基于时域多分辨率的非球形气溶胶散射并行计算模型设计及验证EI北大核心CSCD

为解决串行时域多分辨率(MRTD)散射模型运行时间长和内存消耗大的问题,基于消息传递接口(MPI)技术设计了一种非球形气溶胶散射并行计算模型。介绍了MRTD散射模型的基本框架和2种并行数据通信方案,并基于MPI重复非阻塞通信技术实现了MRTD散射模型的并行化设计;搭建了网络并行计算平台,实现了模型的并行化计算。将MRTD散射模型与Mie散射模型、T矩阵法进行了对比,验证了并行MRTD散射模型的计算准确性。结果表明,MRTD模型可较准确地模拟非球形粒子散射特性,并行计算技术可显著提高计算效率;电磁场分量同时交换的并行设计方案的计算效率略高于仅交换磁场分量的方案;通过增加中央处理器核数,程序的并行加速比随之增大,但单核运行效率却略有降低。随着粒子尺度参数的增大,单核计算效率随之增加,复折射率的改变并不会显著影响并行计算效率。     

基于时域多分辨率的非球形气溶胶散射并行计算模型设计及验证

为解决串行时域多分辨率(MRTD)散射模型运行时间长和内存消耗大的问题,基于消息传递接口(MPI)技术设计了一种非球形气溶胶散射并行计算模型。介绍了MRTD散射模型的基本框架和2种并行数据通信方案,并基于MPI重复非阻塞通信技术实现了MRTD散射模型的并行化设计;搭建了网络并行计算平台,实现了模型的并行化计算。将MRTD散射模型与Mie散射模型、T矩阵法进行了对比,验证了并行MRTD散射模型的计算准确性。结果表明,MRTD模型可较准确地模拟非球形粒子散射特性,并行计算技术可显著提高计算效率;电磁场分量同时交换的并行设计方案的计算效率略高于仅交换磁场分量的方案;通过增加中央处理器核数,程序的并行加速比随之增大,但单核运行效率却略有降低。随着粒子尺度参数的增大,单核计算效率随之增加,复折射率的改变并不会显著影响并行计算效率。     

激波与火焰面相互作用数值模拟的GPU加速

为考察计算机图形处理器（GPU）在计算流体力学中的计算能力,采用基于CPU/GPU异构并行模式的方法对激波与火焰界面相互作用的典型可压缩反应流进行数值模拟,优化并行方案,考察不同网格精度对计算结果和计算加速性能的影响.结果表明,和传统的基于信息传递的MPI 8线程并行计算相比,GPU并行模拟结果与MPI并行模拟结果相同;两种计算方法的计算时间均随网格数量的增加呈线性增长趋势,但GPU的计算时间比MPI明显降低.当网格数量较小时（1.6×10⁴）,GPU计算得到的单个时间步长平均时间的加速比为8.6;随着网格数量的增加,GPU的加速比有所下降,但对较大规模的网格数量（4.2×10⁶）,GPU的加速比仍可达到5.9.基于GPU的异构并行加速算法为可压缩反应流的高分辨率大规模计算提供了较好的解决途径.     

基于Tahoe框架的某夹具并行计算

在开源软件Tahoe框架基础上,结合有限元前后处理程序MSC.Patran及Tecplot,对某复杂夹具进行建模.通过区域分解、编制接口和采用PHG中提供的PCG(preconditioned conjugate gradient,预处理共轭梯度法)迭代解法成功实现262×10⁴自由度模型的串、并行计算.结果表明,并行计算收敛速度更快,4进程并行计算时间不到串行计算时间的1/4.通过与商用程序MSC.Nastran比较,验证计算结果的正确性.利用大型并行计算机对该模型并行计算性能进行研究,获得最高32进程的并行计算加速比.研究表明,改进后的Tahoe计算框架对于开展大规模自由度下的结构并行计算分析研究是可行的,并且随计算节点增加,并行计算过程基本呈线性加速.     

