X-Ray Diffraction Studies of Structural Dimensionality in Carbon Fibers

1982 ◽  
Vol 20 ◽  
Author(s):  
James Stamatoff ◽  
Harris Goldberg ◽  
Ilmar Kalnin
Keyword(s):  
Carbon Fibers ◽  
Structural Transition ◽  
Three Dimensional ◽  
X Ray Diffraction ◽  
X Ray ◽  
Turbostratic Carbon ◽  
Structural Dimensionality ◽  
Diffraction Patterns ◽  
Increasing Temperature

ABSTRACTDiffraction patterns of carbon fibers have been recorded photographically using monochromatized MoKα radiation. <001> and <hk0> reflections are observed for fibers pyrolyzed at lower temperatures. The absence of <hkl> reflections suggests that the graphite planes are turbostratic. A three-dimensional structural transition is manifest in the appearance of <hkl> reflections. The results suggest that the degree of three dimensionality increases progressively through the sample as a function of increasing temperature of pyrolysis. There is no evidence for coexistence of three dimensional and tubostratic phases. It is further demonstrated that turbostratic carbon fibers may be intercalated to stage two with AsF5.

2D X-ray diffraction and molecular modelling of the crystalline structure of polyesters under uniaxial stress

2021 ◽  
pp. 096739112199822
Author(s):  
Ahmed I Abou-Kandil ◽  
Gerhard Goldbeck
Keyword(s):  
Crystalline Structure ◽  
Molecular Modelling ◽  
Three Dimensional ◽  
Uniaxial Stress ◽  
X Ray Diffraction ◽  
X Ray ◽  
Wide Range ◽  
Modelling Techniques ◽  
Diffraction Patterns

Studying the crystalline structure of uniaxially and biaxially drawn polyesters is of great importance due to their wide range of applications. In this study, we shed some light on the behaviour of PET and PEN under uniaxial stress using experimental and molecular modelling techniques. Comparing experiment with modelling provides insights into polymer crystallisation with extended chains. Experimental x-ray diffraction patterns are reproduced by means of models of chains sliding along the c-axis leading to some loss of three-dimensional order, i.e. moving away from the condition of perfect register of the fully extended chains in triclinic crystals of both PET and PEN. This will help us understand the mechanism of polymer crystallisation under uniaxial stress and the appearance of mesophases in some cases as discussed herein.

Ferromagnetic properties and Nanocrystallization behavior of Amorphous (Fe0.99Mo0.01)78Si9B13 Ribbons

2001 ◽  
Vol 674 ◽  
Author(s):  
Xiang-Cheng Sun ◽  
J. A. Toledo ◽  
S. Galindo ◽  
W. S. Sun
Keyword(s):  
Amorphous Phase ◽  
Magnetic Ordering ◽  
Metastable Phases ◽  
X Ray Diffraction ◽  
Ferromagnetic Properties ◽  
X Ray ◽  
Diffraction Patterns ◽  
Optimum Annealing Temperature ◽  
Increasing Temperature ◽  
Differential Scanning Calorimeters

ABSTRACTFerromagnetic properties and nanocrystallization process of soft ferromagnetic (Fe0.99Mo0.01)78Si9B13 ribbons are studied by transmission electron microscope (TEM), X-ray diffraction (XRD), Mössbauer spectroscopy (MS), differential scanning calorimeters (DSC) and magnetization measurements. The Curie and crystallization temperature are determined to be TC=665K and Tx = 750K, respectively. The Tx value is in well agreement with DSC measurement results. X-ray diffraction patterns had shown a good reconfirm of two metastable phases (Fe23B6, Fe3B) were formed under in-situ nanocrystallization process. Of which these metastable phases embedded in the amorphous matrix have a significant effect on magnetic ordering. The ultimate nanocrystalline phases of α-Fe (Mo, Si) and Fe2B at optimum annealing temperature had been observed respectively. It is notable that the magnetization of the amorphous phase decreases more rapidly with increasing temperature than those of nanocrystalline ferromagnetism, suggesting the presence of the distribution of exchange interaction in the amorphous phase or high metalloid contents.

