碳纳米管Y形分子结的热导率与热整流现象

基于碳纳米管Y形分子结的结构重构, 通过非平衡分子动力学方法和量子修正, 模拟分析了Y形分子结的热导率和热整流现象. 研究表明: 相对单根完整碳管, Y形分子结在不同温度下导致热导率大约12%–85%的下降; Y结主干向分支方向的导热能力强于分支向主干方向的导热能力; Y结降低热导率的作用随着温度的升高逐渐减小; Y结的热整流效果随着温度的上升先减弱后增强. 关键词： 碳纳米管 热导率 热整流     

单壁碳纳米管受限空间内水的分布

碳纳米管管腔作为分子物质的纳米通道,其储存或输送水的能力具有重要研究价值.为了研究碳纳米管管腔受限空间对水分子团簇结构和分布的影响,本文采用分子动力学方法探究了管径、手性和温度对单壁碳纳米管管腔内水的结构和分布的影响.结果表明:在常温下,管径尺寸范围为1.018—1.253 nm的单壁碳纳米管管内易形成有序的多元环水结构,此范围以外碳纳米管管内难以形成水的有序结构;且随着管径尺寸增大,多元环水呈现由三元环至六元环的结构变化;范德瓦耳斯势分布分析表明,在上述管径范围内,水分子趋向于贴近碳纳米管管壁分布而形成水的有序结构.对比管径尺寸差别较小的碳纳米管,其手性对多元环水结构影响不大.多元环水结构的稳定性表现出温度依赖性,管径较大的碳纳米管内的多元环水的有序结构更易随温度升高而消失.     

基于碳纳米薄膜/砷化镓范德华异质结的高性能自驱动光电探测器研究

基于碳纳米材料/体半导体范德华(vdW)异质结的光电器件可以同时实现碳纳米材料的超高载流子迁移率以及体半导体的优异光电性能,且具有结构简单、工艺简便、易于调控界面等优点.尤其是通过调控单壁碳纳米管(SWCNT)的直径/手性、费米能级等可以与体半导体形成能带匹配、具有原子级界面的新型混合维度vdW异质结.本文报道了一种基...     

C/SiC纳米管异质结电子结构的第一性原理研究

采用基于密度泛函理论的第一性原理计算,对扶手椅型(4,4)和(6,6)及锯齿型(8,0)和(10,0)C/SiC纳米管异质结的电子结构进行了研究.结果表明两类异质结结构都表现为半导体特性.扶手椅型纳米管异质结形成了Ⅰ型异质结,电子和空穴都限制在碳纳米管部分.锯齿型纳米管异质结中价带顶主要分布在碳纳米管部分及C/SiC界面处,而导带底均匀分布在整个纳米管异质结上.这两种异质结结构在未来纳米器件中具有潜在的应用价值. 关键词： C/SiC纳米管异质结 第一性原理 电子结构     

(n,n)-(2n, 0)碳纳米管异质结的扭转力学特性

相近直径的锯齿型和扶手椅型碳纳米管可以共轴组合形成5-7碳环交替出现的柱形对称异质结. 本文利用分子动力学方法研究了直径相近且等长锯齿型和扶手椅型碳纳米管形成的(n, n)-(2n, 0)结在扭转过程中的扭矩和轴向应力随扭转角度的变化规律以及应力传递过程. 研究发现, (n, n)-(2n, 0)结扭转应变在达弹性限度内不会产生轴向应力, 该效应对基于碳纳米管扭转特性的纳米振荡器件的设计具有重要意义.     