基于PANDA平台的多点基础激励谐响应的并行计算

基于PANDA自主并行计算平台,采用模态叠加法对多点基础激励作用下的谐响应分析开展算法设计和并行实现研究,构建相应的并行求解模块.结合商业有限元软件对研发模块的正确性进行验证;将该模块应用于某光机装置,实现11.88亿自由度超大规模的高效并行求解.结果表明：研发的多点基础激励谐响应分析模块可用于复杂装备的高效精细数值模拟,具备强大的并行计算能力,最大可扩展CPU核数可达数千个,远超现有通用商业有限元软件.     

基于格子Boltzmann方法的平板射流大涡模拟

应用多GPU技术,将格子Boltzmann方法与大涡模拟相结合(LBM-LES),使用1.12×10⁸网格,对雷诺数Re=4 000,倾斜角α=30°,吹风比M=0.5工况下的平板单孔射流进行了大规模高性能数值模拟研究.合理的定性与定量结果验证了LBM-LES模拟平板射流的有效性与可行性.使用上亿的计算网格捕捉了精细的湍流拟序结构,有利于主流与射流之间的掺混机理研究.此外,使用6个K20M GPU并行计算,模拟了71 680 LBM时间步长,仅耗时15 402秒,计算性能达到521.24MLUPS,即每秒更新5.212 4×10⁸个网格点的数据.     

C20与Si(100)-(2×1)重构表面相互作用的计算机模拟研究

用分子动力学的方法模拟研究了低能C20与Si(100)-(2×1)重构表面的相互作用过程.将描述C、Si结构的Tersoff势和描述原子间短程排斥的KrC势相结合,建立了一个混合势作为原子间的相互作用模型.荷能C20垂直轰击到Si(100)-(2×1)表面后,由于在<110>方向受到非对称力场的作用而产生横向的集体运动,改变的入射能量导致C20与Si(100)-(2×1)表面最接近的垂直距离不同,从而受到不同的横向力场的作用而产生不同的表面运动特性.C20能量耗尽后稳定吸附在Si(100)-(2×1)表面,且只有两个稳定吸附位置,即二聚体(dimer)和"峡谷"(trough)位,这两个吸附位置的存在可用C20与Si(100)-(2×1)表面之间非对称的表面力场分布来定性解释.最终C20与Si(100)-(2×1)表面有强烈的化学键形成.模拟结果与STM的实验观察结果进行了比较.     

基于OpenMP的3维粒子模拟并行计算

基于OpenMP标准分别设计了粒子模拟方法中电磁场计算、粒子运动求解、电荷密度和电流密度更新的并行计算实现算法。在多核计算机上对所设计并行算法进行了性能测试和分析,根据分析结果在3维并行粒子模拟软件CHIPIC3D上实现了基于OpenMP的并行计算功能,并应用其对一种扩展互作用振荡器进行了基于OpenMP的并行模拟和基于OpenMP/MPI混合模式的并行模拟。模拟结果表明并行算法正确并能取得较高的加速比。     

基于并行组合加权均值级联形态滤波算法的散斑噪音压缩

本文提出一种新的用于散斑噪音压缩的并行组合加权均值级联形态滤波算法。首先采用3×1和1×3两个线型结构元素分别进行形态开一闭、闭一开运算,然后利用散斑噪音的负指数统计规律加权求平均,最后再采用5×1和1×5两个线型结构元素重复上述运算。模拟结果表明此算法既有效地压缩了散斑噪音又保持了图象的几何结构,并且通过比较证明其优于F.Safa的多方向形态滤波算法。     

基于JASMIN的地下水流大规模并行数值模拟

针对具有精细网格剖分、长时间跨度特征的地下水流模拟中计算时间长、存储开销大等瓶颈问题,基于MODFLOW三维非稳定流计算方法,提出基于网格片的核心算法以及基于影像区的通信机制,并在JASMIN框架上研制了大规模地下水流并行数值模拟程序JOGFLOW.通过河南郑州市中牟县雁鸣湖水源地地下水流的模拟,对程序正确性和性能进行了验证;通过建立一个具有精细网格剖分的假想地下水概念模型对可扩展性进行测试.相对于32核的并行程序,在512以及1 024个处理机上的并行效率分别可达77.2%和67.5%.数值模拟结果表明,JOGFLOW具有较好的计算性能与可扩展性,能够有效使用数百上千计算核心,支持千万量级以上网格剖分的地下水流模型的大规模并行计算.     

