ZnO-SnO2透明导电薄膜的制备及性能研究

采用二步成胶工艺制备ZnO-SnO₂透明导电薄膜,应用X射线衍射、原子力显微镜、紫外-可见分光光度计、薄膜分析仪及四探针仪等对薄膜的结构、表面微观形貌、透过率和导电性能进行表征.结果表明,锌锡摩尔比为9/12,退火温度为500 ℃时,薄膜的透过率达90%,电阻率为3.15×10-3 Ω·cm.与其它工艺相比,二步成胶工艺所制备出的ZnO-SnO₂透明导电薄膜性能优异.     

Adsorption and Reaction of CO on （100） Surface of SrTiO3 by Density Function Theory Calculation

Adsorption and reaction of CO on two possible terminations of SrTiO3 （100） surface are investigated by the first-principles calculation of plane wave ultrasoft pseudopotentiai based on the density function theory. The adsorption energy, Mulliken population analysis, density of states （DOS） and electronic density difference of CO on SrTiO3 （100） surface, which have never been investigated before as far as we know are performed. The calculated results reveal that the Ti-CO orientation is the most stable configuration and the adsorption energy （0.449eV） is quite small. CO molecules adsorb weakly on the SrTiO3 （100） surface, there is predominantly electrostatic attraction between CO and the surface rather than a chemical bonding mechanism.     

结构描述符正交化及典型相关分析在饱和醇、醚质谱分类中的应用

结构描述符正交化及典型相关分析在饱和醇、醚质谱分类中的应用;饱和醇醚;模式识别;质谱分类变量;块变量;典型相关分析     

Investigation of scatter from out of the field of view and multiple scatter in PET using Monte Carlo simulations

In fully three-dimensional (3D) positron emission tomography (PET) imaging, the scatter fraction (SF) is about 40%-60%, which may degrade the imaging quality severely. Scatter correction is important for high quality image reconstruction. Model-based scatter correction has been proved to be accurate and available in clinical PET. However, it does not correct the scatter from out of the field of view (OFOV) and multiple scatters. In this study, we demonstrate the radial and axial distribution of scatters from OFOV when the source is located in different radial positions. In order to apply the above conclusions to different PET systems, we characterize the scatters from OFOV as a function of the ratio of the scanner diameter to the length of the axial field of view (AFOV) by modeling several typical whole-body and micro PET systems. The proportions of true events (S_0-0), single scatter of one photon (S_1-0) , single scatter of both photons (S_1-1) , double scatter of one photon (S_2-0) and multiple scatter (S_m) are also calculated and compared. Here the 3D-PET Monte Carlo simulations are performed with the Geant4 Application for Tomography Emission (GATE). In summary, the scatters from OFOV tend to be recorded on the lines of response (LOR) far away from the source. They have a much more serious impact on whole-body PET than micro PET depending on the ratio of scanner diameter to the length of AFOV. In whole-body PET, twice scatters including single scatter of both photons (S_1-1) and double scatter of one photon (S_2-0) add up to about 12% so that twice scatter correction must be taken into account to acquire a high quality reconstruction image.     

二维系统传递矩阵法

以薄板横向振动的振动特性问题为例提出了二维系统传递矩阵法. 从质点和无质量梁的传递 矩阵出发,建立了按列排列的薄板子结构的传递矩阵. 用二维系统传递矩阵法获得了整个板 的总体传递方程,从而可得到板在任意一种边界条件下的特征方程. 数值求解了两种情况下 薄板横向振动的固有振动特性. 计算结果表明,用该方法可用于研究类似薄板的二维系统的 动力学问题,且无需建立系统的总体动力学方程.     

考虑两相流内弹道的自行火炮发射动力学计算

为了更加准确地计算火炮弹丸的起始扰动,将两相流内弹道应用于发射动力学研究。建立了完整的自行火炮系统发射动力学方程组,包括火炮系统的体动力学方程组、弹丸在膛内运动的动力学方程以及两相流内弹道方程。编制了计算程序,实现了对某自行火炮发射过程的数值模拟,在准确计算内弹道过程的同时,获得了火炮的动力响应、弹丸膛内运动和起始扰动。部分模拟结果与实验实测结果吻合较好。计算表明,采用两相流内弹道模型将提高发射动力学计算精度。     

破碎发射药形状特征量的计算方法

分析了发射药形状特征量与密闭爆发器试验中发射药的燃烧压力曲线之间的关系,提出了估算破碎发射药形状特征量的方法,并给出了确定发射药形状特征量的详细步骤。对通过落锤实验得到的不同破碎程度的发射药进行了密闭爆发器实验,并利用建立的方法计算了该发射药的形状特征量,计算结果与实验结果吻合较好。     

In2O3电子结构与光学性质的第一性原理计算

采用基于密度泛函理论框架下的第一性原理平面波超软赝势方法, 计算了In2O3电子结构和光学线性响应函数, 系统研究了In2O3电子结构与光学性质的内在关系. 利用计算的能带结构和态密度分析了带间跃迁占主导地位的In2O3材料的能量损失函数、介电函数、反射图谱, 根据电荷密度差分图分析了In2O3材料的化学和电学特性. 研究结果表明In2O3光学透过率在可见光范围内高达85%, 可作为优异的透明导电薄膜材料. 同时, 计算结果为我们制备基于In2O3透明导电材料的设计与大规模应用提供了理论依据, 也为监测和控制这一类透明导电材料的生长过程提供了可能性.     

风沙环境下钢结构涂层的冲蚀磨损力学性能研究

针对钢结构涂层耐久性受风沙侵蚀和劣化问题,在研究风沙环境特征和钢结构涂层力学性能的基础上,利用接触理论和LS-DYNA有限元分析程序分析了涂层受冲蚀时的最大接触动力、最大接触半径、最大接触应力,并分析了应力场分布规律和屈服极限风沙流速度。分析结果表明：最大接触动力、最大接触半径、最大法向动应力随冲蚀速度和角度的增加而增大,当冲蚀速度、角度分别为35m/s、90°时,其达到最大值4.09×10-2N、4.24×10-5m、1.08×107Pa;最大切向动应力随冲蚀角度的增加而减小,当冲蚀速度为35m/s 时,冲蚀角度为5°和90°时对应的应力分别为9.36×107Pa 和0;得到了涂层表面和内部应力场,在对称轴0.56z a=处,剪应力最大值0.277 pτ=1max 0,剪应力最大值点即是材料接触流动的起始点,因此可预计塑性流动将在涂层表面下方开始发生;当垂直冲蚀时涂层材料不屈服的极限射流速度为18m/s。     

In2O3电子结构与光学性质的第一性原理计算

采用基于密度泛函理论框架下的第一性原理平面波超软赝势方法, 计算了In2O3电子结构和光学线性响应函数, 系统研究了In2O3电子结构与光学性质的内在关系. 利用计算的能带结构和态密度分析了带间跃迁占主导地位的In2O3材料的能量损失函数、介电函数、反射图谱, 根据电荷密度差分图分析了In2O3材料的化学和电学特性. 研究结果表明In2O3光学透过率在可见光范围内高达85%, 可作为优异的透明导电薄膜材料. 同时, 计算结果为我们制备基于In2O3透明导电材料的设计与大规模应用提供了理论依据, 也为监测和控制这一类透明导电材料的生长过程提供了可能性.