Algorithms for the calculation of X-ray diffraction patterns from finite element data

2010 ◽  
Vol 43 (6) ◽  
pp. 1287-1299 ◽  
Author(s):  
E. Wintersberger ◽  
D. Kriegner ◽  
N. Hrauda ◽  
J. Stangl ◽  
G. Bauer
Keyword(s):  
Finite Element ◽  
Three Dimensional ◽  
Point Of View ◽  
X Ray Diffraction ◽  
Displacement Fields ◽  
X Ray ◽  
Si Substrates ◽  
Diffraction Patterns ◽  
Simulation Point ◽  
Ccd Detectors

A set of algorithms is presented for the calculation of X-ray diffraction patterns from strained nanostructures. Their development was triggered by novel developments in the recording of scattered intensity distributions as well as in simulation practice. The increasing use of two-dimensional CCD detectors in X-ray diffraction experiments, with which three-dimensional reciprocal-space maps can be recorded in a reasonably short time, requires efficient simulation programs to compute one-, two- and three-dimensional intensity distributions. From the simulation point of view, the finite element method (FEM) has become the standard tool for calculation of the strain and displacement fields in nanostructures. Therefore, X-ray diffraction simulation programs must be able to handle FEM data properly. The algorithms presented here make use of the deformation fields calculated on a mesh, which are directly imported into the calculation of diffraction patterns. To demonstrate the application of the developed algorithms, they were applied to several examples such as diffraction data from a dislocated quantum dot, from a periodic array of dislocations in a PbSe epilayer grown on a PbTe pseudosubstrate, and from ripple structures at the surface of SiGe layers deposited on miscut Si substrates.

Incorporating particle symmetry into orientation determination in single-particle imaging

2018 ◽  
Vol 74 (5) ◽  
pp. 512-517
Author(s):  
Miklós Tegze ◽  
Gábor Bortel
Keyword(s):  
Three Dimensional ◽  
Symmetric Case ◽  
X Ray Diffraction ◽  
X Ray ◽  
Coherent Diffraction Imaging ◽  
Diffraction Imaging ◽  
Diffraction Patterns ◽  
Particle Imaging ◽  
Single Particle Imaging ◽  
Orientation Determination

In coherent-diffraction-imaging experiments X-ray diffraction patterns of identical particles are recorded. The particles are injected into the X-ray free-electron laser (XFEL) beam in random orientations. If the particle has symmetry, finding the orientation of a pattern can be ambiguous. With some modifications, the correlation-maximization method can find the relative orientations of the diffraction patterns for the case of symmetric particles as well. After convergence, the correlation maps show the symmetry of the particle and can be used to determine the symmetry elements and their orientations. The C factor, slightly modified for the symmetric case, can indicate the consistency of the assembled three-dimensional intensity distribution.

scholarly journals Correlations between structure, microstructure, density and dielectric properties of the lead-free ferroelectrics Bi0.5(Na,K)0.5TiO3

2015 ◽  
Vol 05 (04) ◽  
pp. 1550028 ◽  
Author(s):  
K. Anjali ◽  
T. G. Ajithkumar ◽  
P. A. Joy
Keyword(s):  
Monoclinic Phase ◽  
Structural Transition ◽  
Lead Free ◽  
Linear Variation ◽  
X Ray Diffraction ◽  
X Ray ◽  
Close Relationship ◽  
Diffraction Patterns ◽  
Microstructure Density ◽  
Ferroelectric Oxides

Solid solutions of the lead-free ferroelectric oxides Bi[Formula: see text]Na[Formula: see text]TiO3 (BNT) and Bi[Formula: see text]K[Formula: see text]TiO3 (BKT), represented as ([Formula: see text])BNT–xBKT, are studied for very close compositions in the range [Formula: see text] to understand the correlation between the structure and the properties. Compositions are varied in steps of [Formula: see text] in the range [Formula: see text] and [Formula: see text] and [Formula: see text] in the range [Formula: see text], to precisely locate the structural transition as well as the morphotropic phase boundary (MPB) region and the compositional region of best performance. Rietveld refinement analysis of the powder X-ray diffraction patterns showed monoclinic phase up to x = 0.17 and a mixture of monoclinic and tetragonal phases for [Formula: see text]. Similarly, the density and the dielectric constant showed linear variation up to [Formula: see text] and a large increase above this composition, showing maximum values in the compositional range [Formula: see text], corresponding to the MPB region. Microstructural features also showed corresponding changes, indicating close relationship between the structure, microstructure and properties of the different compositions.

