scholarly journals PolyProc: A Modular Processing Pipeline for X-ray Diffraction Tomography

2019 ◽  
Vol 8 (3) ◽  
pp. 388-399 ◽  
Author(s):  
Jiwoong Kang ◽  
Ning Lu ◽  
Issac Loo ◽  
Nancy Senabulya ◽  
Ashwin J. Shahani
Keyword(s):  
Three Dimensional ◽  
Valuable Insight ◽  
Diffraction Tomography ◽  
Computationally Efficient ◽  
X Ray Diffraction ◽  
Orientation Data ◽  
Bulk Specimen ◽  
X Ray ◽  
Data Alignment ◽  
And Performance

Abstract Direct imaging of three-dimensional microstructure via X-ray diffraction-based techniques gives valuable insight into the crystallographic features that influence materials properties and performance. For instance, X-ray diffraction tomography provides information on grain orientation, position, size, and shape in a bulk specimen. As such techniques become more accessible to researchers, demands are placed on processing the datasets that are inherently “noisy,” multi-dimensional, and multimodal. To fulfill this need, we have developed a one-of-a-kind function package, PolyProc, that is compatible with a range of data shapes, from planar sections to time-evolving and three-dimensional orientation data. Our package comprises functions to import, filter, analyze, and visualize the reconstructed grain maps. To accelerate the computations in our pipeline, we harness computationally efficient approaches: for instance, data alignment is done via genetic optimization; grain tracking through the Hungarian method; and feature-to-feature correlation through k-nearest neighbors algorithm. As a proof-of-concept, we test our approach in characterizing the grain texture, topology, and evolution in a polycrystalline Al–Cu alloy undergoing coarsening.

High Resolution Synchrotron X-Ray Diffraction Tomography Of Large-Grained Samples

1996 ◽  
Vol 437 ◽  
Author(s):  
D.P. Piotrowski ◽  
S.R. Stock ◽  
A. Guvenilir ◽  
J.D. Haase ◽  
Z.U. Rek
Keyword(s):  
Spatial Distribution ◽  
High Resolution ◽  
Three Dimensional ◽  
Polycrystalline Materials ◽  
Diffraction Tomography ◽  
Two Dimensional ◽  
X Ray Diffraction ◽  
Image Storage ◽  
X Ray ◽  
Dimensional Distribution

AbstractIn order to understand the macroscopic response of polycrystalline structural materials to loading, it is frequently essential to know the spatial distribution of strain as well as the variation of micro-texture on the scale of 100 μm. The methods must be nondestructive, however, if the three-dimensional evolution of strain is to be studied. This paper describes an approach to high resolution synchrotron x-ray diffraction tomography of polycrystalline materials. Results from model samples of randomly-packed, millimeter-sized pieces of Si wafers and of similarly sized single-crystal Al blocks have been obtained which indicate that polychromatic beams collimated to 30 μm diameter can be used to determine the depth of diffracting volume elements within ± 70 μm. The variation in the two-dimensional distribution of diffracted intensity with changing sample to detector separation is recorded on image storage plates and used to infer the depth of diffracting volume elements.

scholarly journals Maximum a posteriori estimation of crystallographic phases in X-ray diffraction tomography

2015 ◽  
Vol 373 (2043) ◽  
pp. 20140392 ◽  
Author(s):  
Doĝa Gürsoy ◽  
Tekin Biçer ◽  
Jonathan D. Almer ◽  
Raj Kettimuthu ◽  
Stuart R. Stock ◽  
...  
Keyword(s):  
National Laboratory ◽  
Spinous Process ◽  
Argonne National Laboratory ◽  
Three Dimensional ◽  
Polycrystalline Materials ◽  
Reconstruction Method ◽  
Diffraction Tomography ◽  
A Posteriori ◽  
X Ray Diffraction ◽  
X Ray

A maximum a posteriori approach is proposed for X-ray diffraction tomography for reconstructing three-dimensional spatial distribution of crystallographic phases and orientations of polycrystalline materials. The approach maximizes the a posteriori density which includes a Poisson log-likelihood and an a priori term that reinforces expected solution properties such as smoothness or local continuity. The reconstruction method is validated with experimental data acquired from a section of the spinous process of a porcine vertebra collected at the 1-ID-C beamline of the Advanced Photon Source, at Argonne National Laboratory. The reconstruction results show significant improvement in the reduction of aliasing and streaking artefacts, and improved robustness to noise and undersampling compared to conventional analytical inversion approaches. The approach has the potential to reduce data acquisition times, and significantly improve beamtime efficiency.

