WINREKS — A Computer Program for the Reciprocal Lattice Reconstruction from a Set of Electron Diffractograms

1997 ◽  
pp. 427-430 ◽  
Author(s):  
Marek Wołcyrz ◽  
Małgorzata Andruszkiewicz
Keyword(s):  
Computer Program ◽  
Reciprocal Lattice ◽  
Electron Diffractograms

LAYER– a computer program for the graphic display of intensity data as simulated precession photographs

1999 ◽  
Vol 32 (2) ◽  
pp. 351-352 ◽  
Author(s):  
Leonard J. Barbour
Keyword(s):  
Computer Program ◽  
Diffraction Data ◽  
Reciprocal Lattice ◽  
Intensity Data ◽  
Graphic Display ◽  
Space Group ◽  
Microsoft Windows

LAYERis a 32-bit Microsoft Windows-based program that reads intensity data inSHELXtype 4 format and displays any level of the reciprocal-lattice net. The program is primarily intended for instructive purposes, but may also prove useful as a visual complement to statistically based numeric analysis of diffraction data for space-group determination.

The derivation of non-merohedral twin laws during refinement by analysis of poorly fitting intensity data and the refinement of non-merohedrally twinned crystal structures in the programCRYSTALS

2002 ◽  
Vol 35 (2) ◽  
pp. 168-174 ◽  
Author(s):  
Richard I. Cooper ◽  
Robert O. Gould ◽  
Simon Parsons ◽  
David J. Watkin
Keyword(s):  
Computer Program ◽  
Crystal Structures ◽  
Reciprocal Lattice ◽  
Careful Analysis ◽  
Intensity Data

Although non-merohedrally twinned crystal structures can normally be solved without difficulty, problems usually arise during refinement. Careful analysis of poorly fitting data reveals that they belong predominantly to certain distinct zones in which |Fo|2is systematically larger than |Fc|2. In the computer programROTAX, a set of data with the largest values of (|F_{o}^{\,2}| − |F_{c}^{\,2}|)/u(|F_{o}^{\,2}|) is identified and their indices transformed by rotations or roto-inversions about possible direct- and reciprocal-lattice directions. Matrices that transform the indices of the poorly fitting data to integers are identified as possible twin laws.

A general computer program for the extended plate overlap algorithm

1978 ◽  
Vol 48 ◽  
pp. 287-293 ◽  
Author(s):  
Chr. de Vegt ◽  
E. Ebner ◽  
K. von der Heide
Keyword(s):  
Computer Program ◽  
Simultaneous Determination ◽  
General Computer Program ◽  
General Computer

In contrast to the adjustment of single plates a block adjustment is a simultaneous determination of all unknowns associated with many overlapping plates (star positions and plate constants etc. ) by one large adjustment. This plate overlap technique was introduced by Eichhorn and reviewed by Googe et. al. The author now has developed a set of computer programmes which allows the adjustment of any set of contemporaneous overlapping plates. There is in principle no limit for the number of plates, the number of stars, the number of individual plate constants for each plate, and for the overlapping factor.

Transmission Electron Diffraction Analysis by Computer

1970 ◽  
Vol 28 ◽  
pp. 40-41
Author(s):  
R.A. Ploc ◽  
G.H. Keech
Keyword(s):  
Electron Diffraction ◽  
Input Data ◽  
Reciprocal Lattice ◽  
Computer Programme ◽  
Transmission Electron Diffraction ◽  
Usual Procedure ◽  
Transmission Electron ◽  
Complex Shapes ◽  
Computer Input ◽  
Diffraction Effects

An unambiguous analysis of transmission electron diffraction effects requires two samplings of the reciprocal lattice (RL). However, extracting definitive information from the patterns is difficult even for a general orthorhombic case. The usual procedure has been to deduce the approximate variables controlling the formation of the patterns from qualitative observations. Our present purpose is to illustrate two applications of a computer programme written for the analysis of transmission, selected area diffraction (SAD) patterns; the studies of RL spot shapes and epitaxy.When a specimen contains fine structure the RL spots become complex shapes with extensions in one or more directions. If the number and directions of these extensions can be estimated from an SAD pattern the exact spot shape can be determined by a series of refinements of the computer input data.

