High resolution X-ray diffraction investigation of epitaxially grown SrTiO3 thin films by laser-MBE

SrTiO3 thin films are epitaxially grown on DyScO3, LaAlO3 substrates with/without buffer layers of DyScO3 and SrRuO3 using laser-MBE. X-ray diffraction methods, such as high resolution X-ray diffraction, grazing incident X-ray diffraction, and reciprocal space mapping are used to investigate the lattice structure, dislocation density, in-plane lattice strain distribution along film thickness. From the measurement results, the effects of substrate on film lattice quality and microstructure are discussed.     

A novel multi‐detection technique for three‐dimensional reciprocal‐space mapping in grazing‐incidence X‐ray diffraction

A new scattering technique in grazing‐incidence X‐ray diffraction geometry is described which enables three‐dimensional mapping of reciprocal space by a single rocking scan of the sample. This is achieved by using a two‐dimensional detector. The new set‐up is discussed in terms of angular resolution and dynamic range of scattered intensity. As an example the diffuse scattering from a strained multilayer of self‐assembled (In,Ga)As quantum dots grown on GaAs substrate is presented.     

Utilizing broadband X‐rays in a Bragg coherent X‐ray diffraction imaging experiment

A method is presented to simplify Bragg coherent X‐ray diffraction imaging studies of complex heterogeneous crystalline materials with a two‐stage screening/imaging process that utilizes polychromatic and monochromatic coherent X‐rays and is compatible with in situ sample environments. Coherent white‐beam diffraction is used to identify an individual crystal particle or grain that displays desired properties within a larger population. A three‐dimensional reciprocal‐space map suitable for diffraction imaging is then measured for the Bragg peak of interest using a monochromatic beam energy scan that requires no sample motion, thus simplifying in situ chamber design. This approach was demonstrated with Au nanoparticles and will enable, for example, individual grains in a polycrystalline material of specific orientation to be selected, then imaged in three dimensions while under load.     

3维并行全电磁粒子模拟软件UNIPIC-3D

介绍了自行研制的3维并行全电磁粒子模拟软件UNIPIC-3D。在该软件中,电磁场量用二阶精度的时域有限差分方法迭代,粒子用相对论牛顿-洛仑兹力方程推进。该软件拥有复杂器件的几何建模和网格自动剖分的功能,具有模拟相对论返波管、虚阴极振荡器、磁绝缘线振荡器等高功率微波器件的能力。且该软件具有强大的后处理功能,可以显示电场、磁场、电流、电压、功率、频谱、粒子相空间等。在高性能并行计算机上对软件的并行效率进行了测试。通过与2.5维UNIPIC软件的结果进行比较,验证了UNIPIC-3D软件的正确性。     

Evaluation of both composition and strain distributions in InGaN epitaxial film using x-ray diffraction techniques

The composition and stain distributions in the InGaN epitaxial films are jointly measured by employing various x-ray diffraction (XRD) techniques, including out-of-plane XRD at special planes, in-plane grazing incidence XRD, and reciprocal space mapping (RSM). It is confirmed that the measurement of (204) reflection allows a rapid access to estimate the composition without considering the influence of biaxial strain. The two-dimensional RSM checks composition and degree of strain relaxation jointly, revealing an inhomogeneous strain distribution profile along the growth direction. As the film thickness increases from 100 nm to 450 nm, the strain status of InGaN films gradually transfers from almost fully strained to fully relaxed state and then more In atoms incorporate into the film, while the near-interface region of InGaN films remains pseudomorphic to GaN.     

Computer simulation of Fraunhofer diffraction based on MATLAB

In this paper, we describe a novel computer simulation technique of generating Fraunhofer diffraction images from different patterns. The simulation can be performed in almost any PC using the software MATLAB. The patterns of five types of elements, including one slit, one rectangular aperture, two rectangular apertures, the grating and one circular aperture are discussed and simulated. Diffractions images can be generated for any wavelength of light and for any program are presented. Finally, the Fraunhofer diffraction optical intensity distribution is analyzed. Simulation results can improve the physics experimental teaching of Fraunhofer diffraction. The programs based on MATLAB have been used as the platform to real-time calculation and simulation and solve the optical problem.     