金属有机物化学气相沉积生长GaN薄膜的室温热电特性研究

采用金属有机物化学气相沉积技术生长了不同掺杂浓度的GaN薄膜, 并且通过霍尔效应测试和塞贝克效应测试, 表征了室温下GaN薄膜的载流子浓度、迁移率和塞贝克系数. 在实验测试的基础上, 计算了GaN薄膜的热电功率因子, 并且结合理论热导率确定了室温条件下GaN薄膜的热电优值(ZT). 研究结果表明: GaN薄膜的迁移率随着载流子浓度的增加而减小, 电导率随着载流子浓度的增加而增加; GaN 薄膜材料的塞贝克系数随载流子浓度的增加而降低, 其数量级在100–500 μV/K范围内; GaN薄膜材料在载流子浓度为1.60×10¹⁸ cm^-3时, 热电功率因子出现极大值4.72×10^-4 W/mK²; 由于Si杂质浓度的增加, 增强了GaN薄膜中的声子散射, 使得GaN薄膜的热导率随着载流子浓度的增加而降低. GaN薄膜的载流子浓度为1.60×10¹⁸ cm^-3时, 室温ZT达到极大值0.0025.     

大面积六硼化镧薄膜阴极制备及性能

 采用电子束蒸发方法在大面积玻璃基底和钽基底上沉积六硼化镧薄膜阴极。分别对玻璃基底上沉积的六硼化镧薄膜的生长取向、附着力与不同蒸发角度(0°, 30°,45°和60°)的关系进行了研究;对钽基底上沉积的六硼化镧薄膜阴极的逸出功进行了研究。结果表明:在基底温度为250 ℃时,制备的六硼化镧薄膜具有(100)晶面择优生长的特点;蒸发角度为45°时,六硼化镧薄膜(100)晶面的晶格常数与靶材相差最小,晶粒较小;根据优化的工艺制备的六硼化镧薄膜阴极的逸出功为2.56 eV。     

Optical properties of selenium sulfide thin film produced via chemical dropping method

This paper describes the production of selenium sulfide (SeS₂) crystalline thin film on commercial glass substrates, via chemical bath deposition. Transmittance, absorption, dielectric constant and refractive index of the produced films were investigated by UV/VIS Spectrum. It was found that changes occurred on the characteristics of the films and they were determined as a function of selenium sulfide concentration, which varied between 2?×?10^?3 and 5?×?10^?3 M. The structure of the film was analyzed using FTIR spectrum. The calculated refractive index values fell between 1.5 and 1.6, whereas the transmission ratio of the films was around 80–90%. Moreover, a peak in the reflectance was observed at 320–330 nm for all investigated samples. The highest dielectric constant for the films was obtained at the deposition concentration of 0.005 M. This study is believed to be useful for thin film production.     

H_2气氛退火处理对Nb掺杂TiO_2薄膜光电性能的影响

采用电子束沉积方法,以钛酸锶(SrTiO3)为衬底制备铌(Nb)掺杂TiO2薄膜并研究后续H2气氛退火处理对其薄膜样品光电性能的影响.结果发现H2气氛热退火处理能有效改善Nb掺杂TiO2薄膜的导电率,最佳电阻率达到5.46×10-3Ω·cm,在可见光范围内的透光率为60%—80%.导电性能的改善与H2气氛退火处理后多晶薄膜的晶粒尺寸变大和大量的氧空位形成及H原子掺杂有关.     

