根据中子散射计算非晶态物质径向分布函数的N-RDF程序

单个地利用非晶物质对X射线、中子和电子的相干散射,可以计算其原子、电子或分子密度全径向分布函数(RDF),也可以同时利用这三种射线的干涉函数求解偏径向分布函数(P-RDF),以获得更精细的结构信息. 作者已报道了一个根据广角度X射线数据计算全径向分布函数的通用计算机程序[1](此程序已修改移置到通用的IBM-PC微机上).阚香兰等人[2]介绍了一个用 BASIC 语言编写的根据电子衍射数据计算非晶高聚物径向分布函数(RDF)的程序.本文简要介绍我们在IBM-PC 微机上用FORTRAN 语言(绘图程序用BASIC 语言)编写的根据中子散射数据计算各…     

聚氨酯结构与径向分布的分子动力学模拟

采用分子动力学方法计算得到DHI-乙烯醇聚合体系统的结构和径向分布函数。讨论了系统结构和径向分布函数与温度和压力之间的关系。结果表明粘合系统的空间分布一般地随着温度和压力的增加而收窄,对增加聚氨酯系统的粘合性具有积极的意义。     

聚氨酯结构与径向分布的分子动力学模拟

采用分子动力学方法计算得到DHI-乙烯醇聚合体系统的结构和径向分布函数.讨论了系统结构和径向分布函数与温度和压力之间的关系.结果表明粘合系统的空间分布一般地随着温度和压力的增加而收窄,对增加聚氨酯系统的粘合性具有积极的意义.     

聚氨酯结构与径向分布的分子动力学模拟（英文）

采用分子动力学方法计算得到DHI-乙烯醇聚合体系统的结构和径向分布函数.讨论了系统结构和径向分布函数与温度和压力之间的关系.结果表明粘合系统的空间分布一般地随着温度和压力的增加而收窄,对增加聚氨酯系统的粘合性具有积极的意义.     

非晶态合金Ni_(64)B_(36)结构的计算机模拟(Ⅰ) 合金中的化学短程序

我们用两种不同直径球的无规密堆计算机模型模拟了Ni_(64)B_(36)金属玻璃的结构,计算了模型的简约部分径向分布函数、角分布函数及均匀度,对结构的化学短程序进行了讨论,我们的计算结果表明,在过渡金属-类金属型(TM-M)的非晶态合金中,类金属原子的相对分布是结构中化学短程序的重要特征,这一特征可以用M-M原子的部分径向分布函数中第二峰的第一个分裂次峰的位置r_c来表征。     

用X射线异常色散效应测定二元非晶合金Fe_(82)B_(18)偏径向分布函数方法的简化

本文采用Mo,Cu,Co三种不同波长的X射线辐射,测定了Fe_(82)B_(18)二元非晶合金的径向分布函数。比较了不同波长辐射对测定径向分布函数的影响。应用X射线异常色散方法计算了Fe_(82)B_(18)二元非晶合金的偏径向分布函数。在计算时略去了B-B原子对对径向分布函数的贡献,因而简化了计算过程,并相对提高了计算精度。所得结果与国际上使用同类方法或其它方法的结果相近。     

非晶态物质径向分布函数测定的最大熵方法

本文导出一种计算非晶态物质径向分布函数的最大熵方法,给出非晶态D₂O径向分布函数的计算实例,并与传统的傅里叶变换法进行了比较,结果表明,最大熵方法对结构信息的反映更为敏感,因而,在同样实验数据的条件下,最大熵方法可能比传统的傅里叶变换法提供更多的结构信息。 关键词：     

非晶态合金Ni64B36结构的计算机模拟(Ⅰ)——合金中的化学短程序

我们用两种不同直径球的无规密堆计算机模型模拟了Ni₆₄B₃₆金属玻璃的结构,计算了模型的简约部分径向分布函数、角分布函数及均匀度,对结构的化学短程序进行了讨论,我们的计算结果表明,在过渡金属-类金属型(TM-M)的非晶态合金中,类金属原子的相对分布是结构中化学短程序的重要特征,这一特征可以用M-M原子的部分径向分布函数中第二峰的第一个分裂次峰的位置r_c来表征。 关键词：     