碳纳米流体相变特性实验研究

通过"两步法"制备分散均匀、稳定的单壁碳纳米管/水、多壁碳纳米管/水碳纳米流体,通过差示扫描量热法(DSC)测试分析了碳纳米流体的凝固、熔化相变过程,实验结果表明在凝固相变过程中随着碳纳米管质量分数的增加,碳纳米流体的起始凝固温度及凝固温度逐渐升高,单壁碳纳米流体的凝固温度显著提高,在熔化相变过程中,碳纳米流体的质量分数对于纳米流体的熔点无明显影响,但对于碳纳米流体的潜热影响较大,碳纳米流体的潜热随着质量分数的增加而明显减小。     

三终端非对称夹角石墨烯纳米结的弹道热整流

提出并通过非平衡格林函数法验证了一个三终端石墨烯纳米结弹道热整流的理论模型——石墨烯带两端作为左右热极,其上加一倾斜分支作为控制热极形成一个Y形纳米结.结果发现:热流倾向于从与控制热极夹角较小的热极流向另一个热极;控制热极与左右热极间夹角差别的增大有利于热整流,这一现象在扶手椅型石墨烯带上尤其明显;锯齿型石墨烯带加上与其呈30?夹角的扶手椅型分支具有最明显的热整流效应;对于左右热极宽度不同的热整流器,倾斜控制热极可以使整流比在原来的基础上提高超过50%.     

纳米硅/单晶硅异质结二极管的I-V特性

用纳米硅（nc_Si∶H）薄膜制成了纳米硅/单晶硅（nc_Si∶H/c_Si）异质结二极管，对nc_Si∶H/c_Si异质结的特性进行了研究，它具有很好的温度稳定性.温度从20℃上升到200℃ ，I_V曲线只有很小的漂移.对nc_Si∶H/c_Si异质结二极管的输运机理进行了讨论. 关键词： 异质结二极管 纳米硅薄膜 输运机理     

Na或Cu掺杂对Si/NiO异质结的光电性能影响

利用磁控溅射方法制备了引入Na或Cu元素前后Si/NiO异质结。实验结果表明,Na元素引入后的Si/NiO：Na异质结的整流特性最佳。此时,Si/NiO：Na异质结光学透过率可以达到70%,这可能是由于Si/NiO：Na异质结的结晶质量较优、薄膜内缺陷少所致。Si/NiO：Na异质结I-V曲线的拟合结果显示界面态状态也会影响其整流特性。而Si/NiO和Si/NiO：Cu异质结都没能获得较好的整流特性,可能是薄膜内缺陷增多所致。这一结论得到了XRD、SEM、AFM和UV结果的支持。     

Pt/BiFeO_3/Nb:SrTiO_3异质结的光伏效应和光调控整流特性

铁电薄膜异质结的光伏效应因具有重要的应用前景而备受关注,而且其中多种光伏效应机制的共存带来了丰富而复杂的物理内涵.为了研究界面对光伏效应的重要作用,制备了基于BiFeO_3铁电薄膜的具有"金属/铁电体/半导体"非对称电极结构的Pt/BiFeO_3/Nb:SrTiO_3异质结,并系统研究了其在不同波长(365和445 nm)激光照射下的光伏效应.在365 nm, 74 mW/cm~2光照下,异质结的光伏开路电压高达0.55 V.而且,由于光激发和光吸收过程的不同, 365 nm激光照射下该异质结的开路电压和短路电流比445 nm激光照射下的结果显著提高.随着温度降低,开路电压单调上升,而不同波长下的短路电流则表现出不同的变化规律.另外,随着光强的提高,异质结整流效应获得增强,通过分析,空间电荷限制电流传导机制对异质结输运有重要贡献,而光生载流子将通过填充缺陷影响输运特性.     

Synthesis of heterostructured helical carbon nanotubes by iron-catalyzed ethanol decomposition

Shaping of carbon nanotubes (CNTs) into desired morphologies have attracted much attention recently. High quality heterostructured helical carbon nanotubes (HCNTs) were synthesized from transitional metal oxide and ethanol by chemical vapor deposition (CVD) in this paper. High resolution transmission electron microscopy (HRTEM) results showed that, heterostructured "U" shape, "G" shape and "S" shape HCNTs were achieved. Iron oxide was reduced to α-Fe by ethanol, and catalyzed the growth of heterostructured HCNTs. Helical coiling of HCNTs was induced by the anisotropic facet catalytic activity of α-Fe catalyst for carbon deposition. Then, symmetrical growth of two HCNTs from one catalyst nanoparticle resulted in symmetrical "U" shape HCNTs, while successive connecting of several "arc" and "tail" HCNTs led to asymmetrical "G" and "S" morphologies HCNTs.     