Development of conductive transparent indium tin oxide (ITO) thin films deposited by direct current (DC) magnetron sputtering for photon-STM applications

Highly conductive and transparent indium tin oxide (ITO) thin films, each with a thickness of 100 nm, were deposited on glass and Si(100) by direct current (DC) magnetron sputtering under an argon (Ar) atmosphere using an ITO target composed of 95% indium oxide and 5% tin oxide for photon-STM use. X-ray diffraction, STM observations, resistivity and transmission measurements were carried out to study the formation of the films at substrate temperatures between 40 and 400 °C and the effects of thermal annealing in air between 200 and 400 °C for between1 and 5 h. The film properties were highly dependent on deposition conditions and on post-deposition film treatment. The films deposited under an Ar atmosphere pressure of ∼1.7×10^-3 Torr by DC power sputtering (100 W) at substrate temperatures between 40 and 400 °C exhibited resistivities in the range 3.0–5.7×10^-5 Ω m and transmissions in the range 71–79%. After deposition and annealing in air at 300 °C for 1 h, the films showed resistivities in the range 2.9–4.0×10^-5 Ω m and transmissions in the range 78–81%. Resistivity and transmission measurements showed that in order to improve conductive and transparent properties, 2 h annealing in air at 300 °C was necessary. X-ray diffraction data supported the experimental measurements of resistivity and transmission on the studies of annealing time. The surface roughness and film uniformity improve with increasing substrate temperature. STM observations found the ITO films deposited at a substrate temperature of 325 °C, and up to 400 °C, had domains with crystalline structures. After deposition and annealing in air at 300 °C for 1 h the films still exhibited similar domains. However, after deposition at substrate temperatures from 40 °C to 300 °C, and annealing in air at 300 °C for 1 h, the films were shown to be amorphous. More importantly, the STM studies found that the ITO film surfaces were most likely to break after deposition at a substrate temperature of 325 °C and annealing in air at 300 °C for 2 or 3 h. Such findings give some inspiration to us in interpreting the effects of annealing on the improvement of conductive and transparent properties and on the transition of phases. In addition, correlations between the conductive/transparent properties and the phase transition, the annealing time and the phase transition, and the conductive/transparent properties and the annealing time have been investigated. Received: 10 July 2000 / Accepted: 27 October 2000 / Published online: 9 February 2001     

ZnS:Mn交流电致发光的效率与Mn浓度的关系和浓度猝灭

从实验上确定了交流电致发光薄膜Y2O3-ZnS:Mn-Y2O3的发光效率与Mn浓度的关系:在低浓度下(10-5～10-4g/g),发光效率随Mn浓度线性增加,在10-3g/g附近发光效率达到最大值,当Mn浓度继续增加时,发光效率开始下降.在ZnS:Mn薄膜中存在两种发光中心—单个Mn中心和Mn对,它们的衰减都是指数形式,它们激发态的寿命随Mn浓度增加而减.Mn对发光中心与单个Mn中心之比随Mn浓度增加而增加.从而减少了有效的发光中心数目,这是浓度猝灭的原因之一.发光效率在高Mn浓度时下降的另外原因是由于电隅极子之间共振能量传递引起浓度猝灭.     

Detection of faceting on (hk0) surfaces of thin gold films by diffraction in the electron microscope at 100 kV

A series of single crystal thin films of gold with (hk0) surfaces ranging between (100) and (310), grown by vapor deposition, was studied in transmission in the electron microscope at 100 kV. For specimens intermediate between (100) and (310) both bright and dark field images contained line structure running parallel to [001]. In certain cases segments were observed lying at 45° and 90° to these lines. Diffraction patterns from these specimens revealed relrods at each reciprocal lattice point running parallel to [100] and [310]. In certain cases [301] and [301?] relrods were also present. No line structure or relrods were detectable for the specimens with (100) or (310) surfaces. The results are consistent with a model in which the (100) and (310) surfaces are essentially flat but surfaces with intermediate orientations consist of appropriate mixtures of (100) and (310) facets plus (301) and (301?) facets in certain cases. The line structure in the images is attributed to “thickness contrast” arising from variations in the specimen thickness due to the facets. The relrods are well explained by the specimen form factor as originally proposed by von Laue. The results prove that faceted structures on thin film surfaces can be conveniently and systematically studied under certain conditions by conventional transmission electron microscopy at 100 kV.     

