The usefulness of high index low symmetry zone axes for holz line analysis

1987 ◽  
Vol 45 ◽  
pp. 384-385
Author(s):  
C. M. Sung ◽  
D. B. Williams
Keyword(s):  
Lattice Parameter ◽  
High Order ◽  
Zone Axis ◽  
High Index ◽  
High Symmetry ◽  
Second Phases ◽  
Line Patterns ◽  
Low Symmetry ◽  
Line Analysis

Researchers have tended to use high symmetry zone axes (e.g. <111> <114>) for High Order Laue Zone (HOLZ) line analysis since Jones et al reported the origin of HOLZ lines and described some of their applications. But it is not always easy to find HOLZ lines from a specific high symmetry zone axis during microscope operation, especially from second phases on a scale of tens of nanometers. Therefore it would be very convenient if we can use HOLZ lines from low symmetry zone axes and simulate these patterns in order to measure lattice parameter changes through HOLZ line shifts. HOLZ patterns of high index low symmetry zone axes are shown in Fig. 1, which were obtained from pure Al at -186°C using a double tilt cooling holder. Their corresponding simulated HOLZ line patterns are shown along with ten other low symmetry orientations in Fig. 2. The simulations were based upon kinematical diffraction conditions.

Evidence for very high order laue zone (VHOLZ) lines in CBED patterns

1987 ◽  
Vol 45 ◽  
pp. 46-47
Author(s):  
C. M. Sung
Keyword(s):  
Chemical Composition ◽  
Computer Program ◽  
Computer Simulations ◽  
Fourth Order ◽  
Lattice Parameter ◽  
High Order ◽  
Zone Axis ◽  
Low Symmetry ◽  
Very High ◽  
Line Analysis

It is well known that High Order Laue Zone (HOLZ) line analysis is a powerful tool to study lattice parameter changes due to local chemical composition and microstrain, in addition to determining crystal symmetry. One of the first approaches described by Ecob et al for indexing the HOLZ reflections does not simulate all the observed HOLZ lines. Therefore a more complete computer program for indexing all the observed HOLZ reflections based on kinematical conditions has been developed using the visibility criterion originally developed for Kossel lines. This approach is easy and more accurate. With this technique we have been able to identify very high order Laue zone lines (>3rd order) in low symmetry orientations and index them.Figs, la and lb are computer simulations which show the indexed HOLZ reflections for the second order (SOLZ) and fourth order Laue zone (FOROLZ) in the <116> zone axis. The corresponding defect HOLZ lines in the transmitted disk from pure Al are shown along with computer-simulated patterns for both the SOLZ and FOROLZ in Figs. 2a and 2b respectively.

Systematic zone-Axis orientation of NM-scale particles for microdiffraction

1990 ◽  
Vol 48 (4) ◽  
pp. 262-263
Author(s):  
E D Boyes ◽  
L Hanna
Keyword(s):  
Real Space ◽  
Dark Field ◽  
Zone Axis ◽  
High Symmetry ◽  
Lattice Imaging ◽  
Cell Level ◽  
Bright Field ◽  
Axis Orientation ◽  
Annular Dark Field ◽  
Target Designation

A VG HB501 FEG STEM has been modified to provide track whilst tilt [TWIT] facilities for controllably tilting selected and initially randomly aligned nanometer-sized particles into the high symmetry zone-axis orientations required for microdiffraction, lattice imaging and chemical microanalysis at the unit cell level. New electronics display in alternate TV fields and effectively in parallel on split [+VTR] or adjacent externally synchronized screens, the micro-diffraction pattern from a selected area down to <1nm2 in size, together with the bright field and high angle annular dark field [HADF] STEM images of a much wider [˜1μm] area centered on the same spot. The new system makes it possible to tilt each selected and initially randomly aligned small particle into a zone axis orientation for microdiffraction, or away from it to minimize orientation effects in chemical microanalysis. Tracking of the inevitable specimen movement with tilt is controlled by the operator, with realtime [60Hz] update of the target designation in real space and the diffraction data in reciprocal space. The spot mode micro-DP and images of the surrounding area are displayed continuously. The regular motorized goniometer stage for the HB501STEM is a top entry design but the new control facilities are almost equivalent to having a stage which is eucentric with nanometric precision about both tilt axes.