High Resolution Synchrotron X-Ray Diffraction Tomography of Polycrystalline Samples

1994 ◽  
Vol 375 ◽  
Author(s):  
S. R. Stock ◽  
A. Guvenilir ◽  
D. P. Piotrowski ◽  
Z. U. Rek
Keyword(s):  
Spatial Distribution ◽  
High Resolution ◽  
Three Dimensional ◽  
Compact Tension ◽  
Polycrystalline Materials ◽  
Diffraction Tomography ◽  
X Ray Diffraction ◽  
Image Storage ◽  
X Ray ◽  
Nondestructive Measurements

AbstractThe macroscopic response of polycrystalline materials to loading depends on both the spatial distribution of strain and the variation of microtexture on the scale of 100 μm. Nondestructive measurements are needed if the three-dimensional evolution of strain is to be studied. This paper describes approaches for high resolution synchrotron polychromatic x-ray diffraction tomography of polycrystalline materials. Preliminary experiments are reported on partially cracked compact tension samples of Al-Li 2090 and on model samples of randomly-packed, millimeter-sized pieces of Si wafers. Polychromatic beams collimated to 100 μm diameter have been used, and the distribution of diffracted intensity has been collected on high resolution x-ray film as well as on image storage plates. The depths of diffracting volume elements are determined from the changes in the spatial distribution of diffracted intensity with varying sample to detector separation.

Hard X-ray diffraction scanning tomography with sub-micrometre spatial resolution: application to an annealed γ-U0.85Mo0.15particle

2011 ◽  
Vol 44 (5) ◽  
pp. 1111-1119 ◽  
Author(s):  
Hervé Palancher ◽  
Rémi Tucoulou ◽  
Pierre Bleuet ◽  
Anne Bonnin ◽  
Eléonore Welcomme ◽  
...  
Keyword(s):  
Spatial Resolution ◽  
Structural Information ◽  
Three Dimensional ◽  
Real Space ◽  
Protective Role ◽  
Diffraction Tomography ◽  
X Ray Diffraction ◽  
X Ray ◽  
Thermally Activated

It is demonstrated that scanning X-ray diffraction tomography of heterogeneous and polycrystalline samples can provide real-space semi-quantitative three-dimensional structural information at a submicrometre spatial resolution. The capabilities of this technique are illustrated by the study of a slice of a spherical particle consisting of a UMo core (about 37 µm in diameter) surrounded by a UMoAl shell (5 µm thick). The technique allows precise characterization of the embedded UMo/UMoAl interface where the phases α-U (in the core), UAl2and U6Mo4Al43(in the shell) are found. Moreover, an unexpected phase (UC) is detected at a trace level. It is shown that the thickness of the UMoAl shell is locally anticorrelated with the amount of UC, suggesting that this phase plays a protective role in inhibiting thermally activated Al diffusion in UMo.

Ribosome Structural Organization

1974 ◽  
Vol 32 ◽  
pp. 332-333
Author(s):  
James A. Lake
Keyword(s):  
Ribosomal Proteins ◽  
Structural Organization ◽  
Three Dimensional ◽  
Small Subunit ◽  
Structural Studies ◽  
X Ray Diffraction ◽  
Specific Antibodies ◽  
X Ray ◽  
E Coli ◽  
Complete Sequences

The understanding of ribosome structure has advanced considerably in the last several years. Biochemists have characterized the constituent proteins and rRNA's of ribosomes. Complete sequences have been determined for some ribosomal proteins and specific antibodies have been prepared against all E. coli small subunit proteins. In addition, a number of naturally occuring systems of three dimensional ribosome crystals which are suitable for structural studies have been observed in eukaryotes. Although the crystals are, in general, too small for X-ray diffraction, their size is ideal for electron microscopy.

Development of a novel apparatus for experiments in soft X-ray diffraction imaging and diffraction tomography

2003 ◽  
Vol 104 ◽  
pp. 27-30 ◽  
Author(s):  
T. Beetz ◽  
C. Jacobsen ◽  
C.-C. Kao ◽  
J. Kirz ◽  
O. Mentes ◽  
...  
Keyword(s):  
Diffraction Tomography ◽  
X Ray Diffraction ◽  
X Ray ◽  
Diffraction Imaging

scholarly journals An investigation of polyhedral deformation in two mixed-metal diarsenates: SrZnAs2O7and BaCuAs2O7

2015 ◽  
Vol 71 (4) ◽  
pp. 330-337 ◽  
Author(s):  
Sabina Kovač ◽  
Ljiljana Karanović ◽  
Tamara Đorđević
Keyword(s):  
Crystal Structure ◽  
Single Crystal ◽  
General Formula ◽  
Three Dimensional ◽  
X Ray Diffraction ◽  
Hydrothermal Conditions ◽  
X Ray ◽  
Open Framework ◽  
Geometrical Characteristics ◽  
Barium Copper

Two isostructural diarsenates, SrZnAs2O7(strontium zinc diarsenate), (I), and BaCuAs2O7[barium copper(II) diarsenate], (II), have been synthesized under hydrothermal conditions and characterized by single-crystal X-ray diffraction. The three-dimensional open-framework crystal structure consists of corner-sharingM2O5(M2 = Zn or Cu) square pyramids and diarsenate (As2O7) groups. Each As2O7group shares its five corners with five differentM2O5square pyramids. The resulting framework delimits two types of tunnels aligned parallel to the [010] and [100] directions where the large divalent nine-coordinatedM1 (M1 = Sr or Ba) cations are located. The geometrical characteristics of theM1O9,M2O5and As2O7groups of known isostructural diarsenates, adopting the general formulaM1IIM2IIAs2O7(M1II= Sr, Ba, Pb;M2II= Mg, Co, Cu, Zn) and crystallizing in the space groupP21/n, are presented and discussed.