(111)取向(Pb,La)TiO3铁电薄膜中90°纳米带状畴与热释电性能的研究

采用射频磁控溅射技术在Pt/Ti/SiO₂/Si(100)衬底上生长了掺镧钛酸铅(PLT)铁电薄膜.用X射线衍射技术(XRD)研究了PLT薄膜结晶性能，结果表明PLT薄膜为 (111)择优取向钙钛矿相织构.使用原子力显微镜(AFM)和压电响应力显微镜(PFM) 分别观察了PLT薄膜的表面形貌和对应区域的电畴结构.PFM观察显示PLT薄膜中存在90°纳米带状畴，电畴的极化为首尾相接的低能量的排列方式，带状畴的宽度为20—60nm.研究了PLT10铁电薄膜的制备条件与性能之间的关系.发现在优化条件下制备的PLT10铁电薄膜的介电常数ε_r为365、介电损耗tgδ为0.02，热释电系数γ为2.18×10^-8C·(cm²·K)^-1，可以满足制备非制冷红外探测器的需要. 关键词： PLT薄膜 电畴 PFM 极化     

Fabrication and characterization of freestanding ultrathin diamond-like carbon targets for high-intensity laser applications

Here, we report the fabrication of diamond-like carbon (DLC) thin films using pulsed laser deposition (PLD). PLD is a well-established technique for deposition of high-quality DLC thin films. Carbon tape target was ablated using a KrF (248 nm, 25 ns, 20 Hz) excimer laser to deposit DLC films on soap-coated substrates. A laser fluence between 8.5 and 14 J/cm² and a target to substrate distance of 10 cm was used. These films were then released from substrates to obtain freestanding DLC thin foils. Foil thicknesses from 20 to 200 nm were deposited using this technique to obtain freestanding targets of up to 1-inch square area. Typically, 100-nm-thick freestanding DLC films were characterized using different techniques such as AFM, XPS, and nano-indentation. AFM was used to obtain the film surface roughness of 9 nm rms of the released film. XPS was utilized to obtain 74 % sp², 23 % sp³, and 3 % C–O bond components. Nano-indentation was used to characterize the film hardness of 10 GPa and Young’s modulus of 110 GPa. Damage threshold properties of the DLC foils were studied (1,064 nm, 6 ns) and found to be 7 × 10¹⁰ W/cm² peak intensity for our best ultrathin DLC foils.     

Non-vacuum, single-step conductive transparent ZnO patterning by ultra-short pulsed laser annealing of solution-deposited nanoparticles

A solution-processable, high-concentration transparent ZnO nanoparticle (NP) solution was successfully synthesized in a new process. A highly transparent ZnO thin film was fabricated by spin coating without vacuum deposition. Subsequent ultra-short-pulsed laser annealing at room temperature was performed to change the film properties without using a blanket high temperature heating process. Although the as-deposited NP thin film was not electrically conductive, laser annealing imparted a large conductivity increase and furthermore enabled selective annealing to write conductive patterns directly on the NP thin film without a photolithographic process. Conductivity enhancement could be obtained by altering the laser annealing parameters. Parametric studies including the sheet resistance and optical transmittance of the annealed ZnO NP thin film were conducted for various laser powers, scanning speeds and background gas conditions. The lowest resistivity from laser-annealed ZnO thin film was about 4.75×10⁻² Ω cm, exhibiting a factor of 10⁵ higher conductivity than the previously reported furnace-annealed ZnO NP film and is even comparable to that of vacuum-deposited, impurity-doped ZnO films within a factor of 10. The process developed in this work was applied to the fabrication of a thin film transistor (TFT) device that showed enhanced performance compared with furnace-annealed devices. A ZnO TFT performance test revealed that by just changing the laser parameters, the solution-deposited ZnO thin film can also perform as a semiconductor, demonstrating that laser annealing offers tunability of ZnO thin film properties for both transparent conductors and semiconductors.