Characterization of Amorphous Materials by Electron Diffraction and Atomistic Modeling

2000 ◽  
Vol 6 (4) ◽  
pp. 329-334
Author(s):  
D.J.H. Cockayne ◽  
D.R. McKenzie ◽  
W. McBride ◽  
C. Goringe ◽  
D. McCulloch
Keyword(s):  
Molecular Dynamics ◽  
Electron Diffraction ◽  
Diffraction Data ◽  
Amorphous Materials ◽  
Atomistic Modeling ◽  
Amorphous Structures

Abstract The technique of energy selected electron diffraction gives information about amorphous structures which can be used to characterize amorphous materials in terms of their structure. The diffraction data can be used to refine models obtained using molecular dynamics, resulting in physically reasonable models consistent with the diffraction data.

Characterization of Amorphous Materials by Electron Diffraction and Atomistic Modeling

2000 ◽  
Vol 6 (4) ◽  
pp. 329-334 ◽  
Author(s):  
D.J.H. Cockayne ◽  
D.R. McKenzie ◽  
W. McBride ◽  
C. Goringe ◽  
D. McCulloch
Keyword(s):  
Molecular Dynamics ◽  
Electron Diffraction ◽  
Diffraction Data ◽  
Amorphous Materials ◽  
Atomistic Modeling ◽  
Amorphous Structures

AbstractThe technique of energy selected electron diffraction gives information about amorphous structures which can be used to characterize amorphous materials in terms of their structure. The diffraction data can be used to refine models obtained using molecular dynamics, resulting in physically reasonable models consistent with the diffraction data.

scholarly journals Local structure analysis of amorphous materials by angstrom-beam electron diffraction

Microscopy ◽  
2020 ◽  
Author(s):  
Akihiko Hirata
Keyword(s):  
Electron Diffraction ◽  
Structure Analysis ◽  
Local Structure ◽  
Amorphous Materials ◽  
Rotational Symmetry ◽  
Diffraction Method ◽  
Beam Electron ◽  
Structure Information ◽  
Amorphous Structures ◽  
Global And Local

Abstract The structure analysis of amorphous materials still leaves much room for improvement. Owing to the lack of translational or rotational symmetry of amorphous materials, it is important to develop a different approach from that used for crystals for the structure analysis of amorphous materials. Here, the angstrom-beam electron diffraction method was used to obtain the local structure information of amorphous materials at a sub-nanometre scale. In addition, we discussed the relationship between the global and local diffraction intensities of amorphous structures, and verified the effectiveness of the proposed method through basic diffraction simulations. Finally, some applications of the proposed method to structural and functional amorphous materials are summarized.

On the Determination of Partial RDFs for Amorphous Materials

1993 ◽  
Vol 321 ◽  
Author(s):  
L. C. Qin ◽  
L. W. Hobbs
Keyword(s):  
Electron Diffraction ◽  
Diffraction Data ◽  
Amorphous Materials ◽  
Vitreous Silica ◽  
Scanning Transmission Electron Microscope ◽  
Distribution Functions ◽  
Electron Diffraction Data ◽  
X Ray ◽  
Transmission Electron ◽  
Scanning Transmission

ABSTRACTRadial distribution functions (RDFs) for vitreous silica (V-SiO2) have been obtained from energy-filtered electron diffraction data obtained in the HB5 scanning transmission electron Microscope. Results have been compared with those obtained from high-resolution neutron diffraction experiments, and are in good agreement within experimental errors. It was found to be impractical to obtain partial RDFs for this material from combined neutron, X-ray and electron diffraction data, because the similarities in characteristics of X-ray and electron scattering cause indeter-Minacies. A criterion equation has been given to determine feasibility.

scholarly journals SUePDF: a program to obtain quantitative pair distribution functions from electron diffraction data

2017 ◽  
Vol 50 (1) ◽  
pp. 304-312 ◽  
Author(s):  
Dung Trung Tran ◽  
Gunnar Svensson ◽  
Cheuk-Wai Tai
Keyword(s):  
Electron Diffraction ◽  
Electron Scattering ◽  
Diffraction Data ◽  
Amorphous Materials ◽  
Fourier Transforms ◽  
Distribution Functions ◽  
Electron Diffraction Data ◽  
Transmission Electron ◽  
Electron Microscopes ◽  
Pair Distribution Functions

