表面粗糙度对薄膜面向热导率的影响研究

通过求解声子辐射输运方程(EPRT)计算得到了薄膜的面向晶格热导率.在薄膜界面采用与声子波长相关的镜反射率模型,考虑了薄膜的厚度、温度和表面粗糙度等对其热导率的影响.结果表明,界面粗糙度对薄膜热导率的影响很大.减小界面粗糙度,会使得薄膜热导率大大增加.另外,薄膜厚度减小使得热导率峰值对应的温度增加.     

考虑界面散射的金属纳米线热导率修正

理论分析了声子和电子输运对Cu, Ag金属纳米线热导率的贡献. 采用镶嵌原子作用势模型描述纳米尺寸下金属原子间的相互作用, 应用平衡分子动力学方法和Green-Kubo函数模拟了金属纳米线的声子热导率; 采用玻尔兹曼输运理论和Wiedemann-Franz定律计算电子热导率; 并通过散射失配模型和Mayadas-Shatzkes模型引入晶界散射的影响. 在此基础上, 考察分析了纳米线尺度和温度的影响. 研究结果表明: Cu, Ag纳米线热导率的变化规律相似; 电子输运对金属纳米线的导热占主导地位, 而声子热导率的贡献也不容忽视; 晶界散射导致热导率减小, 尤其对电子热导率作用显著; 纳米线总热导率随着温度的升高而降低; 随着截面尺寸减小而减小, 但声子热导率所占份额有所增加. 关键词： 纳米线 热导率 表面散射 晶界散射     

硅纳米薄膜法向热导率的进一步分析

应用非平衡分子动力学方法进一步研究了平均温度为300K、厚度为2.715nm-43.44nm的单晶硅薄膜的法向热导率,模拟结果表明,薄膜热导率低于同温度下单晶硅的实验值,存在显著的尺寸效应,当膜厚度在20nm以下时,法向热导率随尺度减小而线性减小,当膜厚度大于20nm时法向热导率随尺度呈现二阶多项式变化。法向热导率的变化规律与面向热导率的变化规律类似,表明薄膜厚度和表面晶格结构对声子传热影响的复杂性。     

应力对石墨烯热输运性质影响的分子动力学模拟

本文建立了低维薄膜材料导热模型,运用非平衡分子动力学模拟的方法,利用lanmmps软件对单层石墨烯纳米带的导热特性进行仿真分析,根据Fourier定律计算热导率,再对石墨烯纳米带的原子施加一定耦合应力场,把应力耦合作用下的石墨烯热导率与正常的石墨烯纳米带进行了对比研究,模拟数据结果表明:在石墨烯纳米带上施加耦合应力时,会导致石墨烯纳米带热导率升高,且随应力增加而增大,模拟范围内热导率升高2.61倍,并且应力方向会对热导率变化产生一定影响,这个研究为纳米尺度上石墨烯相关研究和进一步提升热导率提供了新思路.     

偏工况下壁面粗糙度对泵腔内流动规律的影响

本文将结合雷诺时均方程、RNG k-ε湍流模型和等效沙粒粗糙度模型,研究一离心泵泵腔内的流动规律与壁面粗糙度和运行工况的关系。研究表明:壁面粗糙度对离心泵外特性的影响存在一个峰值,此时绝对粗糙度的值为0.2mm;随着流量的增加,壁面粗糙度对叶轮前、后盖板所受扭矩的影响增加、对离心泵轴功率的影响减小。设计工况下,前泵腔中存在无量纲切向速度α值不变的核心流动区域。在核心流动区域内,随着粗糙度的增加,α值先减小,达到极小值后趋于稳定,稳定值为0.51。在前盖板附近,极小值往粗糙度较大的方向移动。小流量工况下,湍流核心区域消失,动、静壁面附近α值随流量的变化规律相反。大流量工况下,湍流核心区域减小,且更加靠近静壁面。     

壁面效应对纳米尺度气体流动的影响规律研究

采用分子动力学方法研究了过渡区纳米通道内的壁面力场对气体剪切流动的影响规律.在纳米尺度下,壁面力场对流场的主导作用更加显著,流动物理量对于壁面条件和系统温度的变化也更加敏感.壁面原子的运动采用Einstein模型模拟,结果表明随着壁面刚度的增加,气体在近壁面区域的速度峰值减小,气体分子与壁面的动量适应性变差.壁面粗糙度通过金字塔形模型来研究,发现无论是主流区域还是近壁区域,壁面粗糙度对流动的影响都非常明显.当粗糙单元高度增大时,气体分子在壁面处的聚集现象明显,与壁面完全动量适应.本文还研究了系统温度对纳米通道流动的影响,结果表明温度的影响是全局性的,温度的升高导致整个通道内流速降低,近壁区域气体密度减小,气-固动量适应性变差.     

