碳纳米管内金纳米线的结构与热稳定性

采用分子动力学模拟方法, 研究了填充在(8,8)单壁碳纳米管内的Au纳米线的结构和热稳定性. 研究表明, 经高温退火至室温, Au在碳纳米管内能生成多样而稳定的结构上明显区别于自由状态Au纳米线的壳层螺旋结构Au纳米线, 其螺旋结构会随着温度的变化而转变. 束缚在碳纳米管内的壳层螺旋结构Au纳米线有非常好的热稳定性, 稳定温度高于块体Au晶体的熔化温度. 关键词： 纳米线 碳纳米管 热稳定性 分子动力学模拟     

碳纳米管-硅纳米线复合结构的形成和热稳定性

通过分子动力学方法模拟了在碳纳米管内填充一定数目的半导体元素硅形成碳纳米管-硅纳米线复合结构的过程,并采用Lindemann指数研究了这种复合结构的热稳定性．计算结果表明,当考虑碳纳米管和硅纳米线轴向方向的周期性边界条件之后,在C（13,0）和C （14,0）碳纳米管内能够形成亚稳结构的硅纳米线Si₁₆NW和Si₂₀NW,从而获得一种碳纳米管-硅纳米线的新型复合结构．通过计算这种复合结构的Lindemann指数,可以看到由于碳纳米管的保护作用,碳纳米管包裹的硅纳 关键词： 复合结构 纳米线 碳纳米管 分子动力学     

模拟研究碳纳米管的热稳定性质

运用分子动力学方法具体模拟研究单个碳纳米管（CNTs）在加热过程中的结构变化．选择多组不同结构的单壁碳纳米管（SWCNTs）和双壁碳纳米管（DWCNTs）作为研究对象,加热温度从室温开始到4000 K,压强保持为1 atm．结果表明单壁碳管中手性型结构热稳定性最好,其次是扶手椅型和锯齿型,当手性角相同时,直径大的热稳定性更高;对于双壁碳管,研究表明当双壁中至少之一为手性结构时其热稳定好,而内外壁均为锯齿结构的稳定性最差,该结果进一步支持了有关单壁碳管的结论;还从理论上探索了描述结构热稳定性的方式,并在键层 关键词： 单壁碳纳米管 双壁碳纳米管 分子动力学方法 热稳定性能     

碳纳米管内Ni纳米线的螺旋度与热稳定性研究

本文采用分子动力学模拟方法研究了扶手型碳纳米管包裹Ni纳米线的复合结构, 主要讨论内部Ni纳米线的螺旋度和热稳定性.结果表明, Ni纳米线为多壳层螺旋结构, 各壳层是由多条Ni原子链螺旋而成,不同层的螺旋度不同,内层的螺旋度明显大于外层. 当每层的Ni原子链条数为3的整数倍时,其螺旋度最大. Ni纳米线的螺旋度与碳纳米管的管径相关,各层螺旋度的大小随管径的增加有明显的周期性变化. 碳纳米管对Ni纳米线有很好的保护作用,即使是高温对Ni纳米线的结构及螺旋度也影响很小.     

碳纳米管表面硅纳米颗粒的结构与热稳定性

利用分子动力学方法研究了碳纳米管表面硅颗粒的结构和热稳定性.发现随着温度的增加,碳纳米管表面硅颗粒结构发生了由笼状结构到帐篷状结构的变化.碳管表面的硅颗粒在熔点附近或更高的温度下,结构变得无序,并沿着碳纳米管轴向方向伸长.此外,通过对比分析碳纳米管表面硅颗粒与自由条件下硅颗粒Lindemann指数的变化,发现碳纳米管表面的硅纳米颗粒熔点要低于自由条件下硅纳米颗粒的熔点.     

碳纳米管封装Si20团簇的热稳定性研究

用分子动力学方法模拟一种特殊结构Si20 (表面异构的硅十二面体结构)填充到不同管径的扶手椅型碳纳米管中组成复合结构的热稳定性。通过能量分析和定量统计缺陷多边形数量等方法来研究这种结构在碳纳米管中的稳定性和结构演变情况。研究发现Si20的热稳定性和碳纳米管的直径关系密切;其在CNT(15, 15)中的热稳定性最好,当管径逐渐增加时,其热稳定性呈下降趋势;直至管径增加到CNT(21, 21),碳纳米管对Si20的空间限制作用变得很小,以至于不足以维持Si20的稳定。此外,Si原子因热振动替换碳纳米管中C原子而形成十二边形缺陷,这对碳纳米管的热稳定性有着明显的降低作用。     