Interpretation of irradiation-induced changes in electron diffractograms and images of extinction contours at low temperatures

1984 ◽  
Vol 42 ◽  
pp. 268-269
Author(s):  
E. Knapek ◽  
H. Formanek ◽  
G. Lefranc ◽  
I. Dietrich
Keyword(s):  
Low Temperatures ◽  
Carbon Films ◽  
Organic Crystals ◽  
Wide Spread ◽  
Lens System ◽  
Preparation Conditions ◽  
Thin Carbon ◽  
Electron Diffractograms ◽  
Diffraction Patterns ◽  
Induced Changes

A few years ago results on cryoprotection of L-valine were reported, where the values of the critical fluence De i.e, the electron exposure which decreases the intensity of the diffraction reflections by a factor e, amounted to the order of 2000 + 1000 e/nm2. In the meantime a discrepancy arose, since several groups published De values between 100 e/nm2 and 1200 e/nm2 /1 - 4/. This disagreement and particularly the wide spread of the results induced us to investigate more thoroughly the behaviour of organic crystals at very low temperatures during electron irradiation.For this purpose large L-valine crystals with homogenuous thickness were deposited on holey carbon films, thin carbon films or Au-coated holey carbon films. These specimens were cooled down to nearly liquid helium temperature in an electron microscope with a superconducting lens system and irradiated with 200 keU-electrons. The progress of radiation damage under different preparation conditions has been observed with series of electron diffraction patterns and direct images of extinction contours.

Analysis and lattice imaging of a transitional event on garnets

1978 ◽  
Vol 36 (1) ◽  
pp. 270-271
Author(s):  
J.Y. Laval
Keyword(s):  
Yttrium Iron Garnet ◽  
Reciprocal Lattice ◽  
Transitional Zone ◽  
Lattice Imaging ◽  
Yttrium Iron ◽  
X Ray ◽  
Ionic Process ◽  
The Matrix ◽  
High Resolution Technique ◽  
Iron Garnet

The exsolution of magnetite from a substituted Yttrium Iron Garnet, containing an iron excess may lead to a transitional event. This event is characterized hy the formation of a transitional zone at the center of which the magnetite nucleates (Fig.1). Since there is a contrast between the matrix and these zones and since selected area diffraction does not show any difference between those zones and the matrix in the reciprocal lattice, it is of interest to analyze the structure of the transitional zones.By using simultaneously different techniques in electron microscopy, (oscillating crystal method microdiffraction and X-ray microanalysis)one may resolve the ionic process corresponding to the transitional event and image this event subsequently by high resolution technique.

A new method of complex structure analysis by electron microscopy

1978 ◽  
Vol 36 (1) ◽  
pp. 628-629
Author(s):  
V.V. Rybin ◽  
E.V. Voronina
Keyword(s):  
Complex Structure ◽  
Reciprocal Lattice ◽  
Stacking Faults ◽  
Plastic Strains ◽  
Base Position ◽  
Structural Regularity ◽  
Orientation Matrix ◽  
Computerized Processing ◽  
Fully Automatic ◽  
Diffraction Patterns

Recently, it has become essential to develop a helpful method of the complete crystallographic identification of fine fragmented crystals. This was maainly due to the investigation into structural regularity of large plastic strains. The method should be practicable for determining crystallographic orientation (CO) of elastically stressed micro areas of the order of several micron fractions in size and filled with λ>1010 cm-2 density dislocations or stacking faults. The method must provide the misorientation vectors of the adjacent fragments when the angle ω changes from 0 to 180° with the accuracy of 0,3°. The problem is that the actual electron diffraction patterns obtained from fine fragmented crystals are the superpositions of reflections from various fragments, though more than one or two reflections from a fragment are hardly possible. Finally, the method should afford fully automatic computerized processing of the experimental results.The proposed method meets all the above requirements. It implies the construction for a certain base position of the crystal the orientation matrix (0M) A, which gives a single intercorrelation between the coordinates of the unity vector in the reference coordinate system (RCS) and those of the same vector in the crystal reciprocal lattice base : .