用X射线异常色散效应测定二元非晶合金Fe82B18偏径向分布函数方法的简化

本文采用Mo,Cu,Co三种不同波长的X射线辐射,测定了Fe₈₂B₁₈二元非晶合金的径向分布函数。比较了不同波长辐射对测定径向分布函数的影响。应用X射线异常色散方法计算了Fe₈₂B₁₈二元非晶合金的偏径向分布函数。在计算时略去了B-B原子对对径向分布函数的贡献,因而简化了计算过程,并相对提高了计算精度。所得结果与国际上使用同类方法或其它方法的结果相近。 关键词：     

温稠密物质中不同价态离子分布对X-射线弹性散射光谱计算的影响

在天体物理和惯性约束聚变研究中涉及到的温稠密物质通常包含多种元素的混合,并且每种元素还被电离成多种离子价态,不同价态离子结构及其丰度将直接影响温稠密物质的诊断及其物理性质.同时,从电子结构计算出发来研究宏观物理性质时,还需要考虑温度、密度效应对离子结构的影响.本文从不同价态离子的电子结构计算出发,采用考虑了离子间相互作用的Saha方程获得了稠密环境下的离子丰度,并使用超网链(hypernetted-chain)近似对铝、金以及碳-氢混合物的径向分布函数进行了计算,结合离子周围电子的密度分布,最后获得X-射线汤姆逊散射的弹性散射谱.在X-射线散射谱计算中,计算了温稠密物质中同时存在不同离子价态时的电子结构和径向分布函数,发现在相同的等离子体环境下不同价态离子的径向分布函数和电子结构差别较大.这将对依赖于微观统计过程的物理性质,比如散射光谱,将产生较大的影响.     

Structural study of highly dispersed cerium dioxides

Cerium dioxide samples of different dispersivity, obtained by different methods, have been investigated by X-ray diffraction (XRD) analysis, full-profile analysis of diffraction patterns, calculation of radial distribution function (RDF) of electron density, and extended X-ray absorption fine-structure (EXAFS) spectroscopy. According to the XRD data, the samples studied can be identified in the fluorite structure with conventional unit-cell parameters. However, the local structure of highly dispersed samples, determined by the RDF and EXAFS methods, changes: the coordination spheres for the Ce-O distances are represented by two distances.     

溅射银超细微晶膜分析

采用真空溅射沉积技术在硅单晶Si（111）面上制备厚度约为18nm的银超细微晶膜（AgUFCP）．用掠入射X射线散射技术分析了AgUFCP的结构和膜与衬底Ag/Si（111）界面形态．用广角X射线衍射和径向分布函数探索了AgUFCP的半晶态结构特征．用差热扫描量热法检测分析了银超细微晶粒子的表面原子结构，揭示了超细微晶粒子表面生长的热动力学机理对表面壳层结构的温度依赖性． 关键词：     

Fast Analysis of Molecular Dynamics Trajectories with Graphics Processing Units-Radial Distribution Function Histogramming

The calculation of radial distribution functions (RDFs) from molecular dynamics trajectory data is a common and computationally expensive analysis task. The rate limiting step in the calculation of the RDF is building a histogram of the distance between atom pairs in each trajectory frame. Here we present an implementation of this histogramming scheme for multiple graphics processing units (GPUs). The algorithm features a tiling scheme to maximize the reuse of data at the fastest levels of the GPU's memory hierarchy and dynamic load balancing to allow high performance on heterogeneous configurations of GPUs. Several versions of the RDF algorithm are presented, utilizing the specific hardware features found on different generations of GPUs. We take advantage of larger shared memory and atomic memory operations available on state-of-the-art GPUs to accelerate the code significantly. The use of atomic memory operations allows the fast, limited-capacity on-chip memory to be used much more efficiently, resulting in a fivefold increase in performance compared to the version of the algorithm without atomic operations. The ultimate version of the algorithm running in parallel on four NVIDIA GeForce GTX 480 (Fermi) GPUs was found to be 92 times faster than a multithreaded implementation running on an Intel Xeon 5550 CPU. On this multi-GPU hardware, the RDF between two selections of 1,000,000 atoms each can be calculated in 26.9 seconds per frame. The multi-GPU RDF algorithms described here are implemented in VMD, a widely used and freely available software package for molecular dynamics visualization and analysis.     

