PC based diffraction pattern analysis programs

1988 ◽  
Vol 46 ◽  
pp. 974-975
Author(s):  
A. G. Jackson ◽  
M. Rowe
Keyword(s):  
Electron Diffraction ◽  
Diffraction Pattern ◽  
Software Package ◽  
Pattern Analysis ◽  
Intermediate Point ◽  
X Ray ◽  
Diffraction Patterns

The analysis of electron diffraction patterns can be done automatically using image techniques for collecting the diffraction pattern. This is useful if the material is well known. The alternative when the material is not well known is to do hand measurements on the plate and then enter that data into a program, or do the entire analysis by hand. We have developed a small software package called CRYSTAL, for a PC/AT which is an intermediate point between the fully automated approach and the approach by hand. These programs were written to be used in conjunction with the EMS programs in order to compare theoretical patterns with those obtained experimentally.The program menu is displayed by typing “CRYSTAL”. There are five choices available from the menu: 1) enter diffraction pattern data using the digitizer, 2) analysis of the zone and planes associated with the measured planes, 3) plot the theoretical diffraction pattern and/or the measured planes, either on the CRT or the plotter, 4) calculate x-ray planes and 20 angles, 5) return to DOS.

A search-match program for materials identification in the Transmission Electron Microscope using electron diffraction pattern analysis

1990 ◽  
Vol 48 (4) ◽  
pp. 432-433
Author(s):  
S.H. Vale
Keyword(s):  
Electron Diffraction ◽  
Diffraction Pattern ◽  
Electron Diffraction Pattern ◽  
Pattern Analysis ◽  
Chemical Information ◽  
Large Database ◽  
X Ray ◽  
Colour Image ◽  
Transmission Electron ◽  
Combining Data

A program has been written for an energy dispersive x-ray microanalysis system computer to identify a sample by combining data from an electron diffraction pattern collected in a TEM with chemical information from the sample. The combined information is compared with a large database held on the computer to find a suitable set of matching compounds.The program was written for a Link Analytical AN10000 microanalysis system which is based on a computer with a 16 bit word length, 20 MHz CPU with 512 kbyte of memory for programs and data, 40 Mbyte hard disk and a 512 × 512 pixel colour image display with its own memory. The database used was the NBS/SANDIA/ICDD electron diffraction database adapted for the AN 10000 computer. This database contains about 70000 compound entries and occupies 9 Mbyte of disk space.

Optical diffraction patterns produced by bubble rafts

1949 ◽  
Vol 199 (1056) ◽  
pp. 130-139 ◽  
Keyword(s):  
Electron Diffraction ◽  
Diffraction Pattern ◽  
Experimental Technique ◽  
Optical Diffraction ◽  
Uniform Illumination ◽  
X Ray ◽  
Diffraction Patterns

A method of obtaining diffraction patterns, analogous to X -ray and electron diffraction patterns, from photographs of bubble rafts is described. The results of some early experiments are shown, and the conditions for obtaining patterns of higher resolution and more uniform illumination are deduced. An experimental technique for realizing these conditions is described and the results are shown. A method is described for viewing the raft in the light of a selected region of the diffraction pattern, and some results of this technique are shown.

An Interactive Minicomputer Program for the Indexing and Simulation of Electron Diffraction Patterns

1976 ◽  
Vol 34 ◽  
pp. 542-543
Author(s):  
R.P. Goehner ◽  
W.T. Hatfield ◽  
Prakash Rao
Keyword(s):  
Electron Diffraction ◽  
Real Time ◽  
Pattern Analysis ◽  
Flow Diagram ◽  
Hard Copy ◽  
Time Analysis ◽  
Real Time Analysis ◽  
Transmission Electron ◽  
One Step ◽  
Diffraction Patterns

Computer programs are now available in various laboratories for the indexing and simulation of transmission electron diffraction patterns. Although these programs address themselves to the solution of various aspects of the indexing and simulation process, the ultimate goal is to perform real time diffraction pattern analysis directly off of the imaging screen of the transmission electron microscope. The program to be described in this paper represents one step prior to real time analysis. It involves the combination of two programs, described in an earlier paper(l), into a single program for use on an interactive basis with a minicomputer. In our case, the minicomputer is an INTERDATA 70 equipped with a Tektronix 4010-1 graphical display terminal and hard copy unit.A simplified flow diagram of the combined program, written in Fortran IV, is shown in Figure 1. It consists of two programs INDEX and TEDP which index and simulate electron diffraction patterns respectively. The user has the option of choosing either the indexing or simulating aspects of the combined program.