Observation of faint contrast at planar faults in alloys

1978 ◽  
Vol 36 (1) ◽  
pp. 340-341
Author(s):  
K. Kuroda ◽  
Y. Tomokiyo ◽  
T. Kumano ◽  
T. Eguchi
Keyword(s):  
Reciprocal Lattice ◽  
Beam Theory ◽  
Al Alloys ◽  
Small Displacement ◽  
Electron Microscopic ◽  
Lattice Vector ◽  
Fringe Contrast ◽  
Planar Fault ◽  
Lattice Displacement ◽  
The Many

The contrast in electron microscopic images of planar faults in a crystal is characterized by a phase factor , where is the reciprocal lattice vector of the operating reflection, and the lattice displacement due to the fault under consideration. Within the two-beam theory a planar fault with an integer value of is invisible, but a detectable contrast is expected when the many-beam dynamical effect is not negligibly small. A weak fringe contrast is also expected when differs slightly from an integer owing to an additional small displacement of the lattice across the fault. These faint contrasts are termed as many-beam contrasts in the former case, and as ε fringe contrasts in the latter. In the present work stacking faults in Cu-Al alloys and antiphase boundaries (APB) in CuZn, FeCo and Fe-Al alloys were observed under such conditions as mentioned above, and the results were compared with the image profiles of the faults calculated in the systematic ten-beam approximation.

Kinematical and Dynamical CBED Pattern Models: Increasing the Accuracy of the Unit-Cell Parameter Measurements Based on CBED Patterns

1990 ◽  
Vol 48 (2) ◽  
pp. 540-541
Author(s):  
I.N. Yadhikov ◽  
S.K. Maksimov
Keyword(s):  
Reciprocal Lattice ◽  
Unit Cell ◽  
Reciprocal Lattice Vector ◽  
Unit Cell Parameters ◽  
Lattice Vector ◽  
Cell Parameters ◽  
Accuracy Of Measurements ◽  
The Difference ◽  
Image Position ◽  
Convergent Beam

Convergent beam electron diffraction (CBED) is widely used as a microanalysis tool. By the relative position of HOLZ-lines (Higher Order Laue Zone) in CBED-patterns one can determine the unit cell parameters with a high accuracy up to 0.1%. For this purpose, maps of HOLZ-lines are simulated with the help of a computer so that the best matching of maps with experimental CBED-pattern should be reached. In maps, HOLZ-lines are approximated, as a rule, by straight lines. The actual HOLZ-lines, however, are different from the straights. If we decrease accelerating voltage, the difference is increased and, thus, the accuracy of the unit cell parameters determination by the method becomes lower.To improve the accuracy of measurements it is necessary to give up the HOLZ-lines substitution by the straights. According to the kinematical theory a HOLZ-line is merely a fragment of ellipse arc described by the parametric equationwith arc corresponding to change of β parameter from -90° to +90°, wherevector, h - the distance between Laue zones, g - the value of the reciprocal lattice vector, g‖ - the value of the reciprocal lattice vector projection on zero Laue zone.

SPECTRA: A program for processing electron images of crystals

1992 ◽  
Vol 50 (1) ◽  
pp. 132-133
Author(s):  
M.F. Schmid ◽  
R. Dargahi ◽  
M. W. Tam
Keyword(s):  
Lattice Distortion ◽  
Data Transfer ◽  
Reciprocal Lattice ◽  
Data Entry ◽  
Image Data ◽  
Distortion Correction ◽  
Specimen Preparation ◽  
Electron Image ◽  
Computer Controlled ◽  
Program Modules

Electron crystallography is an emerging field for structure determination as evidenced by a number of membrane proteins that have been solved to near-atomic resolution. Advances in specimen preparation and in data acquisition with a 400kV microscope by computer controlled spot scanning mean that our ability to record electron image data will outstrip our capacity to analyze it. The computed fourier transform of these images must be processed in order to provide a direct measurement of amplitudes and phases needed for 3-D reconstruction.In anticipation of this processing bottleneck, we have written a program that incorporates a menu-and mouse-driven procedure for auto-indexing and refining the reciprocal lattice parameters in the computed transform from an image of a crystal. It is linked to subsequent steps of image processing by a system of data bases and spawned child processes; data transfer between different program modules no longer requires manual data entry. The progress of the reciprocal lattice refinement is monitored visually and quantitatively. If desired, the processing is carried through the lattice distortion correction (unbending) steps automatically.

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