理想微裂纹系统中的随机扩展效应

本文讨论了在理想微裂纹系统中,由于微裂纹的随机性扩展,对微裂纹统计演化产生的效应。文中提供了一般的理论框架,给出了便于处理的转移概率的表达式。最后,用数值计算的例子展示了随机模型的统计演化特征,并比较了与确定性扩展模型下统计演化的异同。     

高锰酸钾-甲醛-噻枯唑化学发光体系测定噻枯唑

在酸性条件下,甲醛与高锰酸钾能够产生较弱的化学发光,而噻枯唑的存在能够大大地增强该化学发光强度。在一定浓度范围内,增加的发光强度与噻枯唑的浓度呈良好的线性关系,由此建立了测定噻枯唑的流动注射化学发光新方法。该方法的线性范围为0.03~0.8 mg/L和1.0~5.0 mg/L,检出限为8.9μg/L,对0.3 mg/L噻枯唑平行测定11次,其相对标准偏差为3.9%。方法用于测定环境水样中噻枯唑含量,回收率为95.4%~104.9%。     

Na_3AlF_6-Al_2O_3系熔盐离子结构的拉曼光谱研究

利用激光共焦拉曼光谱仪测定了不同氧化铝含量的Na3AlF6-Al2O3体系的常温与升温拉曼光谱,通过解析该拉曼光谱总结了其离子结构的种类以及随温度的变化规律,并对相应的拉曼谱峰进行了归属。结果表明当温度升至1173K及以上时,样品开始熔化并出现AlF63-→AlF4-的转化,同时伴有复杂离子的生成。将实验结果与模拟计算结合,发现在氧化铝含量较高的样品中存在络合离子Al2O2F42-。     

2-F-环氧丁烷与几种生物小分子间的赝氢键结构

采用密度泛函B3LYP(Becke,three-parameter,Lee-Yang-PaH)/6-311++G**和HF(Hartree Fock)/6-311++G**方法,从理论上探讨了2-F-环氧丁烷分别与几种常见而重要的生物小分子咪唑(Iminazole)、噻唑(Thiazole)和恶唑(Oxazo1e)等分子间的弱相互作用,发现分子间同时存在N…H常规氢键和C-F…H-C赝氢键结构.弱相互作用能计算表明3个复合物的相对稳定性相当.计算结果表明,在C-F…H-C赝氢键结构中,与电子的直接供体F密切相关的共价键C-F键长增大,伸缩振动的频率红移,而作为电子受体的H-C基团,其C-H键伸缩振动光谱蓝移;另外,电子密度拓扑性质表明C-F…H-C赝氢键的共价性及离子性均与常规氢键相当.     

Giant Rashba-type spin splitting at polar surfaces of BiTeI

On the basis of relativistic ab initio calculations, we show that both Te- and I-terminated surfaces of the polar layered semiconductor BiTeI hold surface states with a giant Rashba-type spin splitting. The Te-terminated surface state has nearly isotropic free-electron-like dispersion with a positive effective mass, which along with the giant spin splitting makes BiTeI fulfilling the requirements demanded by many semiconductor-spintronics applications. The I-terminated surface state with its negative effective-mass dispersion reproduces nicely the situation with the Rashba-split surface state on surfaces of noble-metal based surface alloys. The crucial advantage of BiTeI as compared with the surface alloys is the location of the I-terminated surface state in a quite wide band gap.     

Thermal aberrations and high power frequency conversion in a barium nitrate Raman laser

Raman frequency conversion of high average power pulsed Nd:YAG laser radiation into the near IR spectral region in a barium nitrate Raman laser was studied with the emphasis on thermal effects inside the Raman-active medium. The probe-beam technique together with numerical reconstruction, done by integrating the transient heat conduction and paraxial wave equations, revealed dynamics of the induced distortions featuring high-order optical aberrations. By utilizing the Zernike expansion of the reconstructed phase profile and implementing a special focusing geometry of the pump beam, partial compensation of the distortions was realized in a stable configuration of the Raman cavity. Generation of the first-, second-, and third-order Stokes radiation with output power of 17, 9.5, and 5.5 W corresponding to a quantum conversion efficiency of 32, 21, and 13% is reported.     

一种分解指数算符的简洁方法

提出一种新的分解指数算符的方法,这种方法不仅简单易懂,而且有助于找到更多的算符恒等式.     

Evolution from Diffuse Ferroelectric to Relaxor Ferroelectric in Pb1-xBax（Fe1/2Nb1/2）O3 Solid Solutions

Dielectric and ferroelectric characteristics for Pb1-xBax（Fe1/2Nh/2）O3 （x = 0,0.05,0.1,0.15, and 0.2） ceramics are determined together with their structures. X-ray diffraction （XRD） analysis confirms the solid solutions with the cubic structure. The dielectric nature changes from diffuse ferroelectric to relaxor ferroelectric with increasing x, while the phase transition temperature Tc （or Tm） decreases monotonously. The diffuse ferroelectric phase transition is observed in the solid solutions with 0≤x ≤0.05. For Pbl-xBax（Fe1/2Nb1/2）O3 with 0.1≤ x≤0.2, relaxor ferroelectric behavior is determined, and the Vogel-Fulcher equation is used to describe the relaxor behavior. The 1/ε versus T plots reveal the diffusion dielectric characteristics in both diffuse and relaxor ferroelectrics.     

Dynamics of the BiTeI lattice at high pressures

Raman measurements of the phonon spectrum of BiTeI at pressures of up to 20 GPa have been performed. A decrease in the linewidth of E² vibration by almost a factor of 2 with an increase in the pressure to 3 GPa has been detected. The frequencies of all four Raman active modes increase monotonically with the pressure. These lines are observed in spectra up to ～8 GPa. Sharp change in the spectrum occurs at pressures of 8–9 GPa, indicating a transition to the high-pressure phase, which holds up to 20 GPa. This transition is reversible and hardly has any hysteresis. A sample in the high-pressure phase is single crystal.