The structure of amorphous and polycrystalline materials using energy-filtered RDF analysis

1992 ◽  
Vol 50 (2) ◽  
pp. 1190-1191
Author(s):  
David Cockayne ◽  
David McKenzie
Keyword(s):  
Electron Diffraction ◽  
Diffraction Pattern ◽  
Density Function ◽  
Electron Diffraction Pattern ◽  
Polycrystalline Materials ◽  
Nearest Neighbour ◽  
X Ray ◽  
Selected Area Electron Diffraction ◽  
Reduced Density ◽  
System F

The technique of Electron Reduced Density Function (RDF) analysis has ben developed into a rapid analytical tool for the analysis of small volumes of amorphous or polycrystalline materials. The energy filtered electron diffraction pattern is collected to high scattering angles (currendy to s = 2 sinθ/λ = 6.5 Å-1) by scanning the selected area electron diffraction pattern across the entrance aperture to a GATAN parallel energy loss spectrometer. The diffraction pattern is then converted to a reduced density function, G(r), using mathematical procedures equivalent to those used in X-ray and neutron diffraction studies.Nearest neighbour distances accurate to 0.01 Å are obtained routinely, and bond distortions of molecules can be determined from the ratio of first to second nearest neighbour distances. The accuracy of coordination number determinations from polycrystalline monatomic materials (eg Pt) is high (5%). In amorphous systems (eg carbon, silicon) it is reasonable (10%), but in multi-element systems there are a number of problems to be overcome; to reduce the diffraction pattern to G(r), the approximation must be made that for all elements i,j in the system, fj(s) = Kji fi,(s) where Kji is independent of s.

Electron diffraction studies of amorphous and polycrystalline thin films

1990 ◽  
Vol 48 (4) ◽  
pp. 118-119
Author(s):  
D J H Cockayne ◽  
D R McKenzie
Keyword(s):  
Thin Films ◽  
Electron Diffraction ◽  
Polycrystalline Materials ◽  
Good Resolution ◽  
Scattered Intensity ◽  
Radial Density ◽  
X Ray ◽  
Polycrystalline Thin Films ◽  
Nitrogen Ion ◽  
Diffraction Patterns

The study of amorphous and polycrystalline materials by obtaining radial density functions G(r) from X-ray or neutron diffraction patterns is a well-developed technique. We have developed a method for carrying out the same technique using electron diffraction in a standard TEM. It has the advantage that studies can be made of thin films, and on regions of specimen too small for X-ray and neutron studies. As well, it can be used to obtain nearest neighbour distances and coordination numbers from the same region of specimen from which HREM, EDS and EELS data is obtained.The reduction of the scattered intensity I(s) (s = 2sinθ/λ ) to the radial density function, G(r), assumes single and elastic scattering. For good resolution in r, data must be collected to high s. Previous work in this field includes pioneering experiments by Grigson and by Graczyk and Moss. In our work, the electron diffraction pattern from an amorphous or polycrystalline thin film is scanned across the entrance aperture to a PEELS fitted to a conventional TEM, using a ramp applied to the post specimen scan coils. The elastically scattered intensity I(s) is obtained by selecting the elastically scattered electrons with the PEELS, and collecting directly into the MCA. Figure 1 shows examples of I(s) collected from two thin ZrN films, one polycrystalline and one amorphous, prepared by evaporation while under nitrogen ion bombardment.

Electron diffraction detection of ordliking in annealed PbTe thin film

1990 ◽  
Vol 48 (4) ◽  
pp. 1018-1019
Author(s):  
Karimat El-Sayed
Keyword(s):  
Thin Film ◽  
Electron Diffraction ◽  
Lead Telluride ◽  
Structural Basis ◽  
Face Centered Cubic ◽  
X Ray ◽  
Polycrystalline Thin Films ◽  
Stage Process ◽  
Diffraction Patterns ◽  
Face Centered

Lead telluride is an important semiconductor of many applications. Many Investigators showed that there are anamolous descripancies in most of the electrophysical properties of PbTe polycrystalline thin films on annealing. X-Ray and electron diffraction studies are being undertaken in the present work in order to explain the cause of this anamolous behaviour.Figures 1-3 show the electron diffraction of the unheated, heated in air at 100°C and heated in air at 250°C respectively of a 300°A polycrystalline PbTe thin film. It can be seen that Fig. 1 is a typical [100] projection of a face centered cubic with unmixed (hkl) indices. Fig. 2 shows the appearance of faint superlattice reflections having mixed (hkl) indices. Fig. 3 shows the disappearance of thf superlattice reflections and the appearance of polycrystalline PbO phase superimposed on the [l00] PbTe diffraction patterns. The mechanism of this three stage process can be explained on structural basis as follows :

Dynamical Scattering in Electron Diffraction of wet Protein Crystals

1980 ◽  
Vol 38 ◽  
pp. 42-43
Author(s):  
B. B. Chang ◽  
D. F. Parsons
Keyword(s):  
Electron Diffraction ◽  
Scattering Theory ◽  
Protein Crystals ◽  
Electron Diffraction Data ◽  
Specimen Thickness ◽  
Major Question ◽  
X Ray ◽  
Scattering Effects ◽  
Diffraction Patterns ◽  
Acceleration Voltage

