共查询到18条相似文献,搜索用时 281 毫秒
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用分子动力学方法研究了端口接枝不同数量羟基对扶手椅型和锯齿型单壁碳纳米管弹性模量的影响.结果表明,未接枝的扶手椅型(5, 5),(10,10)管和锯齿型(9, 0),(18, 0)管杨氏模量分别为948,901和804,860GPa.在接枝2—8个羟基情况下,锯齿型单壁碳纳米管拉伸杨氏模量基本不随接枝数量增加发生变化,而扶手椅单壁碳纳米管则不同,接枝状态下的弹性模量比未接枝状态小很多,但接枝一定数量后,其杨氏模量又略增到某一稳定值.分别从接枝后碳纳米管变形电子密度等值线结构、C—C键长和系统结合能变化规律等方面,对单壁碳纳米管弹性模量的接枝效应进行了分析.
关键词:
碳纳米管
羟基
接枝效应
杨氏模量 相似文献
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用分子动力学方法研究了N,O,Si,P,S等5种杂质对扶手椅型(5,5)和锯齿型(9,0)单壁碳纳米管杨氏模量的影响.结果表明:直径为0.678和0.704 nm的扶手椅型(5,5)和锯齿型(9,0)碳纳米管在无掺杂时其杨氏模量分别为948和804 GPa.在掺杂浓度10%以下,碳纳米管的拉伸杨氏模量均随掺杂浓度增加近似呈线性下降规律,下降率以Si掺杂最大,N掺杂最小.对与C同周期的元素掺杂,随原子序数增加碳纳米管的杨氏模量下降率增大;与C不同周期的元素掺杂,碳纳米管的杨氏模量随掺杂浓度增加下降率更大,但
关键词:
碳纳米管
杂质
杨氏模量
分子动力学方法 相似文献
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用分子动力学方法对不同空位缺陷的扶手椅型与锯齿型单壁C纳米管杨氏弹性模量进行了计算和分析. 结果表明:扶手椅型(5, 5), (10,10)和锯齿型(9, 0), (18, 0) 纳米管在无缺陷时其杨氏模量分别为948,901和804,860 GPa. 随管径的增大,扶手椅型和锯齿型单壁C纳米管弹性模量分别减小和增大,表现出完全不同的变化规律. 随着C纳米管中单点空位缺陷的均匀增加,杨氏模量下降,当缺陷比率增加到一定程度时,杨氏模量下降骤然趋缓,形成一下降平台;双空位缺陷对C纳米管杨氏模量的影响与其分布方向有关;随单点空位缺陷间原子数的增加,在轴向上,杨氏模量下降到某一值小幅波动,而在周向上杨氏模量先下降,然后上升到某一稳定值. 随两单点空位缺陷的空间距离进一步增大,杨氏模量又呈微降趋势. 通过分子间σ键与π键特征及缺陷间近程电子云耦合作用规律与空位缺陷内部5-1DB缺陷的形成特点等理论对上述规律进行了分析.
关键词:
空位缺陷
C纳米管
分子动力学
杨氏模量 相似文献
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本文采用分子动力学模拟办法对碳纳米管-聚乙烯复合材料的界面力学特性进行了模拟和分析. 通过对单壁碳纳米管从无定形聚乙烯中抽出过程进行模拟, 研究了界面剪切应力随碳管滑移速度、聚乙烯分子链长和碳纳米管管径之间的变化关系, 并对界面的滑移机理进行了讨论. 模拟结果发现, 随着聚合物分子链长的增加, 界面临界剪切应力有显著增大, 而滑移剪切应力略显增加; 界面临界剪切应力和滑移剪切应力随着碳纳米管管径的增大而明显增加. 本文同时对界面应力的变化机理进行了模拟和讨论. 相似文献
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In this article, mechanical properties of single-walled carbon nanotubes (SWCNTs) with various radiuses under tensile, compressive
and lateral loads are considered. Stress–strain curve, elastic modulus, tensile, compressive and rotational stiffness, buckling
behaviour, and critical axial compressive load and pressure of eight different zigzag and armchair SWCNTs are investigated
to figure out the effect of radius and chirality on mechanical properties of nanotubes. Using molecular dynamic simulation
(MDS) method, it can be explained that SWCNTs have higher Young’s modulus and tensile stiffness than compressive elastic modulus
and compressive stiffness. Critical axial force of zigzag SWCNT is independent from the radius, but that of armchair type
rises by increasing of radius, also these two types show different buckling modes. 相似文献
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Tensile loading of ropes of single wall carbon nanotubes and their mechanical properties 总被引:1,自引:0,他引:1
The mechanical response of 15 single wall carbon nanotube (SWCNT) ropes under tensile load was measured. For 8 of these ropes strain data were obtained and they broke at strain values of 5.3% or lower. The force-strain data are well fit by a model that assumes the load is carried by the SWCNTs on the perimeter of each rope. This model provides an average breaking strength of SWCNTs on the perimeter of each rope; the 15 values range from 13 to 52 GPa (mean 30 GPa). Based on the same model the 8 average Young's modulus values determined range from 320 to 1470 GPa (mean 1002 GPa). 相似文献
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The effects of nickel coating on the mechanical behaviors of armchair single-walled carbon nanotubes (SWCNTs) and their embedded gold 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 SWCNTs obviously decrease after nickel coating. For armchair SWCNTs, the decreased ratio of the Young's moduli of SWCNTs with smaller radius is larger than that of SWCNTs with larger radius. A comparison is made between the response to Young's modulus of a composite with parallel embedded nanotube and the response of a composite with vertically embedded nanotube. The results show that the uncoated SWCNT can enhance the Young's modulus of composite under the condition of parallel embedment, but such improvement disappears under the condition of vertical embedment because the interaction between SWCNT and gold matrix is too weak for effective load transfer. However, the nickel-coated SWCNT can indeed significantly improve the composite behavior. 相似文献
