Pr_2(Fe_(0.8)Co_(0.2))_(14)B磁结构的中子衍射研究

本文报道用中子衍射测定的含硼稀土过渡族金属间化合物Pr_2(Fe_(0.8)Co_(0.2))_(14)B的晶体结构与磁结构。将中子三轴谱仪用作二轴粉末衍射仪,在室温测该化合物粉末样品的中子衍射强度,用轮廓精化法弥合衍射数据。该化合物属Nd_2Fe_(14)B类四方结构,α=8.8110A,c=12.2307A。设Pr,Fe和Co原子磁矩间为铁磁耦合,同一晶位的Fe,Co原子磁矩相等,存在沿c轴的易磁化方向,得到两个非等效Pr原子晶位Pr4f和Pr4g的磁矩1.2μ_B和1.4μ_B,和六个非等效铁族原子晶位T16k_1,T16k_2,T8j_1,T8j_2,T4e和T4c的磁矩2.2,2.1,1.9,3.1,1.6和1.0μ_B。Co原子在六种非等效晶位上的分布是平均的、等几率的。     

部份相干光照明的随机孔屏衍射特性

本文从部份相干理论出发，导出了随机孔屏的衍射强度期望分布及涨落方差表达式；对随机孔屏的衍射特性作了较深入的分析；讨论了光源的空间特性对衍射图形的影响；研究表明：衍射强度的光场分布不仅与孔和屏的几何特性有关，还与光源的形状和大小密切相关，文中还指出：在特定明情况下，形状一定的小孔无论在数目还是尺寸上发生随机变化，都不会改变衍射场的强度期望分布和涨落方差分布。     

非傍轴矢量径向偏振光束的圆孔衍射分析

本刊讯光束的矢量特性在光学检测、显微镜技术、光存储、光通讯以及激光加工等领域的作用已经进行了广泛的研究。然而这些工作大部分仅限于空间均匀的偏振光束,例如线偏振、圆偏振和椭圆偏振。2001年Gori基于琼斯矢量提出了一类非均匀偏振光束,圆柱偏振光束是其中一种特殊的非均匀偏振结构,径向偏振与角向偏振是圆柱偏振的两个本征偏振态。径向偏振光束具有轴对称的电场矢量结构和中空的环状强度分布,它经高数值孔径透镜聚焦后能够产生强度更大的电场纵向分量。     

非全息衍射投影（英文）

提出了一种无需全息计算和相干照明的衍射投影方法和投影系统,利用非相干的准直LED光源和傅里叶变换透镜取代全息迭代计算获得被投影图像的空间频谱,再利用空间频谱在自由空间中的瑞利索墨菲衍射实现了小投射比、无限景深的图像投影.详细推导了投影方法的成像过程,解析了投影系统的强度脉冲响应函数.实验搭建了一套非全息衍射投影系统,对投影过程中产生的像差和亮度不均匀进行矫正,获得了无相干噪音的高品质衍射图像,实现了投射比为0.87的无限景深的衍射投影.在相距大于800 mm的不同深度平面上同时获得了清晰的投影图像,从而验证了方法的可行性.该投影方法和系统在球幕投影、任意曲面屏幕投影和增强现实投影等领域具有潜在的应用.     

非全息衍射投影（英文）

提出了一种无需全息计算和相干照明的衍射投影方法和投影系统,利用非相干的准直LED光源和傅里叶变换透镜取代全息迭代计算获得被投影图像的空间频谱,再利用空间频谱在自由空间中的瑞利索墨菲衍射实现了小投射比、无限景深的图像投影.详细推导了投影方法的成像过程,解析了投影系统的强度脉冲响应函数.实验搭建了一套非全息衍射投影系统,对投影过程中产生的像差和亮度不均匀进行矫正,获得了无相干噪音的高品质衍射图像,实现了投射比为0.87的无限景深的衍射投影.在相距大于800mm的不同深度平面上同时获得了清晰的投影图像,从而验证了方法的可行性.该投影方法和系统在球幕投影、任意曲面屏幕投影和增强现实投影等领域具有潜在的应用.     

强度关联三维衍射层析的实验研究

提出了一种基于强度关联成像的新型三维衍射层析技术.利用强度关联成像技术(鬼成像)可实现无透镜傅里叶变换的特点,并结合衍射层析技术和二步相位恢复算法,使用波长为650 nm的赝热光实现了强度关联三维衍射层析.详细描述了强度关联三维衍射层析的基本原理以及具体实验结果,为在第三代同步辐射光源实现非相干X光衍射成像积累了经验.     