考虑界面接触热阻的一维复合结构的热整流机理

建立了考虑变截面、变热导率及界面接触热阻效应的组合热整流结构的温度场及热整流系数的理论模型和有限元解.数值算例证明了本文模型及算法的可靠性,进而通过参数影响研究确定了若干几何及材料参数对结构热整流系数的影响规律,揭示界面接触热阻对热整流效果的影响机理.研究结果表明长度比、截面半径变化率、热导率、边界条件温差和界面接触热阻等因素必须通过优化设计才能得到最大的热整流系数,同时界面接触热阻的引入也为调控热整流系数提供了一条新的途径.     

Specific heat of super carbon nanotube and its chirality independence

The specific heat of the super carbon nanotube (ST) was investigated by the molecular structure mechanics method. At given temperature, it was found that the specific heat of the ST is a fixed value and is almost independent both of the length, diameter and of chirality of the ST. By comparing the influences of the chirality of the ST on its mechanical properties, electronic properties and thermal properties as well, we find that the chirality effects on the physical properties of STs can be neglected. This result may be regarded as a universal law for the physical properties of STs.     

Effects of doping, Stone Wales and vacancy defects on thermal conductivity of single-wall carbon nanotubes

The thermal conductivity of carbon nanotubes with certain defects (doping, Stone-Wales, and vacancy) is investigated by using the non-equilibrium molecular dynamics method. The defective carbon nanotubes (CNTs) are compared with perfect tubes. The influences of type and concentration of the defect, length, diameter, and chirality of the tube, and the ambient temperature are taken into consideration. It is demonstrated that defects result in a dramatic reduction of thermal conductivity. Doping and Stone-Wales (SW) defects have greater effect on armchair tubes, while vacancy affects the zigzag ones more. Thermal conductivity of the nanotubes increases, reaches a peak, and then decreases with increasing temperature. The temperature at which the thermal conductivity peak occurs is dependent on the defect type. Different from SW or vacancy tubes, doped tubes are similar to the perfect ones with a sharp peak at the same temperature. Thermal conductivity goes up when the tube length grows or diameter declines. It seems that the length of thermal conductivity convergence for SW tubes is much shorter than perfect or vacancy ones. The SW or vacancy tubes are less sensitive to the diameter change, compared with perfect ones.     

Asymmetric heat conduction in nonlinear lattices

In this Letter, we conduct an extensive study of the two-segment Frenkel-Kontorova model. We show that the rectification effect of the heat flux reported in recent literature is possible only in the weak interfacial coupling limit. The rectification effect will be reversed when the properties of the interface and the system size change. These two types of asymmetric heat conduction are governed by different mechanisms though both are induced by nonlinearity. An intuitive physical picture is proposed to interpret the reversal of the rectification effect. Since asymmetric heat conduction depends critically on the properties of the interface and the system size, it is probably not an easy task to fabricate a thermal rectifier or thermal diode in practice.     

高温吸热管内超临界CO2传热特性的数值模拟

研究超临界CO2在高温吸热管内的传热特性是将其应用于聚光太阳能热发电技术中的基础.本文对此进行了数值模拟研究,分析了流体温度、流动方向、系统压力、质量流率和热流密度对对流传热系数和Nu数的影响.结果表明:高温区(800—1050 K)的对流传热系数和Nu数受流动方向和系统压力的影响均很小,但都随着质量流率的增大以及热流密度的减小而明显增大;而随着流体温度的升高,对流传热系数近似线性增大,Nu数则近似线性减小.另外,本文研究发现在高温区可忽略浮升力对传热的影响,而由高热流密度引起的流动加速效应会明显恶化传热.最后,选取了八种管内超临界流体传热关联式与模拟结果进行对比,发现使用基于热物性修正的关联式对高温区传热数据预测的结果优于使用基于无量纲数修正的关联式得到的结果,且其中预测效果最优的关联式得到的计算结果与模拟结果之间的平均绝对相对偏差为8.1%.     