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X. B. Dai H. Merlitz C. X. Wu 《The European Physical Journal B - Condensed Matter and Complex Systems》2006,54(1):109-112
A discrete shell model is proposed to describe the radial
deformation of carbon nanotubes under a hydrostatic pressure and the
radial Young's modulus of (single- or multi-walled) nanotubes is
obtained. It is found that the radial modulus decreases with
increasing tube diameter while increases with increasing number of
layers. The computational results agree well with the previous
results of SWNTs and indicate that the radial modulus of carbon
nanotubes is independent of the Poisson's ratio. 相似文献
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L.C.S. Nunes 《Optics and Lasers in Engineering》2011,49(5):640-646
The aim of this work is to estimate two important material properties of the polytetrafluoroethylene (PTFE) polymer by means of a single experimental test. The displacement fields around a crack tip are used for estimating the modulus of elasticity (or, Young's modulus) and Poisson's ratio. These parameters are evaluated by fitting linear fracture mechanic expression of displacement fields in the vicinity of the crack, for mode I, to the experimental data. Measurements of these displacements are carried out using digital image correlation (DIC) method. In this way, the experimental procedure is conducted by loading a double-edge-cracked plate specimen. In order to validate the results, two available experimental tests have been performed. The modulus of elasticity is determined by means of the tensile test, using a standard test machine. Moreover, the Poisson's ratio is obtained by measuring lateral compressive and longitudinal extensional strain using DIC method. 相似文献
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Using classical molecular dynamics and empirical potentials, we show that the axial deformation of single-walled carbon nanotubes is coupled to their torsion. The axial-strain-induced torsion is limited to chiral nanotubes-graphite sheets rolled around an axis that breaks its symmetry. Small strain behavior is consistent with chirality and curvature-induced elastic anisotropy (CCIEA)-carbon nanotube rotation is equal and opposite in tension and compression, and decreases with curvature and chirality. The large-strain compressive response is remarkably different. The coupling progressively decreases, in contrast to the tensile case, and changes its sign at a critical compressive strain. Thereafter, it untwists with increasing axial strain and then rotates in the opposite direction, i.e., the same sense as under tension. This suggests that the response is now dictated by a combination of nonlinear elasticity and CCIEA. 相似文献
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采用分子动力学模拟方法, 研究了金纳米管沿不同晶向拉伸与压缩载荷下的力学性能, 并分析了金纳米管的半径对其力学行为的影响. 在模拟计算中, 采用镶嵌原子势描述金原子之间的相互作用. 模拟结果表明, 在拉伸及压缩过程中, 不同晶向的金纳米管力学性能相差较大, 在拉伸和压缩载荷下金纳米管<110>向的屈服强度最大; 在三个晶向<100>, <110>, <111>的金纳米管中, <100>晶向的金纳米管其屈服强度和杨氏模量都远远小于其他晶向. 研究结果还发现, 当纳米管的半径小于3.0 nm时, 金纳米管的屈服强度没有大的变化, 而当半径大于3.0 nm后, 随着半径的增大, 其屈服强度明显降低.
关键词:
分子动力学模拟
金纳米管
力学性能 相似文献
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The electronic properties of boron nanotubes with axial strain are investigated by first principle calculations. The band
gaps of the (3, 3) and (5, 0) boron nanotubes are found to be modified by axial strain significantly. We find that the semiconductor-metal
transition occurs for the (3, 3) boron nanotubes with both compressive and tensile strain. While for the (5, 0) boron nanotubes,
only the tensile strain induces the semiconductor-metal transition. These boron nanotubes have the largest gaps under compressive
strain.
相似文献