I–I ones for double SW defective tubes are related to high symmetry distribution of the defects. Moreover, we found that the σ^?–π^* hybridization induced by curvature effect causes the semiconductor to metal transition for double axial SW defects case. Young's modulus reduction of SW defective carbon nanotube with respect to defect-free one is less than 8%. The energy bands and Young's moduli of double SW defective tubes are mostly affected by the defect distribution and concentration but insensitive to the circumferential distance between the double defects.     

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.     

Molecular dynamics simulation of deformation and fracture of graphene under uniaxial tension

The paper reports on molecular dynamics simulation of deformation and fracture of graphene under uniaxial tension. Dependences of Young’s modulus, critical force and fracture strain on the strain rate, temperature and angle between the tension direction and the graphene lattice are derived. The effect of defects on fracture of graphene is studied.     

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.     

Fracture analysis of monolayer graphene sheets with double vacancy defects via MD simulation

Carbon nanostructures such as carbon nanotubes (CNTs) and graphene sheets have attracted great attention due to their exceptionally high strength and elastic strain. These extraordinary mechanical properties, however, can be affected by the presence of defects in their structures. When a material contains multiple defects, it is expected that the stress concentration of them superposes if the separation distances of the defects are low, which causes a more reduction of the strength. On the other hand, it is believed that if the defects are far enough such that their affected areas are distinct, their behavior is similar to a material with single defect. In this article, molecular dynamics (MD) is used to explore the influence of separation distance of double vacancy defects on the mechanical properties of single-layered graphene sheets (SLGSs). To this end, critical stress and strain of SLGSs containing double vacancy with different distances are determined and the results are compared with those of perfect SLGSs and graphene sheets with single vacancy defect. The results reveal that the ultimate strength of the SLGS with double vacancy tends to the one with a single vacancy when the separation distance becomes further. In this regard, the threshold distance beyond which double defects behave like a single one is examined. Finally, Young’s modulus of perfect, single and double vacancy defected graphene sheets with different separation distances is determined. It is concluded that this property is slightly affected by the separation distance.     

Mechanical properties of Co-Si-B amorphous alloys

The ternary amorphous systems Co_xSi₅B_95?x with 7070Si _y B_30?y with 5<y<18 were studied for their mechanical properties at room temperature. Structure sensitive parameters as density, Young's modulus, micro-hardness and crystallization temperature were investigated as a function of Co and Si contents. The value of density increases with higher Co content but not linearly as for Co-B. Young's modulus, micro-hardness and crystallization temperature decrease with increasing Co concentration. The packing fractionη was calculated using 12-coordinated Goldschmidt atomic radii. It is shown that changes in the proportions of metalloids contents in the alloys have more significant influence on the atomic structure and therefore on the mechanical properties than changes of Co content. The maximum tensile elastic strain for the Co-Si-B system was estimated. Influence of magnetic moment on Young's modulus is discussed.     

Theoretical investigation on electronic structure and mechanical properties of cubic crystallographic structures with point defects in Al-based alloys

Electronic structure and mechanical properties of cubic crystallographic structures with point defects in Al-based alloys are investigated using the first-principles calculations. Equilibrium structural parameters and mechanical parameters such as bulk modulus, shear modulus, Young's modulus, Poisson's ratio and anisotropy are calculated and agreed well with experimental values. Effects of point defects on the electronic structures and mechanical properties of such cubic phases are further analyzed and discussed in view of the charge density and the density of states.     

Deformation and fracture in graphene with divacancies of the 555–777 type

The deformation and fracture of graphene sheets containing 555–777 defects have been investigated by molecular dynamics simulations. Each such defect is a divacancy forming a localized configuration of three pentagonal and three septangular cells of carbon atoms in a hexagonal graphene lattice. An emphasis is made on the influence of 555–777 defects in graphene on its mechanical characteristics (stress–strain curve, uniaxial tensile strength, and maximum elastic strain).     

Influence of temperature on tensile and fatigue behavior of nanoscale copper using molecular dynamics simulation

The tensile and fatigue behavior of nanoscale copper at various temperatures has been analyzed using molecular dynamics simulation. The stress–strain curve for nanoscale copper was obtained first and then the Young's modulus of the material was determined. The modulus was larger than that obtained by previous studies and decreased with increasing temperature. From the fatigue test, the cyclic stress–number of cycles curve was obtained and the stress increased with increasing temperature. Furthermore, the ductile fracture configuration was observed in the fatigue testing process under the lower applied stress. It was also observed that nanoscale copper appears to have a fatigue limit of 10⁵ cycles.     