Theoretical and analytical radial distribution function for dense fluids

The ‘identical particles in quasi-mean potential energy field’ assumption was used to derive the approximate theoretical and analytical radial distribution function (RDF) for dense fluids through solving the two-body Schrödinger equation and using the first-order perturbation method. The theoretical and analytical expressions of RDF can save much computation time in calculating the thermodynamics properties of fluids and may make the statistical mechanics theories comparable with the equation of state method that is currently widely used in physics, chemistry and technology. The calculated properties for argon by this RDF fit well with the experimental data of reference over a very wide range of conditions, including dense fluids (liquid phase and dense gas), critical point, and dilute gas, in which the pair potential and the Axilrod-Teller three body interaction were considered. The extensive practical application of this model for science and technology needs further investigation.     

Theoretical and analytical Radial Distribution Function for non-polar mixtures

The theoretical and analytical Radial Distribution Function (RDF) for non-polar mixtures is presented, and the estimation methods of model parameters (such as the minimum molecular diameter d_ii, mean calibration factor of volume β_V and mean free path of relative motion λ_r,ij) are discussed. The calculated thermodynamic properties for H_e-H₂ fluid mixtures by this RDF fit well with that of MC simulations and classical results from the Yukawa-type EOS, in which the Double Yukawa (DY) potential was used and the quantum effect was considered. Compared with the semi-empirical RDF expressions in references, the advantage of this theoretical and analytical RDF is that it can be used for all kinds of potential functions of non-polar molecules, and it covers a very wide range of temperatures and densities. The extensive practical application of this RDF for chemistry, physics and technology needs further investigation.     

Studies of short-range order in amorphous polymers by radial distribution functions derived from X-ray diffraction

Interatomic and intermolecular ordering in amorphous polymers can be characterized by radial distribution functions (RDF) derived from radiation scattering measurements (X-rays, neutrons, etc.). The type of information which may be derived from RDF data in monatomic systems is illustrated by measurements on a sample of vitreous carbon, which is shown to consist of graphite-like sheets of hexagonally packed carbon atoms with no true graphitic registration between the sheets. As an example of the type of information available in polyatomic systems, an RDF study of aluminum phosphate is given to show that the basic atomic arrangement is very similar to vitreous silica with aluminum and phosphorous stoms occupying positions in aluminum phosphate similar to silicon atoms in silica.

RDF methods have been applied to investigate short-range ordering in amorphous bisphenol A polycarbonate which has been reported to exhibit a grainy or nodular structure under electron microscopy. Two samples with different thermal histories were examined. Both had been rapidly quenched from the melt, and subsequently one was annealed below Tg to produce a marked change in impact properties. Most of the intramolecular distances in the polymer repeat unit were successfully resolved in the RDF patterns in the region 1< r< 6 Å. However, there were only suggestions of broad peaks at r < 5.5 Å and r < 10 Å, attributable to inter-molecular ordering, indicating that little intermolecular ordering had occurred in either sample. The RDF patterns were virtually identical, indicating that the short-range order (0 to 10 Å) in the samples has been essentially unaffected by the annealing procedures. In order to assess the sensitivity of the RDF method to short-range intermolecular ordering, a more highly annealed sample was examined. In addition to the intramolecular distances which were very similar to those resolved in the previous samples, the RDF plot showed a marked periodicity peaking at intervals of ～ 5.5 Å which was attributable to intermolecular ordering, thus confirming the sensitivity of the RDF technique to intermolecular ordering in amorphous polymers.