低级晶系Patterson法多解的一般形式

应用Patterson法求解含有重原子的晶体结构时,时常由于重原子具有了高于整个结构的赝对称性而导致轻原子位置的多解(双解、四解乃至八解)。而轻原子位置的多解,在衍射空间中则表现为一定数量的衍射结构振幅分量符号的不确定问题。本文分析了低级晶系(三斜、单斜与正交晶系)所属的74个空间群,对于一个结构不对称单位中含有一个重原子的情况,获得了导致轻原子多解的重原子可能位置、赝对称性、轻原子多解形式、衍射结构振幅分量的分布规律以及应用直接法解决这类问题的具体途径。 关键词：     

粉末衍射谱图分解的模拟退火法

将模拟退火法应用于中子和x射线粉末衍射谱图分解研究中. 该方法有两个主要优点：一是 解谱结果不依赖于峰参数初始值的选取，可以任意给定峰参数初始值而不影响收敛性，因而 能克服传统最小二乘拟合法在拟合多峰严重重叠的复杂谱图时遇到的初始解的选取困难；二 是具有寻找全局最优解的能力，可有效解决谱图分解在数学上的多解性问题，这对于因多峰 重叠而可能存在多个局部最优解的谱图分解很有益处. 详细描述了方法的计算步骤，讨论了 有关参数设置，并通过模拟谱和实际谱例子对模拟退火法与传统最小二乘拟合法进行了比较 ，阐明了前者在处理复杂谱图时的独特优越性. 原则上该方法也可应用到与粉末衍射谱类似 能用峰形函数描述的其他实验谱的拟合研究中. 关键词： 谱图分解 模拟退火法 粉末衍射 分峰     

用超对称幺正变换解扩展的J—C模型

研究发现对于描述强度有关的辐射场与二能级原子的相互作用的J－C哈密吨量存在超对称结构,用超对称幺正变换将哈密顿量对角化,得到了它的本征方程和本征值。     

强度依存耦合J-C模型中光场强度对原子共振荧光的影响

本文应用量子电动力学理论,研究了强度依存耦合的二能级原子与单模光场相互作用系统中,光场强度对原子共振荧光的影响.证明了系统的共振荧光仍有三峰带结构,光场强度的增加,将使三峰带结构更加明显,但当光场强度很大,使得本征谱分裂值等于一个激光光子能量时,三峰带结构变为双峰带结构,而且边峰带由单光子跃迁变为双光子跃迁.     

Experimental contribution to the relaxation problem on the (100) and (110) surfaces of aluminum by LEED data reduction

It is shown that low-energy electron diffraction intensities off crystal surfaces can, despite their apparent complexity, be fully understood with such simple and familiar concepts as Bragg reflections, zero-angle scattering phase shifts, electron penetration depth, and intdermediate beams in multiple scattering. Our emphasis is on direct physical understanding rather than on calculational methods.     

Infrared intensities of the fundamental vibrations of liquid H2O

Infrared absorption intensities of the fundamental vibrations of liquid H₂O have been obtained by measuring transmissions at two sample thicknesses (about 9 and 0.9 μ). The effect of multiple internal reflections on the observed absorptions is examined in terms of thin-film optics. It is shown that this simple method yields precise absorption intensities, without corrections for the effects of multiple internal reflections. The resulting intensities are 89.9 × 10³ cm/mmol and 5.91 × 10³ cm/mmol for the stretching and bending vibrations, respectively. The latter value was estimated after eliminating the absorption of intermolecular vibrations from the 1400–2400 cm^-1 region by means of computer simulation.     

Digital processing of X-ray diffraction patterns from oriented fibers

Accurate measurement of intensity data from x-ray diffraction patterns of oriented fibers is one of the major difficulties in the determination of polymer structures. Accurate diffraction data are particularly important when discrimination between different, but similar, molecular models is required. Although digital processing of diffraction patterns has provided more accurate data than was obtainable by traditional measurements, many of the methods used have been partly subjective and restricted to well-resolved diffraction patterns. Background is a major source of error in intensity measurement. A general method of two-dimensional background removal has been developed. Objective methods of measuring the intensities of Bragg reflections from x-ray diffraction patterns of polycrystal-line fibers are described. A profile fitting method (which is an extension of the previously reported angular deconvolution procedure) for measuring diffraction data from noncrystalline oriented polymers is also presented. These methods have been used to collect data from diffraction patterns of a variety of nucleic acid polymers.     