多缝衍射的计算机模拟与演示

利用一个多缝衍射模型模拟光和微观粒子的干涉衍射现象。该模型可演示光的双干涉、ｎ缝衍射及色散现象;也可演示微观粒子的单、双缝衍射,物质波的概率特性及粒子从量行为到经典行为的过渡。     

基于快速傅里叶变换的衍射现象的数值仿真

根据夫琅禾费衍射与傅里叶变换的关系,通过构建数值遮光屏,并利用快速傅里叶变换,可以获得夫琅禾费衍射图样的二维仿真及其相对光强的三维分布图．利用Matlab实现了对单缝、圆孔及多缝的衍射现象的仿真．结果显示,该方法思路清晰,结果准确可靠,可作为教学中分析夫琅禾费衍射现象的另一种有效方法．     

Small‐angle scattering of polychromatic X‐rays: effects of bandwidth,spectral shape and high harmonics

Polychromatic X‐ray sources can be useful for photon‐starved small‐angle X‐ray scattering given their high spectral fluxes. Their bandwidths, however, are 10–100 times larger than those using monochromators. To explore the feasibility, ideal scattering curves of homogeneous spherical particles for polychromatic X‐rays are calculated and analyzed using the Guinier approach, maximum entropy and regularization methods. Monodisperse and polydisperse systems are explored. The influence of bandwidth and asymmetric spectra shape are explored via Gaussian and half‐Gaussian spectra. Synchrotron undulator spectra represented by two undulator sources of the Advanced Photon Source are examined as an example, as regards the influence of asymmetric harmonic shape, fundamental harmonic bandwidth and high harmonics. The effects of bandwidth, spectral shape and high harmonics on particle size determination are evaluated quantitatively.     

High‐resolution stress mapping of polycrystalline alumina compression using synchrotron X‐ray diffraction

The ability to achieve uniform stress in uniaxial compression tests of polycrystalline alumina is of significance for the calibration of piezospectroscopic coefficients as well as strength studies in ceramics. In this study high‐energy X‐rays were used to capture powder diffraction profiles over a half‐section of a polycrystalline alumina parallelepiped sample under an increasing uniaxial compressive load. The data were converted to strain and results were used for stress mapping of the sample. Stress maps from the study quantify the higher stresses at the sample–platen contact interface and reveal the evolution of the stress distribution in these specimens with load. For the geometry of the samples used, at the center section of the specimen the overall magnitudes of the compressive stresses were found to be 20% higher compared with the average expected theoretical stress based on the applied load and cross‐sectional area. The observed compressive stresses at the corners of the parallelepiped specimen were 62% higher and shear stresses were observed at the specimen interface to the load mechanism. The effects, seen at the interface, can lead to premature failure at these locations and can affect the accuracy of calibration of spectral peaks with stress as well as compression strength measurements. The results provide important information that can be used to establish guidelines on material and geometry considerations in developing compression tests on high‐strength ceramics.     

Micro‐beam Laue alignment of multi‐reflection Bragg coherent diffraction imaging measurements

Multi‐reflection Bragg coherent diffraction imaging has the potential to allow three‐dimensional (3D) resolved measurements of the full lattice strain tensor in specific micro‐crystals. Until now such measurements were hampered by the need for laborious, time‐intensive alignment procedures. Here a different approach is demonstrated, using micro‐beam Laue X‐ray diffraction to first determine the lattice orientation of the micro‐crystal. This information is then used to rapidly align coherent diffraction measurements of three or more reflections from the crystal. Based on these, 3D strain and stress fields in the crystal are successfully determined. This approach is demonstrated on a focused ion beam milled micro‐crystal from which six reflections could be measured. Since information from more than three independent reflections is available, the reliability of the phases retrieved from the coherent diffraction data can be assessed. Our results show that rapid, reliable 3D coherent diffraction measurements of the full lattice strain tensor in specific micro‐crystals are now feasible and can be successfully carried out even in heavily distorted samples.     