A comparison between the mechanical and thermal properties of single-walled carbon nanotubes and boron nitride nanotubes

Carbon nanotubes (CNTs) are semimetallic while boron nitride nanotubes (BNNTs) are wide band gap insulators. Despite the discrepancy in their electrical properties, a comparison between the mechanical and thermal properties of CNTs and BNNTs has a significant research value for their potential applications. In this work, molecular dynamics simulations are performed to systematically investigate the mechanical and thermal properties of CNTs and BNNTs. The calculated Young’s modulus is about 1.1 TPa for CNTs and 0.72 TPa for BNNTs under axial compressions. The critical bucking strain and maximum stress are inversely proportional to both diameter and length-diameter ratio and CNTs are identified axially stiffer than BNNTs. Thermal conductivities of (10, 0) CNTs and (10, 0) BNNTs follow similar trends with respect to length and temperature and are lower than that of their two-dimensional counterparts, graphene nanoribbons (GNRs) and BN nanoribbons (BNNRs), respectively. As the temperature falls below 200 K (130 K) the thermal conductivity of BNNTs (BNNRs) is larger than that of CNTs (GNRs), while at higher temperature it is lower than the latter. In addition, thermal conductivities of a (10, 0) CNT and a (10, 0) BNNT are further studied and analyzed under various axial compressive strains. Low-frequency phonons which mainly come from flexure modes are believed to make dominant contribution to the thermal conductivity of CNTs and BNNTs.     

基于超材料的定向传热结构研究与设计

在热斗篷研究的基础上, 提出定向传热结构的研究. 基于变换热力学, 采用坐标斜变换推导了定向传热结构热导率分布的表达式. 数值计算结果表明, 外部热流流经定向传热区域时, 热流向设计的高温面流动, 而设计的低温面温度较低. 此外, 在导出的热导率分布表达式的基础上, 进一步进行坐标旋转变换, 得到的热导率表达式只有相互垂直的两个分量. 计算结果表明, 沿高温面法向的热导率增大时, 传热效率提高, 而且经过坐标旋转变换后, 高温面与低温面的温差增大. 定向传热在红外隐身、热防护领域具有潜在的应用价值.     

Synthesis of carbon nanotubes on Ni-alloy and Si-substrates using counterflow methane–air diffusion flames

We have conducted an experimental study to investigate the synthesis of multi-walled carbon nanotubes (CNTs) in counterflow methane–air diffusion flames, with emphasis on effects of catalyst, temperature, and the air-side strain rate of the flow on CNTs growth. The counterflow flame was formed by fuel (CH₄ or CH₄ + N₂) and air streams impinging on each other. Two types of substrates were used to deposit CNTs. Ni-alloy (60% Ni + 26% Cr + 14% Fe) wire substrates synthesized curved and entangled CNTs, which have both straight and bamboo-like structures; Si-substrates with porous anodic aluminum oxide (AAO) nanotemplates synthesized well-aligned, self-assembled CNTs. These CNTs grown inside nanopores had a uniform geometry with controllable length and diameter. The axial temperature profiles of the flow were measured by a 125 μm diameter Pt/10% Rh–Pt thermocouple with a 0.3 mm bead junction. It was found that temperature could affect not only the success of CNTs synthesis, but also the morphology of synthesized CNTs. It was also found, against previous general belief, that there was a common temperature region (1023–1073 K) in chemical vapor deposition (CVD) and counterflow diffusion flames where CNTs could be produced. CNTs synthesized in counterflow flames were significantly affected by air-side strain rate not through the residence time, but through carbon sources available for CNTs growth. Off-symmetric counterflow flames could synthesize high-quality CNTs because with this configuration carbon sources at the fuel side could easily diffuse across the stagnation surface to support CNTs growth. These results show the feasibility of using counterflow flames to synthesize CNTs for particular applications such as fabricating nanoscale electronic devices.