Atomistic analyses of the effect of temperature and morphology on mechanical strength of Si–C–N and Si–C–O nanocomposites

3-D molecular dynamics (MD) analyses of SiC–Si₃N₄ nanocomposite deformation and SiCO nanocomposite deformation are performed at 300 K, 900 K, and 1500 K. In SiC–Si₃N₄ nanocomposites, distribution of second phase SiC particles, volume fraction of atoms in GBs, and GB thickness play an important role in temperature dependent mechanical behavior. The deformation mechanism is a trade-off between the stress concentration caused by SiC particles and Si₃N₄–Si₃N₄ GB sliding. The temperature increase tends to work in favor of GB sliding leading to softening of structures. However, microstructural strength increases with increase in temperature when GBs are absent. In the case of SiCO nanocomposites, findings indicate that temperature change dependent amorphization of nanodomains, the nanodomain wall placement, the nanodomain wall thickness, and nanodomain size are important factors that directly affect the extent of crystallinity and the strength against mechanical deformation.     

复杂硐室交叉口转向挑顶施工力学行为研究

长大隧道的辅助坑道与正洞交叉段施工工序繁多,围岩易受到开挖扰动,进而产生失稳破坏。以伏牛山隧道为工程背景,借助有限元软件PLAXIS3D构建三维数值模型,模拟了辅助坑道进入正洞的施工过程,研究了小导洞转向挑顶施工及正洞反向台阶法开挖的施工力学行为与三维空间效应,分析了施工过程中围岩应力、拱顶沉降、洞周横向收敛位移及围岩塑性区演化规律。结果表明:横向通道交叉口段施工会导致交叉口附近风机房正洞围岩产生应力重分布,在正洞拱顶及右拱腰处形成拉应力,沿风机房纵向影响范围约为1倍洞径; 风机房拱顶最终沉降量为3.7～3.9 mm,在交叉口及其附近,以小导洞爬坡挑顶阶段和风机房正洞反向开挖通过时引起的拱顶沉降量最大,小导洞转向挑顶施工引起的拱顶总沉降量相对较小; 联络通道左侧进洞使得正洞左侧横向位移增加,进而导致正洞左右两侧横向位移呈现不对称分布; 交叉口处联络通道与风机房产生了连续的塑性区,塑性点主要在开挖侧壁,拱腰处最为集中,向上延伸至拱肩,拱脚处向下发展至一定深度; 针对小导洞扩挖施工过程中交叉口、上台阶侧壁、底面出现的少量受拉破坏点,施工中应对这些部位予以重点关注,及时施作初期支护,防止局部掉块。     

纤维对薄层砂浆早期塑性收缩的影响

提出了一种利用视频显微镜技术来测量薄层砂浆早期塑性收缩的新方法,研究了纤维种类、聚丙烯纤维掺量及长度、纤维几何形态对薄层砂浆早期塑性收缩的影响。结果表明随着聚丙烯纤维掺量的增加,砂浆的塑性收缩值有所减小,说明聚丙烯纤维的掺入可以有效地抑制砂浆的塑性收缩;3mm、12mm长的聚丙烯纤维较6mm、9mm长的聚丙烯纤维对砂浆塑性收缩的抑制作用大;在抑制砂浆收缩性能上圆形截面纤维优于Y形截面纤维;掺聚丙烯纤维试样的塑性收缩较掺玄武岩纤维试样小,但两者的差距不大。     

Geometric and electronic structure of Cs adsorbed Ga0.5Al0.5As (001) and (011) surfaces: a first principles research

Using plane-wave ultrasoft pseudopotential method based on first-principles density functional theory, the adsorption of Cs atom on Ga_0.5Al_0.5As (001) and (011) surfaces is investigated. The adsorption energy, geometric structure, E-Mulliken bond population, charge-transfer index, work function, dipole moments, band structure and density of state of Cs/(001) and Cs/(011) systems are calculated, the stability, ionicity and electronic structure of Cs/(001) and Cs/(011) systems are compared. Result shows that (001) is more benefital for photoelectric activation and photoemission than (011).     