In situ three‐dimensional reciprocal‐space mapping during mechanical deformation

Mechanical deformation of a SiGe island epitaxically grown on Si(001) was studied by a specially adapted atomic force microscope and nanofocused X‐ray diffraction. The deformation was monitored during in situ mechanical loading by recording three‐dimensional reciprocal‐space maps around a selected Bragg peak. Scanning the energy of the incident beam instead of rocking the sample allowed the safe and reliable measurement of the reciprocal‐space maps without removal of the mechanical load. The crystal truncation rods originating from the island side facets rotate to steeper angles with increasing mechanical load. Simulations of the displacement field and the intensity distribution, based on the finite‐element method, reveal that the change in orientation of the side facets of about 25° corresponds to an applied pressure of 2–3 GPa on the island top plane.     

基于OpenMP的3维粒子模拟并行计算

基于OpenMP标准分别设计了粒子模拟方法中电磁场计算、粒子运动求解、电荷密度和电流密度更新的并行计算实现算法。在多核计算机上对所设计并行算法进行了性能测试和分析,根据分析结果在3维并行粒子模拟软件CHIPIC3D上实现了基于OpenMP的并行计算功能,并应用其对一种扩展互作用振荡器进行了基于OpenMP的并行模拟和基于OpenMP/MPI混合模式的并行模拟。模拟结果表明并行算法正确并能取得较高的加速比。     

High‐throughput synchrotron X‐ray diffraction for combinatorial phase mapping

Discovery of new materials drives the deployment of new technologies. Complex technological requirements demand precisely tailored material functionalities, and materials scientists are driven to search for these new materials in compositionally complex and often non‐equilibrium spaces containing three, four or more elements. The phase behavior of these high‐order composition spaces is mostly unknown and unexplored. High‐throughput methods can offer strategies for efficiently searching complex and multi‐dimensional material genomes for these much needed new materials and can also suggest a processing pathway for synthesizing them. However, high‐throughput structural characterization is still relatively under‐developed for rapid material discovery. Here, a synchrotron X‐ray diffraction and fluorescence experiment for rapid measurement of both X‐ray powder patterns and compositions for an array of samples in a material library is presented. The experiment is capable of measuring more than 5000 samples per day, as demonstrated by the acquisition of high‐quality powder patterns in a bismuth–vanadium–iron oxide composition library. A detailed discussion of the scattering geometry and its ability to be tailored for different material systems is provided, with specific attention given to the characterization of fiber textured thin films. The described prototype facility is capable of meeting the structural characterization needs for the first generation of high‐throughput material genomic searches.     

Model‐independent structure factors from powder X‐ray diffraction: a novel approach

Under the experimental condition that all Bragg peaks in a powder X‐ray diffraction (PXRD) pattern have the same shape, one can readily obtain the Bragg intensities without fitting any parameters. This condition is fulfilled at the P02.1 beamline at PETRA III using the seventh harmonic from a 23 mm‐period undulator (60 keV) at a distance of 65 m. For grain sizes of the order of 1 µm, the Bragg peak shape in the PXRD is entirely determined by the diameter of the capillary containing the powder sample and the pixel size of the image plate detector, and consequently it is independent of the scattering angle. As an example, a diamond powder has been chosen and structure factors derived which are in accordance with those calculated from density functional theory methods of the WIEN2k package to within an accuracy that allows a detailed electron density analysis.     