A complex pseudo-decagonal quasicrystal approximant, Al37(Co,Ni)15.5, solved by rotation electron diffraction

2014 ◽  
Vol 47 (1) ◽  
pp. 215-221 ◽  
Author(s):  
Devinder Singh ◽  
Yifeng Yun ◽  
Wei Wan ◽  
Benjamin Grushko ◽  
Xiaodong Zou ◽  
...  
Keyword(s):  
Electron Diffraction ◽  
Single Crystal ◽  
Diffraction Data ◽  
Three Dimensional ◽  
Basic Structure ◽  
Electron Diffraction Data ◽  
Dimensional Electron ◽  
X Ray Diffraction ◽  
X Ray ◽  
Diffraction Patterns

Electron diffraction is a complementary technique to single-crystal X-ray diffraction and powder X-ray diffraction for structure solution of unknown crystals. Crystals too small to be studied by single-crystal X-ray diffraction or too complex to be solved by powder X-ray diffraction can be studied by electron diffraction. The main drawbacks of electron diffraction have been the difficulties in collecting complete three-dimensional electron diffraction data by conventional electron diffraction methods and the very time-consuming data collection. In addition, the intensities of electron diffraction suffer from dynamical scattering. Recently, a new electron diffraction method, rotation electron diffraction (RED), was developed, which can overcome the drawbacks and reduce dynamical effects. A complete three-dimensional electron diffraction data set can be collected from a sub-micrometre-sized single crystal in less than 2 h. Here the RED method is applied forab initiostructure determination of an unknown complex intermetallic phase, the pseudo-decagonal (PD) quasicrystal approximant Al37.0(Co,Ni)15.5, denoted as PD2. RED shows that the crystal is F-centered, witha= 46.4,b= 64.6,c= 8.2 Å. However, as with other approximants in the PD series, the reflections with oddlindices are much weaker than those withleven, so it was decided to first solve the PD2 structure in the smaller, primitive unit cell. The basic structure of PD2 with unit-cell parametersa= 23.2,b= 32.3,c= 4.1 Å and space groupPnmmhas been solved in the present study. The structure withc= 8.2 Å will be taken up in the near future. The basic structure contains 55 unique atoms (17 Co/Ni and 38 Al) and is one of the most complex structures solved by electron diffraction. PD2 is built of characteristic 2 nm wheel clusters with fivefold rotational symmetry, which agrees with results from high-resolution electron microscopy images. Simulated electron diffraction patterns for the structure model are in good agreement with the experimental electron diffraction patterns obtained by RED.

Structural Transition of Trimethylamine Hydrate by Methane or Hydrogen Inclusion

2020 ◽  
Author(s):  
Minjun Cha
Keyword(s):  
Structural Transition ◽  
Guest Molecule ◽  
Clathrate Hydrate ◽  
Hydrogen Gas ◽  
Time Dependent ◽  
X Ray Diffraction ◽  
Guest Molecules ◽  
X Ray ◽  
Inclusion Process ◽  
Diffraction Patterns

&lt;p&gt;Recently, several alkylamine hydrates have been studied in an effort to reveal the structural transitions from semi- to &amp;#8216;canonical&amp;#8217; clathrate hydrate in the presence of secondary guest molecules. Trimethylamine (TMA) is known to form the semi-clathrate hydrate, and it has been reported that the structural transition of the TMA semi-clathrate hydrate may not occur in the presence of hydrogen gas as a secondary guest molecule. This paper reports the structural transition of trimethylamine(TMA) hydrate induced by the type of guest molecules. Powder X-ray diffraction patterns of (TMA + H&lt;sub&gt;2&lt;/sub&gt;) hydrates show the formation of hexagoanl P6/mmm hydrate, but those of (TMA + CH&lt;sub&gt;4&lt;/sub&gt;) hydrates indicate the formation of cubic Fd3m hydrate. Without gaseous guest molecule, the crystal structure of pure TMA hydrate is identified as hexagonal P6/mmm. Therefore, inclusion of gaseous methane in TMA hydrate can induce the structural transition from hexagonal to cubic hydrate or the formation of metastable cubic hydrate. To clearly reveal this possibility, we also check the time-dependent structural patterns of binary (TMA + CH&lt;sub&gt;4&lt;/sub&gt;) hydrates from 1 to 14 days, and the results show that the structural transition of TMA hydrate from hexagonal P6/mmm to cubic Fd3m hydrate structure can occur during the methane inclusion process.&lt;/p&gt;

Three-dimensional optical transforms

1961 ◽  
Vol 264 (1318) ◽  
pp. 339-354 ◽  
Keyword(s):  
Fourier Transforms ◽  
Three Dimensional ◽  
Polarized Light ◽  
Continuous Phase ◽  
Optical Diffraction ◽  
X Ray Diffraction ◽  
Circularly Polarized Light ◽  
X Ray ◽  
Half Wave ◽  
Diffraction Patterns