Determination of arsenic atom distribution arsenic doped silicon using HOLZ-line analysis

1996 ◽  
Vol 54 ◽  
pp. 976-977
Author(s):  
Y. Kikuchi ◽  
N. Hashikawa ◽  
F. Uesugi ◽  
E. Wakai ◽  
K. Watanabe ◽  
...  
Keyword(s):  
Inelastic Scattering ◽  
Zone Axis ◽  
Experimental Result ◽  
Background Intensity ◽  
Crystal Thickness ◽  
Arsenic Atom ◽  
Doped Silicon ◽  
P Type ◽  
Line Analysis

In order to measure the concentration of arsenic atoms in nanometer regions of arsenic doped silicon, the HOLZ analysis is carried out underthe exact [011] zone axis observation. In previous papers, it is revealed that the position of two bright lines in the outer SOLZ structures on the[011] zone axis is little influenced by the crystal thickness and the background intensity caused by inelastic scattering electrons, but is sensitive to the concentration of As atoms substitutbnal for Siatomic site.As the result, it becomes possible to determine the concentration of electrically activated As atoms in silicon within an observed area by means of the simple fitting between experimental result and dynamical simulatioan. In the present work, in order to investigate the distribution of electrically activated As in silicon, the outer HOLZ analysis is applied using a nanometer sized probe of TEM equipped with a FEG.Czodiralsld-gown<100>orientated p-type Si wafers with a resistivity of 10 Ώ cm are used for the experiments.TheAs+ implantation is performed at a dose of 5.0X1015cm-2at 25keV.

Strain measurement by means of bend contour microscopy

1989 ◽  
Vol 47 ◽  
pp. 210-211
Author(s):  
Philip D. Hren
Keyword(s):  
Strain Measurement ◽  
Large Angle ◽  
Single Crystal Silicon ◽  
Convergent Beam Electron Diffraction ◽  
Zone Axis ◽  
Silicon Membrane ◽  
Crystal Silicon ◽  
Contour Pattern ◽  
Convergent Beam ◽  
Low Symmetry

The pattern of bend contours which appear in the TEM image of a bent or curled sample indicates the shape into which the specimen is bent. Several authors have characterized the shape of their bent foils by this method, most recently I. Bolotov, as well as G. Möllenstedt and O. Rang in the early 1950’s. However, the samples they considered were viewed at orientations away from a zone axis, or at zone axes of low symmetry, so that dynamical interactions between the bend contours did not occur. Their calculations were thus based on purely geometric arguments. In this paper bend contours are used to measure deflections of a single-crystal silicon membrane at the (111) zone axis, where there are strong dynamical effects. Features in the bend contour pattern are identified and associated with a particular angle of bending of the membrane by reference to large-angle convergent-beam electron diffraction (LACBED) patterns.

Are HOLZ lines kinematic in off-zone-axis orientation?

1993 ◽  
Vol 51 ◽  
pp. 692-693
Author(s):  
J. M. Zuo ◽  
A. L. Weickenmeier ◽  
R. Holmestad ◽  
J. C. H. Spence
Keyword(s):  
Structure Determination ◽  
Standard Procedure ◽  
High Order ◽  
Zone Axis ◽  
Great Promise ◽  
Line Position ◽  
Measured Intensity ◽  
Constant Intensity ◽  
Axis Orientation ◽  
Diffraction Condition

The application of high order reflections in a weak diffraction condition off the zone axis center, including those in high order laue zones (HOLZ), holds great promise for structure determination using convergent beam electron diffraction (CBED). It is believed that in this case the intensities of high order reflections are kinematic or two-beam like. Hence, the measured intensity can be related to the structure factor amplitude. Then the standard procedure of structure determination in crystallography may be used for solving unknown structures. The dynamic effect on HOLZ line position and intensity in a strongly diffracting zone axis is well known. In a weak diffraction condition, the HOLZ line position may be approximated by the kinematic position, however, it is not clear whether this is also true for HOLZ intensities. The HOLZ lines, as they appear in CBED patterns, do show strong intensity variations along the line especially near the crossing of two lines, rather than constant intensity along the Bragg condition as predicted by kinematic or two beam theory.