SUePDFis a graphical user interface program written in MATLAB to achieve quantitative pair distribution functions (PDFs) from electron diffraction data. The program facilitates structural studies of amorphous materials and small nanoparticles using electron diffraction data from transmission electron microscopes. It is based on the physics of electron scattering as well as the total scattering methodology. A method of background modeling is introduced to treat the intensity tail of the direct beam, inelastic scattering and incoherent multiple scattering. Kinematical electron scattering intensity is scaled using the electron scattering factors. The PDFs obtained after Fourier transforms are normalized with respect to number density, nanoparticle form factor and the non-negativity of probability density.SUePDFis distributed as free software for academic users.

scholarly journals Quantitative Electron Diffraction Data of Amorphous Materials

2005 ◽  
Vol 60 (6) ◽  
pp. 459-468 ◽  
Author(s):  
Jürgen Ankele ◽  
Joachim Mayer ◽  
Peter Lamparter ◽  
Siegfried Steeb
Keyword(s):  
Electron Diffraction ◽  
Multiple Scattering ◽  
Diffraction Data ◽  
Amorphous Materials ◽  
Structural Model ◽  
Electron Diffraction Data ◽  
X Ray ◽  
A Value ◽  
Transmission Electron ◽  
Scattering Correction

A method has been developed to obtain quantitative electron diffraction data up to a value of Q = 20 Å−1 of the modulus of the scattering vector. The experiments were performed on a commercially available transmission electron microscope equipped with a so-called omega energy filter. An analytical multiple scattering correction was applied. The electron diffraction results obtained with amorphous germanium were compared with X-ray and neutron diffraction data and showed good agreement. For an amorphous Ni63Nb37 sample it was shown that it is possible to estimate the multiple scattering intensity without exact knowledge of the sample thickness. This technique was applied to derive the structure factor for electron diffraction of two precursor-derived amorphous Si-C-N ceramics (a-Si24C43N33 and a-Si40C24N36). The results are consistent with corresponding X-ray diffraction data and with an existing structural model for such ceramics.

scholarly journals Distinct signature of local tetrahedral ordering in the scattering function of covalent liquids and glasses

2019 ◽  
Vol 5 (3) ◽  
pp. eaav3194 ◽  
Author(s):  
Rui Shi ◽  
Hajime Tanaka
Keyword(s):  
Amorphous Materials ◽  
Covalent Bonding ◽  
Diffraction Peak ◽  
Wave Number ◽  
Direct Measure ◽  
Scattering Function ◽  
Tetrahedral Unit ◽  
Amorphous Structures ◽  
Extract Information

Tetrahedral amorphous materials such as SiO2, GeO2, Si, Ge, C, and chalcogenides are extremely important in nature and technology. It is known that covalent bonding favors local tetrahedral order in these materials. However, how to extract information on this structural order from the scattering function has remained elusive. By analyzing the structure of simulated SiO2 and experimental data of various tetrahedral materials, we show that the lowest wave number peak, known as the first sharp diffraction peak (FSDP), and a few higher wave number ones in the scattering functions come from the characteristic density waves of a single tetrahedral unit. FSDP is thus a direct measure of the tetrahedrality. This finding opens the door for long-awaited experimental access to the characterization of disordered amorphous structures.

AEM analysis of crystallization in Ti-based amorphous alloys

1983 ◽  
Vol 41 ◽  
pp. 270-271
Author(s):  
A.R. Pelton ◽  
A.F. Marshall ◽  
Y.S. Lee
Keyword(s):  
Magnetic Properties ◽  
Amorphous Alloys ◽  
Amorphous Materials ◽  
Isothermal Annealing ◽  
Amorphous Matrix ◽  
Nucleation And Growth ◽  
Current Interest ◽  
Amorphous Films ◽  
Electrical And Magnetic Properties

Amorphous materials are of current interest due to their desirable mechanical, electrical and magnetic properties. Furthermore, crystallizing amorphous alloys provides an avenue for discerning sequential and competitive phases thus allowing access to otherwise inaccessible crystalline structures. Previous studies have shown the benefits of using AEM to determine crystal structures and compositions of partially crystallized alloys. The present paper will discuss the AEM characterization of crystallized Cu-Ti and Ni-Ti amorphous films.Cu60Ti40: The amorphous alloy Cu60Ti40, when continuously heated, forms a simple intermediate, macrocrystalline phase which then transforms to the ordered, equilibrium Cu3Ti2 phase. However, contrary to what one would expect from kinetic considerations, isothermal annealing below the isochronal crystallization temperature results in direct nucleation and growth of Cu3Ti2 from the amorphous matrix.