In recent years optical diffraction patterns have been used to assist in the solution of certain X-ray diffraction problems. The most useful technique—which is based partly on the properties of Fourier transforms and partly on optical experiments—is usually known as the optical-transform technique. It has, however, so far been confined to problems involving the projection of crystal structures on to a plane. The present work is aimed at extending the application to full three-dimensional structures. It is shown that this is most simply achieved by controlling the relative phases of beams of light; a method of phase control using circularly polarized light and half-wave plates of mica is described. The theory of the method, experimental details, and the demonstration of its validity are given. In order to gain experience in the use of three-dimensional optical transforms for solving X-ray diffraction problems a known structure has been examined, and the results of this work are included. Although this work has been primarily concerned with applications to X-ray diffraction, it is thought that the method of continuous phase changing, which is simple and linear, may find uses in other fields.

scholarly journals Femtosecond X-ray diffraction from two-dimensional protein crystals

IUCrJ ◽  
2014 ◽  
Vol 1 (2) ◽  
pp. 95-100 ◽  
Author(s):  
Matthias Frank ◽  
David B. Carlson ◽  
Mark S. Hunter ◽  
Garth J. Williams ◽  
Marc Messerschmidt ◽  
...  
Keyword(s):  
Three Dimensional ◽  
Bragg Diffraction ◽  
Protein Crystal ◽  
Protein Crystals ◽  
Two Dimensional ◽  
X Ray Diffraction ◽  
X Ray ◽  
Linac Coherent Light Source ◽  
Diffraction Patterns ◽  
Better Than

X-ray diffraction patterns from two-dimensional (2-D) protein crystals obtained using femtosecond X-ray pulses from an X-ray free-electron laser (XFEL) are presented. To date, it has not been possible to acquire transmission X-ray diffraction patterns from individual 2-D protein crystals due to radiation damage. However, the intense and ultrafast pulses generated by an XFEL permit a new method of collecting diffraction data before the sample is destroyed. Utilizing a diffract-before-destroy approach at the Linac Coherent Light Source, Bragg diffraction was acquired to better than 8.5 Å resolution for two different 2-D protein crystal samples each less than 10 nm thick and maintained at room temperature. These proof-of-principle results show promise for structural analysis of both soluble and membrane proteins arranged as 2-D crystals without requiring cryogenic conditions or the formation of three-dimensional crystals.

EFFECT OF Ni ON THE ELECTRICAL AND MICROSTRUCTURAL PROPERTIES OF NANOCRYSTALLITES Fe2O3/TiO2 SYSTEM

2006 ◽  
Vol 13 (04) ◽  
pp. 479-484 ◽  
Author(s):  
MAGED S. SOBHY
Keyword(s):  
Electrical Resistivity ◽  
Spinel Ferrite ◽  
Average Crystalline Size ◽  
X Ray Diffraction ◽  
X Ray ◽  
Average Value ◽  
Semiconductor Behavior ◽  
Ion Substitution ◽  
Diffraction Patterns ◽  
Increasing Temperature

Nominal compositions of Ni x Ti 1-x Fe 2 O 5-δ (x = 0, 0.2, 0.4, 0.6, 0.8 and 1) were prepared by a solid state reaction using stoichiometric amounts of Fe 2 O 3/ TiO 2 system and NiO as a dopant. The effects of small substitution of Ni ions on the electrical and structural properties were studied for the above system. The X-ray diffraction patterns revealed that the ferroelectric phase of iron titanate and the spinel ferrite phase of Ni -ferrite having a single phase at x = 0 and 1, respectively. The substitution of Ni ions increases the average value of lattice constant aav. Solid–solid interaction took place between the ternary oxides at 1200°C for 4 h yielding a new phase of NiTiO 3. The presence of the three phases was confirmed by X-ray diffraction technique. The resultant compositions have nanocrystallites with average crystalline size "D av " in the range 100–300 nm. The DC electrical resistivity ρ, Curie temperature TC and activation energies for electric conduction around TC region increase as Ni ion substitution increases. The ferrite samples have a semiconductor behavior where electrical resistivity ρ decreases on increasing temperature. The activation energy for electrical conduction was affected by both the ratio "ferroelectric/ferrite" and the position of the Curie temperatures in the compositions depending on the ( Ni , Ti ) to Fe ratio.

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