含有倾斜界面硅/锗超晶格的导热性能

采用非平衡分子动力学(NEMD)方法模拟含有倾斜界面的硅/锗(Si/Ge)超晶格在不同倾斜角、不同周期长度、不同样本长度和不同温度下的导热性能.模拟结果表明, Si/Ge超晶格的热导率随着界面倾斜角的增加而非单调变化.当周期长度为4—8原子层时,界面倾斜角为45°的热导率比其他界面倾斜角时热导率增大了一个数量级,且热导率随样本长度的增加而增加,随温度的增加而减小.然而当周期长度为20原子层时,由于声子局域化的存在,热导率对样本长度和温度的依赖性都较弱.     

微圆管内液体流动与换热特性的实验研究

以去离子水作为工质,在当量直径300-1570μm的微圆管(1cr18Ni9Ti)内进行层流流动与换热特性的实验研究。实验结果表明当壁面粗糙度超过1％时摩擦系数随着壁面相对粗糙度的增加而增加。在给定外壁面热流密度的条件下,当雷诺数小于100时,管壁轴向导热对换热特性的影响随着壁厚与内径比的增加而增大;当雷诺数大于100时,轴向导热的影响随着雷诺数的增加逐渐减弱,充分发展区的Nu数接近常规值4．36。     

近固体表面拟有序液体边界层的导热研究

本文用分子动力学模拟方法研究了近固体壁面拟有序液体边界层及其导热特性。得出分子密度沿垂直壁面方向呈衰减分布,且拟有序层内的分子运动方式接近于晶体分子。结合径向分布函数定量分析得出拟有序层的有序程度随固液耦合作用加强而增加。用G-K公式计算了拟有序层的导热系数,发现其与物件尺度、边界条件有密切关系。但在相同的边界条件下,导热系数随有序程度的增加而增加。     

带导热壁面的三角形多孔腔体对流传热研究

采用有限元方法,对底壁面为导热固体壁面的三角形多孔介质腔体内的对流传热进行了数值模拟,分析了固体壁面与多孔介质导热系数之比、固体壁面与腔体水平长度之比、瑞利数、腔体高宽比等特征参数对交界面平均传热系数的影响.结果表明,薄壁面时平均传热系数随固体壁面与腔体水平方向长度之比的增加先显著增大再呈缓慢增大趋势,并逐渐趋于常数,但随着导热壁面厚度的增加,上述增长趋势变缓.     

低温生长的Ge/Si超晶格界面结构的X射线散射研究

低温下用MBE方法生长了Ge/Si超晶格,X射线反射及横向散射研究表明,Ge亚层上下表面的粗糙度呈反对称,下表面大的粗糙度来源于Ge向Si亚层中扩散形成SiGe混合组分结构,这种组分结构可以用一平均成分的SiGe合金层加以拟合,从而使得各亚层均有一个合理的粗糙度,旋转样品进行的X射线散射研究表明,这种SiGe的混合是各向同性的,这与透射电子显微镜的研究结构相一致.     

Supported bilayers: Combined specular and diffuse X-ray scattering

A method is proposed for the analysis of specular and off-specular reflectivity from supported lipid bilayers. Both thermal fluctuations and the “static” roughness induced by the substrate are carefully taken into account. Examples from supported bilayers and more complex systems comprising a bilayer adsorbed or grafted on the substrate and another “floating” bilayer are given. The combined analysis of specular and off-specular reflectivity allows the precise determination of the structure of adsorbed and floating bilayers, their tension, bending rigidity and interaction potentials. We show that this new method gives a unique opportunity to investigate phenomena like protrusion modes of adsorbed bilayers and opens the way to the investigation of more complex systems including different kinds of lipids, cholesterol or peptides.     

The effect of capping layers on low-angle Bragg peaks from copper-cobalt multilayers

Using simulations based on the Parratt theory for grazing incidence X-ray specular reflectivity, we show that small variations in the thickness of the gold cap used to prevent oxidation in Co/Cu multilayers can have a dramatic effect on the height and position of the low-order Bragg peaks from these multilayers. The height of the specular Bragg peak cannot be used as a measured of interface roughness nor its position used to determine multilayer period unless the cap thickness is known or determined precisely by simulation.     

Thermal behaviour of Co/Si/W/Si multilayers under rapid thermal annealing

The e-beam deposited multilayers (MLS) were studied under rapid thermal annealing (RTA) between 250°C and 1000°C during 30 s. MLS with five Co/Si/W/Si periods, each 13.9 nm (MLS1) and 18 nm (MLS2) were deposited onto oxidized Si substrates. Samples were analyzed by X-ray diffraction, hard and soft X-ray reflectivity measurements and grazing incidence X-ray diffuse scattering. The MLS period, interface roughness and its lateral and vertical correlations were obtained by simulation of the hard X-ray reflectivity and diffuse scattering spectra. The MLS1 with thinner Co layers is more temperature resistant. However, its soft X-ray reflectivity is smaller. The results show that this is because of shorter lateral and vertical correlation lengths of the interface roughness which may considerably influence the X-ray reflectivity of multilayers.     