Efficient H2 production by photocatalytic water splitting under UV or solar light over variously modified TiO2-based catalysts

This paper focused for the first time on the comparison between three different approach to modify the chemico-physical properties of TiO₂-based photocatalysts and their effect in the H₂ production by photocatalytic water splitting both under UV and solar light irradiation, under the same experimental conditions. The application of pulsed laser irradiation to aqueous TiO₂ suspensions (first approach) induced structural transformations both on the bulk and on the surface of TiO₂, boosting the H₂ production, under UV light irradiation, of almost three times (20.9 mmol/g_cat·h) compared to bare TiO₂ (7.7 mmol/g_cat·h). The second strategy was based on a templating method to obtain TiO₂ with a macroporous structure to favour an efficient light absorption process inside the material pores, thus allowing a high H₂ production (0.64 mmol/g_cat·h) under solar light irradiation. This performance was further enhanced when the macroporous TiO₂ was coupled with CeO₂ or W (third approach). In the latter case the H₂ production increased to 0.72 mmol/g_cat·h for macroporous TiO₂CeO₂ and to 0.82 mmol/g_cat·h for macroporous TiO₂W. This work highlights how it is possible to tune the TiO₂ photocatalytic properties with easy and green procedures to obtain environmental friendly catalyst for hydrogen production.     

MgO界面层对n-ZnO纳米棒/p-GaN异质结LED光电性能的影响

为了较好地实现n-ZnO的电致发光(EL),利用水热法在p-GaN外延片上制备了ZnO纳米棒阵列,构造了n-ZnO纳米棒/p-GaN异质结LED原型器件,并研究了MgO界面层对器件光电性能的影响。结果表明,n-ZnO纳米棒/p-GaN异质结器件具有明显的二极管整流效应。室温、正向偏压下,n-ZnO纳米棒/p-GaN异质结LED仅在430nm附近具有单一的发光峰,而n-ZnO纳米棒/MgO/p-GaN异质结LED的电致发光光谱由一个从近紫外到蓝绿光区的宽发光带组成。结合光致发光(PL)谱和Anderson能带模型,深入分析了n-ZnO纳米棒/p-GaN异质结的载流子复合机制。     

三聚氰胺衍生物在高温油田采出水中的缓蚀作用及其机制

以三聚氰胺为基体,通过2步反应制备了三聚氰胺衍生物——三聚氰胺缩甲醛丁二酸钠(MFSS)。采用质量损失法、极化曲线法、交流阻抗法和量子化学计算考察了MFSS在高温模拟油田采出水中对X80钢的缓蚀性能及其缓蚀机制。质量损失分析表明,当MFSS缓蚀剂质量浓度为180 mg/L时,在60 ℃和80 ℃下X80钢的缓蚀率分别可达91.9%和93.7%,说明MFSS可有效地抑制X80钢在油田采出水中的腐蚀;电化学分析表明,MFSS缓蚀剂对X80钢腐蚀的阴、阳极反应过程均有抑制作用,但其抑制阳极反应更为显著,属于以抑制阳极反应为主的混合型缓蚀剂;量子化学计算表明,MFSS分子的HOMO轨道主要集中在胺基基团以及—C=N基团上,三嗪环通过π电子与Fe的螯合作用而平行吸附于Fe(001)面上,缩甲醛丁二酸酯取代基则在Fe(001)面的竖直方向。     

热轧钢带信息管理系统的设计与实现

将光电测量技术和计算机技术应用到轧钢车间冷热轧生产线,实现了对热轧钢带的在线动态测量和记录,应用世纪星监控组态软件实现了信息管理自动化,为生产者和客户提供了准确的产品信息,实现了企业对生产质量的在线优化控制,创造了显著的经济社会效益.为实现企业信息化又迈进了一步.本文较为详细地论述了系统的硬件构成和数据采集,信息管理的实现,给出了系统的结构图和软件流程图以及工作界面图,并给出了本信息管理系统的部分程序.     

基于Contourlet变换域统计模型的路面图像去噪算法

提出了一种基于Contourlet变换域统计模型的图像去噪算法,用于复杂背景下的路面病害图像,可以获得较为清晰的裂纹病害信息。利用χ2统计假设检验方法得出Contourlet变换系数近似服从拉普拉斯分布,进而应用最大后验贝叶斯估计推导出对含噪图像Contourlet系数的萎缩公式。实验结果表明,该算法能较好地实现噪声抑制和信号保留间的平衡,与小波去噪算法比较,其去噪后图像的信噪比提高4 dB。