The significance of dynamical scattering effects remains the major question in the structural analysis by electron diffraction of protein crystals preserved in the hydrated state. In the few cases (single layers of purple membrane and 400-600 Å thick catalase crystals examined at 100 kV acceleration voltage) where electron-diffraction patterns were used quantitatively, dynamical scattering effects were considered unimportant on the basis of a comparison with x-ray intensities. The kinematical treatment is usually justified by the thinness of the crystal. A theoretical investigation by Ho et al. using Cowley-Moodie multislice formulation of dynamical scattering theory and cytochrome b5as the test object2 suggests that kinematical analysis of electron diffraction data with 100-keV electrons would not likely be valid for specimen thickness of 300 Å or more. We have chosen to work with electron diffraction patterns obtained from actual wet protein crystals (rat hemoglobin crystals of thickness range 1000 to 2500 Å) at 200 and 1000 kV and to analyze these for dynamical effects.

Preparation and properties of green rust type substances

1987 ◽  
Vol 52 (1) ◽  
pp. 93-102 ◽  
Author(s):  
Jaroslav Vinš ◽  
Jan Šubrt ◽  
Vladimír Zapletal ◽  
František Hanousek
Keyword(s):  
Chemical Composition ◽  
Electron Diffraction ◽  
Green Rust ◽  
X Ray ◽  
Synthesis Conditions ◽  
Diffraction Patterns

A method has been worked out for the reproducible preparation of Green Rust substances involving SO42-, Cl-, Br-, and I- anions. The chemical composition of the substances prepared has been followed in dependence on the synthesis conditions. The powder X-ray and electron diffraction patterns and infrared and Moessbauer spectra have been measured and discussed.

Determination of hydrogen ordering within the β-RH2+xphase (R= Ho, Y) using electron diffraction techniques

2000 ◽  
Vol 33 (5) ◽  
pp. 1246-1252 ◽  
Author(s):  
Elizabeth J. Grier ◽  
Amanda K. Petford-Long ◽  
Roger C. C. Ward
Keyword(s):  
Electron Diffraction ◽  
Neutron Scattering ◽  
Diffraction Pattern ◽  
Computer Simulations ◽  
Fluorite Structure ◽  
Long Range Order ◽  
Hydrogen Atoms ◽  
Ordered Structures ◽  
Diffraction Patterns

Computer simulations of the electron diffraction patterns along the [\bar{1}10] zone axes of four ordered structures within the β-RH2+xphase, withR= Ho or Y, and 0 ≤x≤ 0.25, have been performed to establish whether or not the hydrogen ordering could be detected using electron diffraction techniques. Ordered structures within otherRH2+x(R= Ce, Tb) systems have been characterized with neutron scattering experiments; however, for HoH(D)2+x, neutron scattering failed to characterize the superstructure, possibly because of the lowxconcentration or lack of long-range order within the crystal. This paper aims to show that electron diffraction could overcome both of these problems. The structures considered were the stoichiometric face-centred cubic (f.c.c.) fluorite structure (x= 0), theD1 structure (x= 0.125), theD1astructure (x= 0.2) and theD022structure (x= 0.25). In the stoichiometric structure, with all hydrogen atoms located on the tetrahedral (t) sites, only the diffraction pattern from the f.c.c. metal lattice was seen; however, for the superstoichiometric structures, with the excess hydrogen atoms ordered on the octahedral (o) sites, extra reflections were visible. All the superstoichiometric structures showed extra reflections at the (001)f.c.c.and (110)f.c.c.type positions, with structureD1 also showing extra peaks at (½ ½ ½)f.c.c.. These reflections are not seen in the simulations at similar hydrogen concentrations with the hydrogen atoms randomly occupying theovacancies.

scholarly journals The 3D structure of fibrous material is fully restorable from its X-ray diffraction pattern

IUCrJ ◽  
2021 ◽  
Vol 8 (4) ◽  
Author(s):  
Hiroyuki Iwamoto
Keyword(s):  
Diffraction Pattern ◽  
Fibrous Material ◽  
3D Structure ◽  
Wide Field ◽  
Fibrous Materials ◽  
X Ray Diffraction ◽  
X Ray ◽  
Fiber Diffraction ◽  
Puzzle Solving ◽  
Diffraction Patterns

X-ray fiber diffraction is potentially a powerful technique to study the structure of fibrous materials, such as DNA and synthetic polymers. However, only rotationally averaged diffraction patterns can be recorded and it is difficult to correctly interpret them without the knowledge of esoteric diffraction theories. Here we demonstrate that, in principle, the non-rotationally averaged 3D structure of a fibrous material can be restored from its fiber diffraction pattern. The method is a simple puzzle-solving process and in ideal cases it does not require any prior knowledge about the structure, such as helical symmetry. We believe that the proposed method has a potential to transform the fiber diffraction to a 3D imaging technique, and will be useful for a wide field of life and materials sciences.

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