极性晶体中强耦合表面磁极化子特性

研究极性晶体中表面磁极化子的特性。采用Huybrechts线性组合算符和幺正变换方法,导出了晶体中强耦合表面磁极化子处于基态的振动频率和有效哈密顿量,讨论了坐标z的两种极限情况,对RbCl晶体进行了数值计算。结果表明:振动频率和平行有效哈密顿量随磁场的增加而增大。     

机翼大攻角下失速颤振的气动弹性研究

本文采用流固耦合的数值方法研究了机翼在0°～50°攻角下的颤振。计算结果表明,随着来流攻角α0的增大,机翼的固有频率对颤振的影响越来越大,颤振由线性的强迫振动逐渐发展成为非线性的自激振动,而当α0增加到一定程度以后,大尺度分离流交替地从机翼头部和尾部产生,机翼和流场会发生共振,引起机翼的失速颤振。     

High-temperature expansions to fifteenth order

High-temperature series expansions of the susceptibility and second moment to 15th order are calculated for zero external field on the linear chain (LC), plane square (PSQ), simple cubic (SC), and body-centered cubic (BCC) lattices. Checks for specific models against pertinent work in the literature are detailed.     

8 mm回旋行波管和返波管的三折螺旋波纹波导色散分析

 三折螺旋波纹波导使TE11模和TE21模相互耦合，其色散曲线能够在宽频带内与电子回旋共振，因此需要对色散方程进行研究。提出了适合工程实用的行波模式和返波模式的色散方程，并对方程中的耦合系数进行了简化，误差在1%左右。利用CST软件的VBA语言对螺旋波纹波导进行建模和计算，根据模拟得到的传输特性曲线的特点，提出一种模拟方法，将模拟与理论计算得到的色散曲线作对比，误差在5%左右。     

ZnSe及ZnSe/GaAs异质结构中压力导致的直接禁带向间接禁带的转变

用经验赝势方法计算了体ZnSe以及ZnSe/GaAs单异质结系统中ZnSe外延层г、X、L等特殊对称点导带底能量随压力的变化。结果表明，同Si、Ge、GaAs等半导体材料不同，ZnSe的X点导带底具有正的压力系数，但比г点的压力系数小，这是ZnSe材料以及ZnSe基异质结构材料发生直接禁带向间接禁带的转变时所需转变压力较大的根本原因。研究了ZnSe/GaAs异质结构中晶格失配造成的应变对外延层г、X、L对称点压力系数的影响，表明这种晶格失配造成的应变可以极大地减小ZnSe外延层材料由直接禁带向间接禁带的转变压力。     

U：CaF2晶体的分凝特性与光谱性质

应用TGT法生长了直径为75mm的U：CaF2晶体，宏观上透明完整.应用公式K0=Cs/Cl计算了U在CaF2晶体中的分凝系数等于0.53.应用溶质分布一般公式Cs=K0C0(1-g)K0-1，计算U的浓度分布与测量值，数值符合说明晶体生长过程接近平衡状态.分析不同条件下生长的U: CaF2晶体的晶胞参数和吸收光谱，结果表明生长气氛决定U的价态及电荷补偿机理：无PbF2存在的条件下，U为+4价，晶体呈绿色；PbF2的加入起到氟化去氧作用，U倾向于以离子半径最接近于Ca2+的U3+存在，晶体呈红色.从晶体生长开始到结束的部位，U3+:CaF2晶体吸收光谱的峰位不变，峰强呈现与U浓度相同的增加趋势.U3+:CaF2晶体外层厚约5mm处呈黄色，含有U3+和U2+的混合价态离子，其原理是石墨坩埚的还原作用通过单质铅，使部分的U3+进一步还原成了U2+. 关键词： 铀 氟化钙晶体 分凝系数 晶胞参数     

Correlation between the Mechanical Properties and the Amount of Desorbed Water for Composites Based on Low-Density Polyethylene and Linen Yarn Production Waste

The effect of the amount of desorbed water on the mechanical properties of composites based on low-density polyethylene and linen yarn production waste (LW) is analyzed by statistical methods. It is shown that the amount of absorbed water decreases during the desorption process at room temperature both for specimens modified and unmodified with diphenylmethane diisocyanate (DIC.) The most sensitive to the action of water is the elastic modulus, which decreases considerably under the effect of water and is fully restored in the desorption process. The tensile strain also increases with the amount of absorbed water. It is found that the elastic modulus of the unmodified composite correlates linearly with the amount of desorbed water. Between the amount of desorbed water and the tensile strain, as well the specific work of deformation, a negative linear correlation is revealed. After water desorption, all strength and deformation characteristics of both the modified and unmodified composites are fully recovered.__________Translated from Mekhanika Kompozitnykh Materialov, Vol. 41, No. 4, pp. 515–524, July–August, 2005.     

Non‐empirical calculations of NMR indirect carbon–carbon coupling constants. Part 4: Bicycloalkanes

A systematic study of the one‐bond and long‐range J(C,C), J(C,H) and J(H,H) in the series of nine bicycloalkanes was performed at the SOPPA level with special emphasis on the coupling transmission mechanisms at bridgeheads. Many unknown couplings were predicted with high reliability. Further refinement of SOPPA computational scheme adjusted for better performance was carried out using bicyclo[1.1.1]pentane as a benchmark to investigate the influence of geometry, basis set and electronic correlation. The calculations performed demonstrated that classical ab initio SOPPA applied with the locally dense Dunning's sets augmented with inner core s‐functions used for coupled carbons and Sauer's sets augmented with tight s‐functions used for coupled hydrogens performs perfectly well in reproducing experimental values of different types of coupling constants (the estimated reliability is ca 1–2 Hz) in relatively large organic molecules of up to 11 carbon atoms. Additive coupling increments were derived for J(C,C), J(C,H) and J(H,H) based on the calculated values of coupling constants within SOPPA in the model bicycloalkanes, in reasonably good agreement with the known values obtained earlier on pure empirical grounds. Most of the bridgehead couplings in all but one bicycloalkane appeared to be essentially additive within ca 2–3 Hz while bicyclo[1.1.1]pentane demonstrated dramatic non‐additivity of ?14.5 Hz for J(C,C), +16.6 Hz for J(H,H) and ?5.5 Hz for J(C,H), in line with previous findings. Non‐additivity effects in the latter compound established at the SOPPA level should be attributed to the through‐space non‐bonded interactions at bridgeheads due to the essential overlapping of the bridgehead rear lobes which provides an additional and effective non‐bonding coupling path for the bridgehead carbons and their protons in the bicyclopentane framework. Copyright © 2003 John Wiley & Sons, Ltd.     

Preparation, structure and properties of novel 1,3-dithiol-2-ylidene derivatives containing bis(ethynylpyridine) units

1,3-Dithiol-2-ylidene derivatives containing bis(ethynylpyridine) units were synthesized using a Pd-catalyzed reaction of the corresponding dibromide. X-Ray crystal analysis revealed unique crystal structures depending on the aromatic groups. The absorption spectra and redox properties indicated intramolecular charge-transfer interactions between the 1,3-dithiole unit and the pyridyl parts.     

用于机械振动实时监测的光纤光栅有源传感装置

把一对中心反射波长分别为1562.11nm和1562.71nm的光纤光栅粘贴在均质、等厚、等腰三角形悬臂梁上下表面作为环形腔光纤激光器端镜，当机械振动激励自由端时，通过观测激光输出脉冲，地施加于自由端的机械振动的频率进行了实时监测；观察两光栅波长漂移量差值的变化，可在0～6.1mm的范围内判断所测振动的振幅。低于100Hz时，实验结果与实际值基本吻合。