Molecular dynamics simulation on mechanical properties of crystalline CoSb3 with vacancy defect

The present work has investigated the tensile mechanical behavior of the skutterudite CoSb₃ single-crystal in the presence of antimony vacancies, since the antimony atoms in CoSb₃ are active and are usually easy to lose in practice. The molecular dynamics simulation method is employed. The vacancy atoms, whose fraction is limited up to 5%, are chosen randomly. The virtual uniaxial tension is carried out by strain controlling along a principal crystallographic direction at 300 K. The specimens with vacancies show similar stress–strain response features to there of the perfect crystal. However, the effective Young's modulus decreases linearly with the increase of the vacancy content, and the ultimate strength drops substantially from no vacancy to even a small vacancy fraction. Temperature dependence of the simulation results is also considered. Both Young's modulus and the ultimate strength exhibit an approximately linear reduction with increasing temperature for a specific vacancy fraction, and moreover, the reduction rate is comparable for different vacancy fractions. The Vacancy distribution effect is briefly discussed as well. As the vacancy concentration becomes uniform, the ultimate strength of the material would be promoted significantly.     

Mechanical Characterization of Protein Crystals

The mechanical properties (critical stress intensity factor, hardness and Young's modulus) of 4 crystalline materials (two proteins, lysozyme and glucose isomerase and two non‐proteins, glutamic acid and potassium sulphate) were measured with an indentation technique. It was found that the mechanical properties of lysozyme crystals depend on their state – dried, partly dried and moisture saturated – and their surroundings. The hardness, Young's modulus and the critical stress intensity factor of lysozyme crystals were observed to be much lower than those for the tested non‐proteins, leading to the conclusion that crystalline lysozyme is comparatively more fragile and softer. In combination the mechanical properties of lysozyme and the non‐proteins indicated that these materials were fairly brittle. Mechanical properties for crystals of the other protein, glucose isomerase, could not be quantified by indentation. However, qualitatively crystalline glucose isomerase was found to be more ductile and less fragile than crystalline lysozyme. The experimental findings were interpreted in terms of relative susceptibility to attrition and secondary nucleation in stirred industrial crystallizers.     

Temperature-dependent elastic moduli of lead telluride-based thermoelectric materials

In the open literature, reports of mechanical properties are limited for semiconducting thermoelectric materials, including the temperature dependence of elastic moduli. In this study, for both cast ingots and hot-pressed billets of Ag-, Sb-, Sn- and S-doped PbTe thermoelectric materials, resonant ultrasound spectroscopy (RUS) was utilized to determine the temperature dependence of elastic moduli, including Young's modulus, shear modulus and Poisson's ratio. This study is the first to determine the temperature-dependent elastic moduli for these PbTe-based thermoelectrics, and among the few determinations of elasticity of any thermoelectric material for temperatures above 300 K. The Young's modulus and Poisson's ratio, measured from room temperature to 773 K during heating and cooling, agreed well. Also, the observed Young's modulus, E, versus temperature, T, relationship, E(T) = E ₀(1–bT), is consistent with predictions for materials in the range well above the Debye temperature. A nanoindentation study of Young's modulus on the specimen faces showed that both the cast and hot-pressed specimens were approximately elastically isotropic.     

Reverse analysis in depth-sensing indentation for evaluation of the Young's modulus of thin films

This paper presents an approach to reverse analysis in depth-sensing indentation of composite film/substrate materials, which makes use of numerical simulation. This methodology allows the results of experimental hardness tests, acquired with pyramidal indenter geometry, to be used to determine the Young's modulus of thin film materials. Forward and reverse analyses were performing using three-dimensional numerical simulations of pyramidal and flat punch indentation tests to determine the Young's modulus of the thin films. The pyramidal indenter used in the numerical simulations takes into account the presence of the most common imperfection of the tip, so-called offset. The contact friction between the Vickers indenter and the deformable body is also considered. The forward analysis uses fictitious composite materials with different relationships between the values of the Young's modulus of the film and substrate. The proposed reverse analysis procedure provides a unique value for the film's Young's modulus. Depending on material properties, the value of the Young's modulus of the film can be more or less sensitive to the scatter of the experimental results obtained using the depth-sensing equipment. The validity of the proposed reverse analysis method is checked using four real cases of composite materials.     

Strain-rate effects on hardness of glassy polymers in the nanoscale range. Comparison between quasi-static and continuous stiffness measurements

Strain rate effects on Hardness and Young's modulus of two glassy polymers, poly(diethylene glycol bis allyl carbonate) (CR39) and bisphenol-A polycarbonate (PC), were studied in the nanoscale range. Before analyzing material behaviors, we focused on a particular phenomenon prevailing at the first stage of the contact between the surface of these polymers and the Berkovitch diamond tip used in the experiments, leading to an apparent increase of the tip defect (i.e., the missing tip of the diamond from having a shape equivalent to a perfect cone). The common methods based on calibration functions of the tip appear to be inaccurate to calculate correctly the contact area at the nanoscale range for these polymers. A new method based on Loubet et al.'s model to calculate the contact area by taking account of the apparent tip defect is proposed. The hardness values obtained this way were compared to the compressive yield stress using Tabor's relationship. A hardness-yield stress ratio close to 2.0, as expected on such polymers, was found. A strain-rate effect on the load-depth curve for these two polymers is interpreted as an increase of the hardness with the strain rate. The results from quasi-static and dynamic (the continuous stiffness method) measurements are compared. The strain-rate effect on Young's modulus in dynamic conditions should be taken into account in the hardness calculation.