Local bond order parameters for accurate determination of crystal structures in two and three dimensions

2018 ◽  
Vol 20 (42) ◽  
pp. 27059-27068 ◽  
Author(s):  
Hossein Eslami ◽  
Parvin Sedaghat ◽  
Florian Müller-Plathe
Keyword(s):  
Crystal Structures ◽  
Bond Order ◽  
Accurate Determination ◽  
Three Dimensional ◽  
Order Parameters ◽  
Three Dimensions ◽  
Local Order ◽  
Crystalline Structures

Local order parameters for the characterization of liquid and different two- and three-dimensional crystalline structures are presented.

convergent-beam diffraction from surfaces

1987 ◽  
Vol 45 ◽  
pp. 30-33
Author(s):  
J. A. Eades ◽  
A. E. Smith ◽  
D. F. Lynch
Keyword(s):  
Reciprocal Lattice ◽  
Three Dimensional ◽  
Grazing Incidence ◽  
Three Dimensions ◽  
Plane Figure ◽  
Transmission Electron ◽  
Convergent Beam ◽  
Beam Patterns ◽  
Beam Diffraction

It is quite simple (in the transmission electron microscope) to obtain convergent-beam patterns from the surface of a bulk crystal. The beam is focussed onto the surface at near grazing incidence (figure 1) and if the surface is flat the appropriate pattern is obtained in the diffraction plane (figure 2). Such patterns are potentially valuable for the characterization of surfaces just as normal convergent-beam patterns are valuable for the characterization of crystals.There are, however, several important ways in which reflection diffraction from surfaces differs from the more familiar electron diffraction in transmission.GeometryIn reflection diffraction, because of the surface, it is not possible to describe the specimen as periodic in three dimensions, nor is it possible to associate diffraction with a conventional three-dimensional reciprocal lattice.

scholarly journals Comparison of Elemental Analysis Techniques for the Characterization of Commercial Alloys

Metals ◽  
2021 ◽  
Vol 11 (5) ◽  
pp. 736
Author(s):  
Peter Seidel ◽  
Doreen Ebert ◽  
Robert Schinke ◽  
Robert Möckel ◽  
Simone Raatz ◽  
...  
Keyword(s):  
Accurate Determination ◽  
Analytical Techniques ◽  
Optical Emission ◽  
Breakdown Spectroscopy ◽  
General Evaluation ◽  
Sample Composition ◽  
Laser Induced Breakdown ◽  
Copper Aluminum

Better quality control for alloy manufacturing and sorting of post-consumer scraps relies heavily on the accurate determination of their chemical composition. In recent decades, analytical techniques, such as X-ray fluorescence spectroscopy (XRF), laser-induced breakdown spectroscopy (LIBS), and spark optical emission spectroscopy (spark-OES), found widespread use in the metal industry, though only a few studies were published about the comparison of these techniques for commercially available alloys. Hence, we conducted a study on the evaluation of four analytical techniques (energy-dispersive XRF, wavelength-dispersive XRF, LIBS, and spark-OES) for the determination of metal sample composition. It focuses on the quantitative analysis of nine commercial alloys, representing the three most important alloy classes: copper, aluminum, and steel. First, spark-OES is proven to serve as a validation technique in the use of certified alloy reference samples. Following an examination of the lateral homogeneity by XRF, the results of the techniques are compared, and reasons for deviations are discussed. Finally, a more general evaluation of each technique with its capabilities and limitations is given, taking operation-relevant parameters, such as measurement speed and calibration effort, into account. This study shall serve as a guide for the routine use of these methods in metal producing and recycling industries.