Statistical approach to multiple-q modulated structures: average Patterson analysis

Using a statistical approach, the average unit cells have been constructed for modulated structures with different types of modulation, from simple sinusoidal to square-wave functions. The obtained unit cells fully describe diffraction intensities of the main reflections and their satellites. A universal distribution, valid for different lengths of the modulation vector, has been found. Average Patterson functions have been constructed and used to distinguish between different types of modulation.     

Ab-initio determination of the incommensurate modulated structure of Bi-2212 from x-ray powder diffraction data －a simulation

A set of x-ray powder diffraction data of the high-T_c superconductor Bi_2Sr_2Ca_1Cu_2O_y (Bi-2212) was simulated based on the experimental single-crystal diffraction data by merging together reflections with diffraction angles (2θ) closer to each other than 0.04 degrees. There are three types of overlapping in the powder diffraction data, i.e. (i) overlapping of main reflections; (ii) overlapping of satellite reflections and (iii) overlapping of main and satellite reflections. The third type of overlapping was first separated into main and satellite components according to the ratio between the average intensity of that of types (i) and (ii). Then the overlapped reflections of main reflections and those of the satellites were uniformly partitioned. Heavy-atom sites in the basic/average structure were found using the uniformly decomposed main reflections by the conventional direct method. Phases of the satellites were derived by the multidimensional direct method. The resultant four-dimensional Fourier maps revealed correctly the essential feature of the modulation. No assumption on either the basic structure or the modulation is needed.     

Calculation of attenuation and x‐ray fluorescence intensities for non‐parallel x‐ray beams

With the nowadays widespreaded use of x‐ray optics in x‐ray fluorescence analysis, large convergence or divergence angles can occur. This experimental situation violates a basic assumption of the usual fundamental parameter quantification procedure. In order to take beam divergences in micro x‐ray fluorescence analysis into account, a way of calculating fluorescence intensities numerically by Monte Carlo integration is described. For three examples of typical micro‐XRF set‐ups the fluorescence intensities and their deviation from the parallel beam geometry are calculated. Furthermore, we propose a new approach with ‘equivalent angles’ which correct for the beam divergences in fundamental parameter methods. Copyright © 2003 John Wiley & Sons, Ltd.     

On the evaluation of bragg intensities in the low-temperature phase of C60

The temperature dependence of Bragg intensities in C₆₀ is discussed for the simple cubic Pa3 phase occurring below 260 K. It is shown that, generally, the intensities of Bragg reflections may be surprisingly strongly affected even by seemingly minor variations of certain parameters. Among these the most important are the respective molecular orientational angles of the so-called pentagon and hexagon orientations, the fractions of molecules adopting these orientations and the lattice parameter. Correct determination of the Debye-Waller factor is found to be unusually difficult because of this behaviour. Numerical calculations are used to provide explicit examples and lead to the conclusion that the evaluation of Bragg intensities in this system requires considerable care.     

A fast,approximation method for LEED intensity calculations

A perturbation series method for obtaining LEED intensities from the transfer matrix method is reported. This approach is based on simple physical considerations and is adaptable to a variety of surface structures. The intensities obtained from this approximation are of comparable accuracy with those obtained by the complete procedure but the computation times are considerably reduced. The method holds promise for intensity calculations on crystals with surface layers of adsorbed atoms.     

Simple Least-Squares Estimation of Intensities of Overlapping Signals in 2D NMR Spectra

It is described how a least-squares estimate of a two-dimensional NMR signal intensity can be calculated from two one-dimensional intensities, as estimated from a row and a column, respectively. The result is independent of artifacts associated with the Fourier transform, and it is unaffected by phase distortions and poor base plane definition in the spectrum. Cases of overlapping signals are discussed, and it is shown that because of the involved least-squares procedure, optimum results can be produced even when the overlap is substantial. Results of test calculations on simulated examples are presented, and it is shown that deviations of the calculated two-dimensional intensities from the correct values are small and in agreement with the standard deviations, also provided by the method. Finally, two-dimensional intensities calculated from experimental data are presented.     

测定核间距的不对称2DNOESY方法Ⅲ．从不对称2DNOESY重叠峰强度求取完整混合系数矩阵

建立了包括重叠峰在内的不对称２ＤＮＯＥＳＹ峰强度来求取完整混合系数矩阵的方法。并应用数值模拟方法验证了其正确性。该方法充分利用了不对称２ＤＮＯＥＳＹ重叠峰强度来求解完整混合系数矩阵，这对大分子体系中核间距的准确计算是有价值的。