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。     

Production rates of cosmogenic nuclei on the lunar surface

A physical model for Geant4-based simulation of the galactic cosmic ray (GCR) particles' interaction with the lunar surface matter has been developed to investigate the production rates of cosmogenic nuclei. In this model the GCRs, mainly very high energy protons and α particles, bombard the surface of the Moon and produce many secondary particles, such as protons and neutrons. The energies of protons and neutrons at different depths are recorded and saved as ROOT files, and the analytical expressions for the differential proton and neutron fluxes are obtained through the best-fit procedure using ROOT software. To test the validity of this model, we calculate the production rates of the long-lived nuclei ¹⁰Be and ²⁶Al in the Apollo 15 long drill core by combining the above differential fluxes and the newly evaluated spallation reaction cross sections. Our numerical results show that the theoretical production rates agree quite well with the measured data, which means that this model works well. Therefore, it can be expected that this model can be used to investigate the cosmogenic nuclei in future lunar samples returned by the Chinese lunar exploration program and can be extended to study other objects, such as meteorites and the Earth's atmosphere.     

First-Principles Calculation of Electronic Structure and Optical Properties of Sb-Doped ZnO

The geometric structure, electronic structure, optical properties and the formation energy of Sb-doped ZnO with the wurtzite structure are investigated using the first-principles ultra-soft pseudo-potential approach of plane wave based upon the density functional theory. The calculated results indicate that the volume of ZnO doped with Sb becomes larger, and the doping system yields the lowest formation energy of Sb on the interstitial site and the oxygen site. Furthermore, Sb dopant first occupies the octahedral oxygen sites of the wurtzite structure. It is found that Sb substituting on oxygen site behaves as a deep acceptor and shows the p-type degenerate semiconductor character. After doping, the electron density difference demonstrates the considerable electron charge density redistribution, which induces the effect of Sb-doped ZnO to increase the charge overlap between atoms. The density of states move towards lower energy and the optical band gap is broadened. Our culated results are in agreement with other experimental results and could make more precise monitoring and controlling possible during the growth of ZnO p-type materials.     

First-principles study of La and Sb-doping effects onelectronic structure and optical properties of SrTiO3

The effects of La and Sb doping on the electronic structure and optical properties of SrTiO 3 are investigated by first-principles calculation of the plane wave ultra-soft pseudo-potential based on density functional theory. The calculated results reveal that corner-shared TiO 6 octahedra dominate the main electronic properties of SrTiO 3 , and its structural stability can be improved by La doping. The La 3+ ion fully acts as an electron donor in Sr 0.875 La 0.125 TiO 3 and the Fermi level shifts into the conduction bands (CBs) after La doping. As for SrSb 0.125 Ti 0.875 O 3 , there is a distortion near the bottom of the CBs for SrSb 0.125 Ti 0.875 O 3 after Sb doping and an incipient localization of some of the doped electrons trapped in the Ti site, making it impossible to describe the evolution of the density of states (DOS) within the rigid band model. At the same time, the DOSs of the two electron-doped systems shift towards low energies and the optical band gaps are broadened by about 0.4 and 0.6 eV for Sr0.875La0.125TiO3 and SrSb0.125Ti0.875O3 , respectively. Moreover, the transmittance of SrSb0.125Ti0.875O3 is as high as 95% in most of the visible region, which is higher than that of Sr0.875La0.125TiO3 (85%). The wide band gap, the small transition probability and the weak absorption due to the low partial density of states (PDOS) of impurity in the Fermi level result in the significant optical transparency of SrSb0.125 Ti0.875 O3 .     

管材冷弯回弹的计算公式

本文对管材冷弯成弯头或盘管的成型过程进行了弹塑性分析,求出了成型胎具半径r和成品弯管曲率半径即设计尺寸R之间的关系式。实践测量数据和计算结果表明,该公式具有精度高、使用方便的特点、可直接用于生产实践。     

一种高岭土基多孔硅材料的制备及其对Ca2+和Mg2+的吸附

成功合成了一种高岭土基新型多孔硅材料（ASM）并以FTIR,XRD,FE-SEM和N₂吸附-脱附进行了系统的表征。ASM的制备过程涉及两步：SiO₃^2-提取和ASM的制备。SiO₃^2-提取的最优条件为煅烧温度为960℃,NaOH浓度为20%,反应温度为90℃,反应时间为90 min,在此条件下SiO₃^2-提取率为60.45%（w/w）。以此提取液为原材料,调整提取液中SiO₃^2-的浓度为12 g·L^-1,反应温度为90℃,反应时间为60 min,然后再搅拌2 h可制得ASM。以此ASM对Ca²⁺和Mg²⁺进行吸附研究,脱除率分别可达94.99%和62.32%。     

PET image reconstruction with a system matrix containing point spread function derived from single photon incidence response

A point spread function(PSF)for the blurring component in positron emission tomography(PET)is studied.The PSF matrix is derived from the single photon incidence response function.A statistical iterative reconstruction(IR)method based on the system matrix containing the PSF is developed.More specifically,the gamma photon incidence upon a crystal array is simulated by Monte Carlo(MC)simulation,and then the single photon incidence response functions are calculated.Subsequently,the single photon incidence response functions are used to compute the coincidence blurring factor according to the physical process of PET coincidence detection.Through weighting the ordinary system matrix response by the coincidence blurring factors,the IR system matrix containing the PSF is finally established.By using this system matrix,the image is reconstructed by an ordered subset expectation maximization(OSEM)algorithm.The experimental results show that the proposed system matrix can substantially improve the image radial resolution,contrast,and noise property.Furthermore,the simulated single gamma-ray incidence response function depends only on the crystal configuration,so the method could be extended to any PET scanner with the same detector crystal configuration.     

带环境污染的与年龄相关的非线性种群动力系统的最优控制

研究带环境污染的与年龄相关的非线性种群动力系统的最优控制问题,利用不动点定理得出系统非负解的存在性和唯一性,利用极大化序列及紧性证明最优控制的存在性,利用法锥方法得到控制问题的最优条件.     

First-Principles Study on Magnetic Properties of V-Doped ZnO Nanotubes

Electronic and magnetic properties of V-doped ZnO nanotubes in which one of Zn^2＋ ions is substituted by V^2＋ ions are studied by the first-principles calculations of plane wave ultra-soft pseudo-potential technology based on the spin-density function theory. The computational results reveal that spontaneous magnetization in Vdoped （9,0） ZnO nanotubes can be induced without p-type or n-type doping treatment, and the ferromagnetism is isotropic and independent of the chirality and diameter of the nanotubes. It is found that V-doped ZnO nanotubes have large magnetic moments and are ferromagnetic half-metal materials. Moreover, the ferromagnetic coupling among V atoms is generated by O 2p electron spins and V 3d electron spins localized at the exchanging interactions between magnetic transitional metal （TM） impurities. The appearance of ferromagnetism in V-doped ZnO nanotubes gives some reference to fabrication of a transparent ferromagnet which may have a great impact on industrial applications in magneto-optical devices.