铀的结构相变及力学性能的第一性原理计算

基于密度泛函理论, 分别计算了α, γ铀的晶格常数、平衡态体积、体弹模量及其导数等, 与实验和其他第一性原理计算结果符合较好; 并根据焓-压强曲线得到了两相的相变压强～111GPa. 通过体心立方结构理想拉伸强度的计算, 分析其在极端加载条件下的结构行为. 另外, 计算了小应变情况下U-Nb (6.25at.%) 的能量-应变关系, 发现对应于剪切模量c’的应变会使得该结构的能量降低, 揭示了该结构的力学不稳定性. 关键词： 铀 相变 理想强度 结构稳定性     

高生长速度条件下的“层片↔棒状”共晶转变机理研究

低速生长条件下, 共晶“层片↔棒状”转变只由两相的体积分数控制. 高速情况下, 这种转变有时亦发生, 其转变机理不清楚. 本文应用竞争生长准则, 结合高速生长条件下层片共晶和棒状共晶生长模型研究了生长速度引起的“层片↔棒状”转变机理. 结果显示: 体积分数在临界值附近很小的范围内, 生长速度和溶质配分系数的增大可引起“棒状→ 层片”共晶转变; 而当体积分数远离临界值时, 转变不发生. 生长速度名义上引起“层片↔棒状”共晶转变实际上是由生长速度变化引起的体积分数的变化导致的. 关键词： “层片↔棒状”共晶转变 竞争生长 生长速度 体积分数     

Dihydrogen bond in C2H4− n Cl n ··· NaH (n = 0, 1, 2, 3) complexes: ab initio,AIM and NBO studies

The dihydrogen-bonded complexes of ethylene and its chlorine derivatives with sodium hydride have been systematically investigated at the MP2/6-311++G(d,p) level. The studied complexes are divided into three groups (including Linear, Five- and Six-membered cyclic structures) based on the optimized structures. The structural, energetic and topological parameters are presented and analysed in terms of their possible correlation with the interaction energies and the intermolecular H?···?H distances. The nature of the electrostatic interaction in this type of dihydrogen bond has also been unveiled by means of atoms in molecules (AIM) and natural bond orbital (NBO) analysis. The effect of ring structure on the dihydrogen bonding systems has been considered by comparing with the corresponding linear structure. NBO analysis suggests that the electron density transfer (EDT) in cyclic structures have dual-channel character.     

The Effect of OMMT on the Morphology and Mechanical Properties of PVC/ABS Blends

Poly(vinyl chloride) (PVC)/acrylonitrile-butadiene-styrene (ABS) blends containing organically modified montmorillonite (OMMT) were prepared using a twin-screw extruder followed by injection molding. The OMMT dispersion was evaluated by X-ray diffraction and transmission electron microscopy. The clay was preferentially situated in the PVC phase and across the interfaces of PVC/ABS. The effect of the addition of OMMT on the morphology and mechanical properties was also evaluated. Scanning electron microscopy revealed a large reduction in domain size when OMMT was used. The mechanical properties were studied through tensile and impact tests. The yield stress increased when an appropriate amount of OMMT was used without impairing the impact strength.     

Interaction Between Neuroglobin and Caffeine by Multispectroscopic Methods

The interaction between neuroglobin (Ngb) and caffeine was studied by spectroscopy. UV-Vis spectra revealed that caffeine did not influence the native hexa-coordinated heme structure of neuroglobin. Fluorescence spectra indicated that caffeine could quench the intrinsic fluorescence of neuroglobin through static quenching mechanisms. The calculated thermodynamic parameters showed that the electrostatic force was the main intermolecular force in the reaction. Results also indicated that the microenvironmental changes of tryptophan and tyrosine residues within neuroglobin are inapparent. Furthermore, the circular dichroism (CD) spectra implied that caffeine could induce the formation of α-helix structure of neuroglobin.     

Image denoising using trivariate prior model in nonsubsampled dual-tree complex contourlet transform domain and non-local means filter in spatial domain

Image denoising is always the basic problem of image processing, and the main challenge is how to effectively remove the noise and preserve the detailed information. This paper presents a new image denoising algorithm based on the combination of trivariate prior model in nonsubsampled dual-tree complex contourlet transformlet transform (NSDTCT) domain and non-local means filter (NLMF) in spatial domain. Firstly, NSDTCT is constructed by combining the dual-tree complex wavelet transform (DTCWT) and nonsubsampled directional filter banks (NSDFB). The noisy image is decomposed by using NSDTCT. Secondly, based on the correlation between the interscale and intrascale dependencies of NSDTCT coefficients, the distribution of the high frequency coefficients is modeled with the trivariate non-Gaussian distribution model. A nonlinear trivariate shrinkage function is derived in the framework of Bayesian theory, and then the denoised coefficients are obtained and inverse NSDTCT is performed to get the initial denoised image. Finally, NLMF is used to smooth the initial denoised image. Simulation experiment shows that our algorithm can obtain better performances than those outstanding denoising algorithms in terms of peak signal-to-noise ratio (PSNR), mean structural similarity (MSSIM) as well as visual quality.     

ZnO nanowire array ultraviolet photodetectors with self-powered properties

A ZnO nanowire (NW) array ultraviolet photodetector (PD) with Pt Schottky contacts has been fabricated on a glass substrate. Under UV light illumination, this PD showed a high photo-to-dark current ratio of 892 at 30 V bias. Interestingly, it was also found that this PD had a high sensitivity of 475 without external bias. This phenomenon could be explained by the asymmetric Schottky barrier height (SBH) at the two ends causing different separation efficiency of photogenerated electron–hole pairs, which resulted in the formation of photocurrent. It is anticipated to have potential applications in self-powered UV detection field.     

Lipschitz局部严格伪压缩映象的迭代逼近

设Ｋ是一致光滑Ｂａｎａｃｈ空间Ｋ的非空子集，Ｔ：Ｋ→Ｘ是Ｌｉｐｓｃｈｉｔｚ局部严格伪压缩映象。本文给出一个迭代序列强收敛到Ｔ的唯一不动点，并给出一个涉及Ｌｉｐｓｃｈｉｔｚ局部强增殖映象Ｔ的非线性方程Ｔｘ＝ｆ的解的迭代逼近。