An X-ray diffraction study of AgNbO3 and comparison with NaNbO3

1999 ◽  
Vol 14 (4) ◽  
pp. 253-257 ◽  
Author(s):  
C. N. W. Darlington
Keyword(s):  
Diffraction Pattern ◽  
Figure Of Merit ◽  
Parent Phase ◽  
Incident Beam ◽  
Large Error ◽  
High Symmetry ◽  
X Ray Diffraction ◽  
Beam Focusing ◽  
Low Symmetry

The powder diffraction pattern of the perovskite AgNbO3 has been measured using CuKα1 radiation with an incident beam focusing monochromator to eliminate the Kα2 component. Indexing the pattern shows that the multipartite cell is 2×2×4 times that of the pseudocubic subcell. Comparison is made with the diffraction pattern of NaNbO3, which has a similar multipartite unit cell. There are strong similarities, but close inspection shows that the structures are not isomorphous. The paper concludes with a discussion of the figure of merit FN for pseudosymmetric structures. It is suggested that two figures of merit be reported. The first should be the standard one using either all measured reflections or just the first 30. The proposed second figure of merit does not include any superlattice reflections. These superlattice reflections tend to be very weak, resulting in a low completeness factor and relatively large error in the measurement of their position. This effect produces an unrealistically low value of the standard figure of merit. By including only “main” reflections, i.e., those reflections that are common to both the low-symmetry and high-symmetry parent phase (if it exists), a much better estimate of the quality of the fitting of the measured diffraction pattern is obtained.

scholarly journals Nucleus-independent chemical shift profiles along the intrinsic distortion path for Jahn-Teller active molecules. Study on cyclopentadienyl radical and cobaltocene

2015 ◽  
Vol 80 (7) ◽  
pp. 877-888 ◽  
Author(s):  
Ljubica Andjelkovic ◽  
Marko Peric ◽  
Matija Zlatar ◽  
Maja Gruden-Pavlovic
Keyword(s):  
Density Functional ◽  
Chemical Shifts ◽  
High Symmetry ◽  
Functional Theory ◽  
Aromatic Character ◽  
Nucleus Independent Chemical Shift ◽  
Jahn Teller ◽  
Cyclopentadienyl Radical ◽  
Cyclopentadienyl Anion ◽  
Low Symmetry

The aromatic/antiaromatic behavior of the cyclopentadienyl anion (Cp-), bis(?5-cyclopentadienyl)iron(II) (Fe(Cp)2), as well as of the Jahn-Teller (JT) active cyclopentadienyl radical (Cp?) and bis(?5-cyclopentadienyl)cobalt(II) (Co(Cp)2) has been investigated using Density Functional Theory (DFT) calculations of the Nuclear Independent Chemical Shifts (NICS). According to the NICS values, pentagon ring in Fe(Cp)2 is more aromatic than isolated Cp-. The NICS parameters have been scanned along the Intrinsic Distortion Path (IDP) for Cp? and Co(Cp)2 showing antiaromaticity, which decreases with increasing deviation from high symmetry D5h to low symmetry (LS) C2v. Changes in the NICS values along the IDP revealed that Co(Cp)2 in the LS nuclear arrangement has aromatic character, in contrast to the case of Cp?

scholarly journals Efficient construction of linear models in materials modeling and applications to force constant expansions

2020 ◽  
Vol 6 (1) ◽  
Author(s):  
Erik Fransson ◽  
Fredrik Eriksson ◽  
Paul Erhart
Keyword(s):  
Feature Selection ◽  
Thermodynamic Properties ◽  
Force Constant ◽  
Linear Models ◽  
Materials Science ◽  
Computational Cost ◽  
Ordinary Least Squares ◽  
High Order ◽  
Unit Cells ◽  
Low Symmetry