X-ray topographic determination of the granular structure in a graphite mosaic crystal: a three-dimensional reconstruction

2000 ◽  
Vol 33 (4) ◽  
pp. 1023-1030 ◽  
Author(s):  
M. Ohler ◽  
M. Sanchez del Rio ◽  
A. Tuffanelli ◽  
M. Gambaccini ◽  
A. Taibi ◽  
...  
Keyword(s):  
Structural Parameters ◽  
Pyrolytic Graphite ◽  
Three Dimensional ◽  
X Ray ◽  
Dimensional Reconstruction ◽  
Mosaic Crystals ◽  
Spatial Locations ◽  
Crystalline Domains

Section topographs recorded at different spatial locations and at different rocking angles of a highly oriented pyrolytic graphite (HOPG) crystal allow three-dimensional maps of the local angular-dependent scattering power to be obtained. This is performed with a direct reconstruction from the intensity distribution on such topographs. The maps allow the extraction of information on local structural parameters such as size, form and internal mosaic spread of crystalline domains. This data analysis leads to a new method for the characterization of mosaic crystals. Perspectives and limits of applicability of this method are discussed.

A Moving Pseudo-Boundary MFS for Three-Dimensional Void Detection

2013 ◽  
Vol 5 (04) ◽  
pp. 510-527 ◽  
Author(s):  
Andreas Karageorghis ◽  
Daniel Lesnic ◽  
Liviu Marin
Keyword(s):  
Three Dimensional ◽  
Nonlinear Least Squares ◽  
Fundamental Solutions ◽  
Cauchy Data ◽  
Three Dimensions ◽  
Method Of Fundamental Solutions ◽  
Void Detection ◽  
Spherical Parametrization ◽  
Least Squares Minimization

AbstractWe propose a new moving pseudo-boundary method of fundamental solutions (MFS) for the determination of the boundary of a three-dimensional void (rigid inclusion or cavity) within a conducting homogeneous host medium from overdetermined Cauchy data on the accessible exterior boundary. The algorithm for imaging the interior of the medium also makes use of radial spherical parametrization of the unknown star-shaped void and its centre in three dimensions. We also include the contraction and dilation factors in selecting the fictitious surfaces where the MFS sources are to be positioned in the set of unknowns in the resulting regularized nonlinear least-squares minimization. The feasibility of this new method is illustrated in several numerical examples.

Development and Characterization of a Multimycotoxin Reference Material

2019 ◽  
Vol 102 (6) ◽  
pp. 1642-1650 ◽  
Author(s):  
Melissa M. Phillips ◽  
Tomás M. López Seal ◽  
Jennifer M. Ness ◽  
Kai Zhang
Keyword(s):  
Interlaboratory Comparison ◽  
Accurate Determination ◽  
Data Sets ◽  
Mass Fractions ◽  
Adequate Quality ◽  
Multiple Sample ◽  
Lc Tandem Ms ◽  
The U.S

Background: Matrix-matched reference materials (RMs) are critical for adequate quality assurance of extraction, digestion, separation, and/or detection processes for analytes of interest in foods and dietary supplements. The accurate determination of mycotoxins in foods is an international concern. While RMs for mycotoxins are available from a variety of RM producers, these mainly address a single mycotoxin or group of mycotoxins and therefore require the use of multiple RMs for multitarget methods. Objective: To address the increasing needs of laboratories moving toward LC-MS-based multimycotoxin analysis, the U.S. National Institute of Standards and Technology (NIST) collaborated with the U.S. Food and Drug Administration (FDA) to produce a naturally incurred RM for multiple mycotoxins in corn. Methods: Homogeneity of the RM has been assessed using a stratified random sampling of the final product based on mycotoxin mass fractions measured by the FDA and NIST. Multiple sample sizes were evaluated to maximize homogeneity in the obtained results. The mycotoxin levels in the final materials have been evaluated via interlaboratory comparison and isotope dilution LC–tandem MS measurements made at the FDA and NIST. The final value assignment combined results from these data sets. Conclusions: The study successfully developed a certified RM, SRM 1565 Mycotoxins in Corn, and a workflow for the future development of multimycotoxin RMs in different matrices.

scholarly journals Softening of Shear Elastic Coefficients in Shape Memory Alloys Near the Martensitic Transition: A Study by Laser-Based Resonant Ultrasound Spectroscopy

Metals ◽  
2020 ◽  
Vol 10 (10) ◽  
pp. 1383
Author(s):  
Petr Sedlák ◽  
Michaela Janovská ◽  
Lucie Bodnárová ◽  
Oleg Heczko ◽  
Hanuš Seiner
Keyword(s):  
Shape Memory Alloys ◽  
Shape Memory ◽  
Single Crystals ◽  
Accurate Determination ◽  
Martensitic Transition ◽  
Elastic Coefficient ◽  
Resonant Ultrasound Spectroscopy ◽  
Resonant Ultrasound