Similar studies have been made on polyethylene terephthalate films, both “quenched amorphous” and one annealed near Tg (100 hr at 65[ddot]C) to provide complementary structural information on structures reported in electron micrographs under similar conditions. Again, all intramolecular peaks of the polymer repeat unit were resolved in the RDF's for both samples for r < 6 Å. However, there were only suggestions of broad peaks at ～5 and ～8 Å which might be attributed to intermolecular ordering, and there was no detectable increase in intermolecular ordering on annealing.

It is not necessary to assume intermolecular ordering over much greater than ～ 10 Å to explain the RDF data for either polycarbonate or polyethylene terephthalate, and the relevance of this finding to proposed models of polymer structure is discussed.     

Characterizing auditory neurons using the Wigner and Rihacek distributions: a comparison

Because of their dynamic properties, most sounds can best be characterized in the combined frequency-time (FT) domain. Powerful frequency-time characterizations are the Wigner distribution function (WDF) and the Rihacek energy density function (RDF). In the present paper several new concepts are introduced such as using the WDF to characterize the tuning of auditory neurons under wideband noise stimulation and a new method to quantify phase lock of auditory neurons to a wideband noise. No appreciable differences were found between the WDF and RDF in narrow-band signal representations. However, the differences between the WDF and RDF increase as the bandwidth of the signal increases. When signals are buried in uncorrelated background noise, the average FT function of these signals may be obtained through averaging the FT functions for each signal plus noise segment. The WDF takes at least a factor 2 more in time to compute than the RDF. The FT functions can be used to characterize (linear) filters by averaging FT functions of input-noise segments that precede threshold crossings of the filter's output signal. Both the WDF and the RDF were used to characterize auditory neurons from the midbrain in anurans; the WDF always had a smaller bandwidth than the RDF. By comparing the spectrum of the reverse correlation function and the average spectrum of the noise segments preceding the spikes, a quantification of the amount of phase lock of the auditory neuron to the noise is obtained.     

用广角X射线衍射系列方法测试和表征高聚物各种相态的结构特征

系统地论述了广角X射线衍射系列方法 :径向分布函数、圆柱分布函数、取向分布函数、Rietveld粉末衍射全谱图最小二乘拟合、纤维全谱图精修以及衍射全谱图分峰等方法的基础理论、实验方法、计算程序及其可获得的结构参数 ;阐明采用这些方法研究高聚物非晶相、取向非晶相、结晶相的进展情况 ;探讨了联用这些方法研究高聚物二相、三相共存结构的一种新思路和新方案 ,而且已取得一定进展 ;并展望这一研究框架的全面实现 ,将能进一步拓展高聚物共混物结构的研究     

用广角X射线衍射系列方法测试和表征高聚物各种相态的结构特征

系统地论述了广角X射线衍射系列方法：径向分布函数、圆柱分布函数、取向分布函数、Rietveld粉末衍射全谱图最小二乘拟合、纤维全谱图精修以及衍射全谱图分峰等方法的基础理论、实验方法、计算程序及其可获得的结构参数;阐明采用这些方法研究高聚物非晶相、取向非晶相、结晶相的进展情况;探讨了联用这些方法研究高聚物二相、三相共存结构的一种新思路和新方案。而且已取得一定进展;并展望这一研究框架的全面实现,将能进一步拓展亢矣物共混物结构的研究。     

ATOMIC SHORT-RANGE ORDER OF AMORPHOUS Ta-Cu ALLOYS PREPARED BY MECHANICAL ALLOYING

In the present work, the atomic short-range ordering structure of the amorphous Ta-Cu alloys formed by mechanical alloying was investigated through radial distribution function (RDF) analysis. The results suggest that the elemental powders of Ta and Cu were well mixed by mechanical alloying at atomic level. The regions of short-range order (r_s) increase with Cu concentration in Ta-Cu alloys, This means that the short-range ordering becomes stronger in those alloys with higher Cu content. The coordination number was estimated to be 12-13 from the area under the first maximum of the RDF (r) curves for all the Ta-Cu amorphous alloys. This result indicates that the amorphous alloys formed by mechanical alloying are also of topologically dense-packing structure.