Crystal Structure Determination of Glycerol-Containing Lipids from Electron Diffraction Data. Use of Analog Compounds Based upon Configurational Isomers of Cyclopentane-1, 2, 3-TRIOL

1977 ◽  
Vol 35 ◽  
pp. 24-25
Author(s):  
Douglas L. Dorset ◽  
Anthony J. Hancock
Keyword(s):  
Crystal Structure ◽  
Electron Diffraction ◽  
Diffraction Data ◽  
Structure Determination ◽  
Crystal Surface ◽  
Coherent Scattering ◽  
Crystal Structure Determination ◽  
Electron Diffraction Data ◽  
Polar Group ◽  
Axis Orientation

Lipids containing long polymethylene chains were among the first compounds subjected to electron diffraction structure analysis. It was only recently realized, however, that various distortions of thin lipid microcrystal plates, e.g. bends, polar group and methyl end plane disorders, etc. (1-3), restrict coherent scattering to the methylene subcell alone, particularly if undistorted molecular layers have well-defined end planes. Thus, ab initio crystal structure determination on a given single uncharacterized natural lipid using electron diffraction data can only hope to identify the subcell packing and the chain axis orientation with respect to the crystal surface. In lipids based on glycerol, for example, conformations of long chains and polar groups about the C-C bonds of this moiety still would remain unknown.One possible means of surmounting this difficulty is to investigate structural analogs of the material of interest in conjunction with the natural compound itself. Suitable analogs to the glycerol lipids are compounds based on the three configurational isomers of cyclopentane-1,2,3-triol shown in Fig. 1, in which three rotameric forms of the natural glycerol derivatives are fixed by the ring structure (4-7).

TEM studies of amorphization processes and amorphous structures

1988 ◽  
Vol 46 ◽  
pp. 448-449
Author(s):  
T. E. Mitchell ◽  
R. B. Schwarz
Keyword(s):  
Amorphous Materials ◽  
Fission Products ◽  
Rapid Quenching ◽  
Surface Films ◽  
List Type ◽  
Oxide Glasses ◽  
Crystalline Materials ◽  
Amorphous Structures ◽  
Amorphous Surface ◽  
Interfacial Films

Traditional oxide glasses occur naturally as obsidian and can be made easily by suitable cooling histories. In the past 30 years, a variety of techniques have been discovered which amorphize normally crystalline materials such as metals. These include [1-3]:Rapid quenching from the vapor phase.Rapid quenching from the liquid phase.Electrodeposition of certain alloys, e.g. Fe-P.Oxidation of crystals to produce amorphous surface oxide layers.Interdiffusion of two pure crystalline metals.Hydrogen-induced vitrification of an intermetal1ic.Mechanical alloying and ball-milling of intermetal lie compounds.Irradiation processes of all kinds using ions, electrons, neutrons, and fission products.We offer here some general comments on the use of TEM to study these materials and give some particular examples of such studies.Thin specimens can be prepared from bulk homogeneous materials in the usual way. Most often, however, amorphous materials are in the form of surface films or interfacial films with different chemistry from the substrates.

Multislice calculations for quasi-periodic and non-periodic objects

1990 ◽  
Vol 48 (4) ◽  
pp. 138-139
Author(s):  
R. Herrera ◽  
A. Gómez
Keyword(s):  
Electron Diffraction ◽  
Computer Simulations ◽  
Periodic Table ◽  
Amorphous Materials ◽  
Space Group ◽  
Essential Step ◽  
Shape Effects ◽  
Atomic Scattering ◽  
Diffraction Patterns ◽  
Periodic Continuation

Computer simulations of electron diffraction patterns and images are an essential step in the process of structure and/or defect elucidation. So far most programs are designed to deal specifically with crystals, requiring frequently the space group as imput parameter. In such programs the deviations from perfect periodicity are dealt with by means of “periodic continuation”.However, for many applications involving amorphous materials, quasiperiodic materials or simply crystals with defects (including finite shape effects) it is convenient to have an algorithm capable of handling non-periodicity. Our program “HeGo” is an implementation of the well known multislice equations in which no periodicity assumption is made whatsoever. The salient features of our implementation are: 1) We made Gaussian fits to the atomic scattering factors for electrons covering the whole periodic table and the ranges [0-2]Å−1 and [2-6]Å−1.

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