High‐energy transmission Laue micro‐beam X‐ray diffraction: a probe for intra‐granular lattice orientation and elastic strain in thicker samples

An understanding of the mechanical response of modern engineering alloys to complex loading conditions is essential for the design of load‐bearing components in high‐performance safety‐critical aerospace applications. A detailed knowledge of how material behaviour is modified by fatigue and the ability to predict failure reliably are vital for enhanced component performance. Unlike macroscopic bulk properties (e.g. stiffness, yield stress, etc.) that depend on the average behaviour of many grains, material failure is governed by `weakest link'‐type mechanisms. It is strongly dependent on the anisotropic single‐crystal elastic–plastic behaviour, local morphology and microstructure, and grain‐to‐grain interactions. For the development and validation of models that capture these complex phenomena, the ability to probe deformation behaviour at the micro‐scale is key. The diffraction of highly penetrating synchrotron X‐rays is well suited to this purpose and micro‐beam Laue diffraction is a particularly powerful tool that has emerged in recent years. Typically it uses photon energies of 5–25 keV, limiting penetration into the material, so that only thin samples or near‐surface regions can be studied. In this paper the development of high‐energy transmission Laue (HETL) micro‐beam X‐ray diffraction is described, extending the micro‐beam Laue technique to significantly higher photon energies (50–150 keV). It allows the probing of thicker sample sections, with the potential for grain‐level characterization of real engineering components. The new HETL technique is used to study the deformation behaviour of individual grains in a large‐grained polycrystalline nickel sample during in situ tensile loading. Refinement of the Laue diffraction patterns yields lattice orientations and qualitative information about elastic strains. After deformation, bands of high lattice misorientation can be identified in the sample. Orientation spread within individual scattering volumes is studied using a pattern‐matching approach. The results highlight the inability of a simple Schmid‐factor model to capture the behaviour of individual grains and illustrate the need for complementary mechanical modelling.     

Crystal recovery from Al‐implantation induced damaging in 3C‐SiC films

Damaging in Al‐implanted 3C‐SiC and subsequent crystal recovery due to thermal treatments up to 1350 °C are evaluated by X‐ray diffraction and micro‐Raman spectroscopy. Reciprocal space mapping of (004) 3C‐SiC planes shows a low‐intensity implantation‐induced secondary peak at higher interplanar spacing in the as‐implanted 3C‐SiC sample, with a generated misfit between the implanted and the epitaxial region of about 0.6%. Increasing the annealing temperature from 950 °C to 1350 °C, the secondary peak is gradually re‐absorbed within the epitaxial 3C‐SiC reciprocal lattice point. Finally, the disappearance of the secondary peak after a 1350 °C thermal treatment is observed. Thus, implantation‐induced average strain, resulting in a severe 3C‐SiC deforma‐ tion, has been totally relieved at the highest annealing temperature. (© 2012 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)     

White‐beam X‐ray radioscopy and tomography with simultaneous diffraction at the EDDI beamline

A set‐up for simultaneous imaging and diffraction that yields radiograms with up to 200 frames per second and 5.6 µm effective pixel size is presented. Tomograms and diffractograms are acquired together in 10 s. Two examples illustrate the attractiveness of combining these methods at the EDDI beamline for in situ studies.     

X‐ray third‐order nonlinear plane‐wave Bragg‐case dynamical diffraction effects in a perfect crystal

Two‐wave symmetric Bragg‐case dynamical diffraction of a plane X‐ray wave in a crystal with third‐order nonlinear response to the electric field is considered theoretically. For certain diffraction conditions for a non‐absorbing perfect semi‐infinite crystal in the total reflection region an analytical solution is found. For the width and for the center of the total reflection region expressions on the intensity of the incidence wave are established. It is shown that in the nonlinear case the total reflection region exists below a maximal intensity of the incidence wave. With increasing intensity of the incidence wave the total reflection region's center moves to low angles and the width decreases. Using numerical calculations for an absorbing semi‐infinite crystal, the behavior of the reflected wave as a function of the intensity of the incidence wave and of the deviation parameter from the Bragg condition is analyzed. The results of numerical calculations are compared with the obtained analytical solution.