scholarly journals Mapping the coke formation within a zeolite catalyst extrudate in space and time by operando computed X-ray diffraction tomography

2021 ◽  
Author(s):  
David S. Wragg ◽  
Georgios N. Kalantzopoulos ◽  
Dimitrios K. Pappas ◽  
Irene Pinilla-Herrero ◽  
Daniel Rojo-Gama ◽  
...  
Keyword(s):  
Zeolite Catalyst ◽  
Coke Formation ◽  
Diffraction Tomography ◽  
X Ray Diffraction ◽  
X Ray ◽  
Space And Time

A new model for packing of type-I collagen molecules in the native fibril

1981 ◽  
Vol 1 (10) ◽  
pp. 801-810 ◽  
Author(s):  
Karl A. Piez ◽  
Benes L. Trus
Keyword(s):  
Type I Collagen ◽  
Hexagonal Lattice ◽  
Three Dimensional ◽  
Equatorial Region ◽  
Type I ◽  
X Ray Diffraction ◽  
X Ray ◽  
Left Handed ◽  
Crystal Model ◽  
Collagen Molecules

A specific fibril model is presented consisting of bundles of five-stranded microfibrils, which are usually disordered (except axially) but under lateral compression become ordered. The features are as follows (where D = 234 residues or 67 nm): (1) D-staggered collagen molecules 4.5 D long in the helical microfibril have a left-handed supercoil with a pitch of 400–700 residues, but microfibrils need not have helical symmetry. (2) Straight-tilted 0.5-D overlap regions on a near-hexagonal lattice contribute the discrete x-ray diffraction reflections arising from lateral order, while the gap regions remain disordered. (3) The overlap regions are equivalent, but are crystallographically distinguished by systematic displacements from the near-hexagonal lattice. (4) The unit cell is the same as in a recently proposed three-dimensional crystal model, and calculated intensities in the equatorial region of the x-ray diffraction pattern agree with observed values.

scholarly journals Acemetacin cocrystals and salts: structure solution from powder X-ray data and form selection of the piperazine salt

IUCrJ ◽  
2014 ◽  
Vol 1 (2) ◽  
pp. 136-150 ◽  
Author(s):  
Palash Sanphui ◽  
Geetha Bolla ◽  
Ashwini Nangia ◽  
Vladimir Chernyshev
Keyword(s):  
Hydrogen Bonds ◽  
Dissolution Rate ◽  
Aqueous Medium ◽  
Acid Amide ◽  
Three Dimensional ◽  
X Ray Diffraction ◽  
Reference Drug ◽  
X Ray ◽  
Time Period ◽  
Solid Form

Acemetacin (ACM) is a non-steroidal anti-inflammatory drug (NSAID), which causes reduced gastric damage compared with indomethacin. However, acemetacin has a tendency to form a less soluble hydrate in the aqueous medium. We noted difficulties in the preparation of cocrystals and salts of acemetacin by mechanochemical methods, because this drug tends to form a hydrate during any kind of solution-based processing. With the objective to discover a solid form of acemetacin that is stable in the aqueous medium, binary adducts were prepared by the melt method to avoid hydration. The coformers/salt formers reported are pyridine carboxamides [nicotinamide (NAM), isonicotinamide (INA), and picolinamide (PAM)], caprolactam (CPR),p-aminobenzoic acid (PABA), and piperazine (PPZ). The structures of an ACM–INA cocrystal and a binary adduct ACM–PABA were solved using single-crystal X-ray diffraction. Other ACM cocrystals, ACM–PAM and ACM–CPR, and the piperazine salt ACM–PPZ were solved from high-resolution powder X-ray diffraction data. The ACM–INA cocrystal is sustained by the acid...pyridine heterosynthon and N—H...O catemer hydrogen bonds involving the amide group. The acid...amide heterosynthon is present in the ACM–PAM cocrystal, while ACM–CPR contains carboxamide dimers of caprolactam along with acid–carbonyl (ACM) hydrogen bonds. The cocrystals ACM–INA, ACM–PAM and ACM–CPR are three-dimensional isostructural. The carboxyl...carboxyl synthon in ACM–PABA posed difficulty in assigning the position of the H atom, which may indicate proton disorder. In terms of stability, the salts were found to be relatively stable in pH 7 buffer medium over 24 h, but the cocrystals dissociated to give ACM hydrate during the same time period. The ACM–PPZ salt and ACM–nicotinamide cocrystal dissolve five times faster than the stable hydrate form, whereas the ACM–PABA adduct has 2.5 times faster dissolution rate. The pharmaceutically acceptable piperazine salt of acemetacin exhibits superior stability, faster dissolution rate and is able to overcome the hydration tendency of the reference drug.

Sign in / Sign up

Export Citation Format

Share Document