Abstract Linear models, such as force constant (FC) and cluster expansions, play a key role in physics and materials science. While they can in principle be parametrized using regression and feature selection approaches, the convergence behavior of these techniques, in particular with respect to thermodynamic properties is not well understood. Here, we therefore analyze the efficacy and efficiency of several state-of-the-art regression and feature selection methods, in particular in the context of FC extraction and the prediction of different thermodynamic properties. Generic feature selection algorithms such as recursive feature elimination with ordinary least-squares (OLS), automatic relevance determination regression, and the adaptive least absolute shrinkage and selection operator can yield physically sound models for systems with a modest number of degrees of freedom. For large unit cells with low symmetry and/or high-order expansions they come, however, with a non-negligible computational cost that can be more than two orders of magnitude higher than that of OLS. In such cases, OLS with cutoff selection provides a viable route as demonstrated here for both second-order FCs in large low-symmetry unit cells and high-order FCs in low-symmetry systems. While regression techniques are thus very powerful, they require well-tuned protocols. Here, the present work establishes guidelines for the design of protocols that are readily usable, e.g., in high-throughput and materials discovery schemes. Since the underlying algorithms are not specific to FC construction, the general conclusions drawn here also have a bearing on the construction of other linear models in physics and materials science.

scholarly journals Automatic yield-line analysis of slabs using discontinuity layout optimization

2014 ◽  
Vol 470 (2168) ◽  
pp. 20140071 ◽  
Author(s):  
Matthew Gilbert ◽  
Linwei He ◽  
Colin C. Smith ◽  
Canh V. Le
Keyword(s):  
Effective Means ◽  
Maximum Load ◽  
Layout Optimization ◽  
Benchmark Problems ◽  
Potential Yield ◽  
Yield Line ◽  
The Past ◽  
Critical Yield ◽  
Line Patterns ◽  
Line Analysis

The yield-line method of analysis is a long established and extremely effective means of estimating the maximum load sustainable by a slab or plate. However, although numerous attempts to automate the process of directly identifying the critical pattern of yield-lines have been made over the past few decades, to date none has proved capable of reliably analysing slabs of arbitrary geometry. Here, it is demonstrated that the discontinuity layout optimization (DLO) procedure can successfully be applied to such problems. The procedure involves discretization of the problem using nodes inter-connected by potential yield-line discontinuities, with the critical layout of these then identified using linear programming. The procedure is applied to various benchmark problems, demonstrating that highly accurate solutions can be obtained, and showing that DLO provides a truly systematic means of directly and reliably automatically identifying yield-line patterns. Finally, since the critical yield-line patterns for many problems are found to be quite complex in form, a means of automatically simplifying these is presented.

scholarly journals Assessment of Functionals for First-Principle Studies of the Structural and Electronic Properties ofδ-Bi2O3

2015 ◽  
Vol 2015 ◽  
pp. 1-9
Author(s):  
D. H. Galván ◽  
R. Núñez-González ◽  
R. Rangel ◽  
P. Alemany ◽  
A. Posada-Amarillas
Keyword(s):  
Band Structure ◽  
Charge Density ◽  
Electronic Properties ◽  
Density Of States ◽  
Lattice Parameter ◽  
Experimental Result ◽  
Ionic Character ◽  
High Symmetry ◽  
Density Profiles ◽  
Structural And Electronic Properties

Fully relativistic full-potential density functional calculations with an all-electron linearized augmented plane waves plus local orbitals method were carried out to perform a comparative study on the structural and electronic properties of the cubic oxideδ-Bi2O3phase, which is considered as one of the most promising materials in a variety of applications including fuel cells, sensors, and catalysts. Three different density functionals were used in our calculations, LDA, the GGA scheme in the parametrization of Perdew, Burke, and Ernzerhof (PBE96), and the hybrid scheme of Perdew-Wang B3PW91. The examined properties include lattice parameter, band structure and density of states, and charge density profiles. For this modification the three functionals reveal the characteristics of a metal and the existence of minigaps at high symmetry points of the band structure when spin-orbit coupling is taken into account. Density of states exhibits hybridization of Bi 6s and O 2p orbitals and the calculated charge density profiles exhibit the ionic character in the chemical bonding of this compound. The B3PW91 hybrid functional provided a better agreement with the experimental result for the lattice parameter, revealing the importance of Hartree-Fock exchange in this compound.

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