Surface‐sensitive reflection‐mode EXAFS from layered sample systems: the influence of surface and interface roughness

The calculation of reflection‐mode grazing‐incidence X‐ray absorption spectra from single surfaces and (multi‐)layered systems is studied here. In particular, the influence of the surface and interface roughness was investigated in detail. Simulations of grazing‐incidence reflection‐mode EXAFS spectra using a simple Fresnel theory neglecting any effect of roughness are compared with the Névot–Croce model and the elaborated distorted‐wave Born approximation which both include surface and interface roughness. Data are presented for clean gold surfaces, where the strong influence of the surface roughness on the resulting spectra is demonstrated. Furthermore, in the case of layered systems, the influence of both the outer (air or vacuum side) surface roughness and the inner interface roughness on the reflection‐mode EXAFS spectra is evaluated. The practical consequences of the observed correlations are discussed, and a quantitative data analysis of a copper sample that was oxidized in ambient air for several months is shown, including the evaluation of specular reflectivity profiles at fixed energy.     

Specular reflectivity of 13.5-nm light from Sn islands deposited on grazing incidence mirror surfaces

We have investigated the effect of exposure to thermal Sn atoms on the 13.5-nm specular reflectivity of single-layer Pd mirror surfaces. The mirror surfaces were characterized using low-energy ion scattering spectroscopy (LEISS) and the relative 13.5-nm specular reflectivity measured in situ during exposure to doses up to several 10¹⁶ cm^-2 Sn particles. The relative reflectivity loss at 13.5 nm is found to deviate from the theoretical Fresnel reflectivity. Losses are < 20% for fluence levels > 10¹⁶ cm^-2. The difference is due to deposited Sn nucleating at early stages of exposure and coalescing to nanoscale islands. Sn atomic surface fraction from LEISS reaches 50 a/o (atomic percent) at a fluence of 0.25×10¹⁶ cm^-2 and ultimately levels off at 93–95% for fluences greater than 2.0×10¹⁶ cm^-2. The specular reflectivity approaches the Fresnel theoretical value of 38.7% for thermal Sn deposition at large doses and equilibrates to 36.4%. The difference is mainly due to surface roughness of the deposited Sn film. PACS 61.18.Bn; 79.20.Rf; 78.70.Ck; 78.67.Bf     

Surface density oscillations in disordered binary alloys: X-ray reflectivity study of Cu3Au(001)

3 Au(001) surface using Synchrotron radiation and show that the intensity distribution along the specular rod exhibits the same features as in the case of liquid metals which has been discussed in recent literature. The results are discussed within the framework of the distorted wave Born approximation which allows a straightforward easy-to-apply scheme to analyze such reflectivity data in the entire -range including the total external reflection regime. The data analysis gives a direct evidence for an oscillating average density profile which is analoguous to the socalled surface layering at liquid surfaces. The experimental values for the thermal roughness indicate that surface roughness is suppressed in the ordered phase and allowed to softly grow with temperature above the bulk order-disorder phase transition. The presented experimental and theoretical study of X-ray reflectivity from binary alloys demonstrates the potential of this technique for the study of surface roughening, surface layering and surface segregation phenomena at solid and liquid surfaces. Received: 14 August 1996/Accepted: 7 October 1996     

Effect of Density and Surface Roughness on Optical Properties of Silicon Carbide Optical Components

The effect of density and surface roughness on the optical properties of silicon carbide optical components is investigated. The density is the major factor of the total reflectance while the surface roughness is the major factor of the diffuse reflectance. The specular reflectance of silicon carbide optical components can be improved by increasing the density and decreasing the surface roughness, in the form of reducing bulk absorption and surface-related scattering, respectively. The contribution of the surface roughness to the specular reflectance is much greater than that of the density. When the rms surface roughness decreases to 2.228nm, the specular reflectance decreases to less than 0. 7% accordingly.     

SrTiO3基片的晶体质量及表面粗糙结构的X射线研究

用X射线双晶衍射摇摆曲线以及双晶X射线形貌对两个SrTiO₃基片的单晶质量进行了对比研究，并用X射线掠入射镜面反射及漫散射研究了它们的表面粗糙结构．结果表明，两个SrTiO₃基片中都存在镶嵌缺陷，其中一个样品的晶体质量相对较高．两个样品的表面粗糙结构相差很大，包括均方根粗糙度σ和横向相关长度ξ．σ分别为（0.5±0.1）和（1.3±0.1）nm，ξ分别为（1200±200）和（300±20）nm．样品的表面粗糙将增加Ｘ射线的漫散射强度而降低镜面反射的强度．晶体质 关键词：