碳纳米管封装表面异构Si20融化的结构演变

采用分子动力学方法模拟一种硅的特殊结构（表面异构的硅十二面体结构）填充到扶手型单壁纳米管组成的复合结构的加热过程,通过可视化,键角分布,二面角分布等分析方法来研究这种结构在碳纳米管中的稳定性和结构演变情况。研究发现这种结构在碳纳米管中是非常稳定的,并且随着温度的升高,硅纳米团簇的四面体结构开始减少,近邻原子数目有所增加,但不超过8个。该复合结构是由二十个四面体组成的正十二面体,通过模拟分析可知这种结构具有相当高的稳定性,一部分原因是正四面体的单臂纳米管比较稳定,对十二面体结构的硅起了一定的保护作用;另一部分原因是Si20的正十二面体本身具有较高稳定度,这一点我们通过可视化软件发现这种团簇是缩成一团而并不是从中间裂开观察得到。     

硅纳米颗粒在碳纳米管表面生长的分子动力学模拟

采用分子动力学模拟方法研究了硅纳米颗粒在碳纳米管上的生长，并分析了这种复合材料的基本结构.研究表明，由于硅原子和碳纳米管之间的相互作用以及碳纳米管的巨大的表面曲率，硅原子在碳纳米管表面不是形成覆盖碳纳米管的二维薄膜，而是生成具有三维结构的硅纳米颗粒.小纳米颗粒的结构和无基底条件下生成的颗粒结构基本一致.对于大纳米颗粒，不同于无基底条件下形成的球状纳米晶体硅结构，硅纳米颗粒沿管轴方向伸长，其结构为类似于硅晶体的无定形网络结构. 关键词： 纳米颗粒 碳纳米管 硅 分子动力学模拟     

5.5 GPa下碳纳米管的热稳定性研究

 利用X射线衍射和透射电子显微镜研究了碳纳米管在5.5 GPa下的热稳定性问题。根据以往的研究在常压真空条件下碳纳米管的热稳定性非常好，其结构在2 800 ℃以下可能并不发生变化。实验中发现，虽然在5.5 GPa压力下冷压作用后碳纳米管的微结构没有明显的改变，但在950 ℃既开始发生改变，转变成类巴基葱和类条带结构，而在1 150 ℃其结构转变成石墨结构。高压是这种转变的主要原因，高压可以促使碳纳米管管结构的破裂，从而减小了它的热稳定性。     

单壁碳纳米管内流体流动的手性效应

纳米尺度范围内流道分子结构形成的粗糙度将会影响其中的流体流动。本文采用分子动力学方法,以氩为工质,模拟了不同手性的单壁碳纳米管（SWCNT）内流体的流动。结果表明：由于范德瓦耳斯力的作用,流体分子与壁而间有一定的距离。可以看出在壁面附近有两个明显的分层,这是纳米流动中持有的流体密度分层现象。由于不同手性碳纳米管的分子排...     

Structure, stability, and motion of dislocations in double-wall carbon nanotubes

In this paper,a novel double-wall carbon nanotube(DWCNT) with both edge and screw dislocations is studied by using the molecular dynamics(MD) method.The differences between two adjacent tubule indexes of armchair and zigzag nanotubes are determined to be 5 and 9,respectively,by taking into account the symmetry,integrality,and thermal stability of the composite structures.It is found that melting first occurs near the dislocations,and the melting temperatures of the dislocated armchair and zigzag DWCNTs are around 2600 K-2700 K.At the premelting temperatures,the shrink of the dislocation loop,which is comprised of edge and screw dislocations,implies that the composite dislocation in DWCNTs has self-healing ability.The dislocated DWCNTs first fracture at the edge dislocations,which induces the entire break in axial tensile test.The dislocated DWCNTs have a smaller fracture strength compared to the perfect DWCNTs.Our results not only match with the dislocation glide of carbon nanotubes(CNTs) in experiments,but also can free from the electron beam radiation under experimental conditions observed by the high resolution transmission electron microscope(HRTEM),which is deemed to cause the motion of dislocation loop.     