We discuss the suitability of laser-based resonant ultrasound spectroscopy (RUS) for the characterization of soft shearing modes in single crystals of shape memory alloys that are close to the transition temperatures. We show, using a numerical simulation, that the RUS method enables the accurate determination of the c′ shear elastic coefficient, even for very strong anisotropy, and without being sensitive to misorientations of the used single crystal. Subsequently, we apply the RUS method to single crystals of three typical examples of shape memory alloys (Cu-Al-Ni, Ni-Mn-Ga, and NiTi), and discuss the advantages of using the laser-based contactless RUS arrangement for temperature-resolved measurements of elastic constants.

scholarly journals The preparation and characterization of SeCl3SbF6, improved syntheses of MCl3(As/Sb)F6 (M = S, Se), and the X-ray crystal structure determination of SeCl3AsF6 and a new phase of SBr3SbF6

1996 ◽  
Vol 74 (9) ◽  
pp. 1671-1681 ◽  
Author(s):  
Jack Passmore ◽  
Paul D. Boyle ◽  
Gabriele Schatte ◽  
Todd Way ◽  
T. Stanley Cameron
Keyword(s):  
Crystal Structure ◽  
Raman Spectroscopy ◽  
Crystal Structures ◽  
Monoclinic Space Group ◽  
X Ray ◽  
Ft Raman Spectroscopy ◽  
New Phase ◽  
Ft Raman

Alternative and, in some cases, improved syntheses of the salts MX3(As/Sb)F6 (M = S, Se) and SCl3(SbCl6/AlCl4) are described. In addition, the synthesis of SeCl3SbF6 is reported. The compounds were characterized by FT–Raman spectroscopy and the X-ray crystal structures of SeCl3AsF6 (also 77Se NMR) and a new phase of SBr3SbF6 were determined. Crystals of SeCl3AsF6 and SBr3SbF6 are monoclinic, space group P21/c with [values for SBr3SbF6 in brackets] a = 7.678(1) [8.137(1)] Å, b = 9.380(3) [9.583(2)] Å, c = 11.920(3) [12.447(2)] Å, β = 98.19(2)° [97.36(1)]°, V = 849.72(3) [962.6(3)] Å3,z = 4, Dx = 2.925 [3.502] Mg m−3, R = 0.0525 [0.055], and Rw = 0.0554 [0.060] for 1151 [1472] observed reflections. Key words: MX3+ salts, FT–Raman spectroscopy, X-ray crystal structures of SeCl3AsF6, SBr3SbF6, and preparation of SeCl3SbF6.

Characterization of Matrix-Assisted Laser Desorption Based on Absorption and Acoustic Monitoring

1995 ◽  
Vol 49 (12) ◽  
pp. 1826-1833 ◽  
Author(s):  
Jan Preisler ◽  
Edward S. Yeung
Keyword(s):  
Atmospheric Pressure ◽  
Accurate Determination ◽  
Optimal Conditions ◽  
Plume Velocity ◽  
Ion Laser ◽  
Optical Probing ◽  
Argon Ion ◽  
Reduced Pressures

Conventional methods for studying matrix-assisted desorption-ionization rely on mass spectroscopy. In this study, a 488-nm argon-ion laser beam is deflected by two acoustooptic deflectors to image plumes desorbed at atmospheric pressure via absorption. All species, including neutral molecules, are monitored. Interesting features, e.g., differences between the initial plume and subsequent plumes desorbed from the same spot, or the formation of two plumes from one laser shot, are observed. Total plume absorbance can be correlated with the acoustic signal generated by the desorption event. A model equation for the plume velocity as a function of time is proposed. Optical probing also enables accurate determination of plume velocities at reduced pressures. These results define the optimal conditions for desorbing analytes from matrices, as opposed to achieving a compromise between efficient desorption and efficient ionization as is practiced in mass spectrometry.

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