Thermal stability of silicon nanowires: atomistic simulation study

Using the Stillinger--Weber (SW) potential model, we investigate the thermal stability of pristine silicon nanowires based on classical molecular dynamics (MD) simulations. We explore the structural evolutions and the Lindemann indices of silicon nanowires at different temperatures in order to unveil atomic-level melting behaviour of silicon nanowires. The simulation results show that silicon nanowires with surface reconstructions have higher thermal stability than those without surface reconstructions, and that silicon nanowires with perpendicular dimmer rows on the two (100) surfaces have somewhat higher thermal stability than nanowires with parallel dimmer rows on the two (100) surfaces. Furthermore, the melting temperature of silicon nanowires increases as their diameter increases and reaches a saturation value close to the melting temperature of bulk silicon. The value of the Lindemann index for melting silicon nanowires is 0.037.     

Molecular dynamics studies on the thermal conductivity of single-walled carbon nanotubes

We have studied the thermal conductivity of single-walled carbon nanotubes (SWCNTs) using the NEMD method. The results indicate that the thermal conductivity values are not profoundly influenced by the specific simulation-technique used in the MD simulations. Some possible reasons, which could be responsible for the discrepancy on thermal conductivity values of SWCNTs in the literatures, are discussed.      

Influence of chirality on the thermal conductivity of single-walled carbon nanotubes

The influence of chirality on the thermal conductivity of single-walled carbon nanotubes(SWNTs) is discussed in this paper, using a non-equilibrium molecular dynamics(NEMD) method. The tube lengths of the SWNTs studied here are 20, 50, and 100 nm, respectively, and at each length the relationship between chiral angle and thermal conductivity of a SWNT is revealed. We find that if the tube length is relatively short, the influence of chirality on the thermal conductivity of a SWNT is more obvious and that a SWNT with a larger chiral angle has a greater thermal conductivity. Moreover, the thermal conductivity of a zigzag SWNT is smaller than that of an armchair one. As the tube length becomes longer, the thermal conductivity increases while the influence of chirality on the thermal conductivity decreases.     

Structure of Lennard–Jones nanowires encapsulated by carbon nanotubes

Molecular dynamics simulations have been performed to investigate the structures of Lennard–Jones(LJ) nanowires(NWs) encapsulated in carbon nanotubes(CNTs). We find that the structures of NWs in a small CNT only adopt multi-shell motifs, while the structures of NWs in a larger CNT tend to adopt various motifs. Among these structures, three of them have not been reported previously. The phase boundaries among these structures are obtained regarding filling fractions, as well as the interaction between NWs and CNTs.     

Thermal conductivity of multi-walled carbon nanotubes:Molecular dynamics simulations

Heat conduction in single-walled carbon nanotubes(SWCNTs) has been investigated by using various methods, while less work has been focused on multi-walled carbon nanotubes(MWCNTs). The thermal conductivities of the double-walled carbon nanotubes(DWCNTs) with two different temperature control methods are studied by using molecular dynamics(MD) simulations. One case is that the heat baths(HBs) are imposed only on the outer wall, while the other is that the HBs are imposed on both the two walls. The results show that the ratio of the thermal conductivity of DWCNTs in the first case to that in the second case is inversely proportional to the ratio of the cross-sectional area of the DWCNT to that of its outer wall. In order to interpret the results and explore the heat conduction mechanisms, the inter-wall thermal transport of DWCNTs is simulated. Analyses of the temperature profiles of a DWCNT and its two walls in the two cases and the interwall thermal resistance show that in the first case heat is almost transported only along the outer wall, while in the second case a DWCNT behaves like parallel heat transport channels in which heat is transported along each wall independently.This gives a good explanation of our results and presents the heat conduction mechanisms of MWCNTs.     

稀有气体原子在纳米碳管中的周期性振荡

采用TLHT势和经典分子动力学方法研究了稀有气体原子进入单壁纳米碳管(SWCNT)的动力学过程，计算得出SWCNT能吸入稀有气体原子(He，Ne，Ar，Kr，Xe)的管径阈值r₀分别为6.3 ?，7.0 ?，8.6 ?，8.6 ?，8.6 ?，同时计算了对应的每种稀有气体原子能封装在不同管径的SWCNT中的最大初始动能E_k0.计算给出有趣的结果是封装在纳米碳管中的稀有气体原子在管中不停地作周期性振荡，振荡周期与原子进入管中的能量无关，振幅与原子进入管中的能量有关，即振幅随着入射能量的增加而增加.分析表明：给定合适类型的碳管，具有很小初始动能的稀有气体原子可在碳管中稳定的周期性振荡，其振荡频率可达GHz.