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Results for “crystallographic structure”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Analysis of impact toughness scatter in simulated coarse-grained HAZ of E550 grade offshore engineering steel from the aspect of crystallographic structure

Highlights: • Crystallographic structure evolution in CGHAZ caused by variation of prior austenite grain size was analyzed quantitatively. • Variant selection rules changed from CP (close-packed plane) to Bain grouping with decreasing of prior austenite grain size. • A possible correlation between impact toughness scatter and crystallographic structure was established. - Abstract: This study aims at providing a new insights into the impact toughness scatter from the aspect of crystallographic structure. It demonstrated that the large impact toughness scatter associated much to the microstructure diversity. The crystallographic structure with evident scatter will display obvious discrepancy. In this work, three groups of samples simulated coarse-grained heat affected zone (CGHAZ) of an offshore engineering steel were obtained at different cooling rates. The Charpy test results showed that the toughness decreases dramatically with the decrease of cooling rate. However, the largest scatter in impact toughness occurred in the sample with medium cooling rate (15 °C/s), which was attributed to the heterogeneity in crystallographic structures. The visualization of crystallographic features showed that the prior austenite grain size has a significant effect on bainitic variant selection, which governed the effective grain size and crack propagation mechanism. CP (close-packed plane) grouping of variants is more likely to take place in large austenite grain, indicating that the size of CP region is larger than Bain zone, and the crack is short and flexural. On the contrary, in smaller austenite grain, Bain grouping of variants that always forms low angle grain boundary and favors crack propagation dominates the transformation, and it will promote the crack to propagate through the entire Bain zone and then yield large long crack. However, these two cases can co-exist in the same sample at medium cooling rate, indicating that the cleavage fracture is controlled by the effective grain size (Bain-zone size) and the scatter in impact toughness is associated much to the proportion and relative location between fine and coarse Bain zones.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Investigation of the crystallographic structure and orientations of the Al2Ca phase in a Mg-Al-Ca-Mn alloy

Highlights: • Al{sub 2}Ca particle containing 180° rotation twin • Orientations transformation between [111] and the [114] • New crystallographic OR between Al{sub 2}Ca and Mg matrix - Abstract: Because of the second phases with high melting point, Mg-Al-Ca system alloys have better high temperature strength and creep resistance and attract much attention on the second phases. Crystallographic structure and orientations of the Al{sub 2}Ca(C15) phase had been investigated in the aged Mg-5.0 wt%Al-3.0 wt%Ca-0.5wt%Mn alloy. Several typical characteristics of Al{sub 2}Ca particles had been repeatedly observed. Firstly, Al{sub 2}Ca particles containing 180° rotation twin [101]{sub T} had been observed and analyzed by simulating the electron diffraction patterns. Then, Al{sub 2}Ca particle exhibiting different orientations in its different areas, with a transition area containing stacking faults, was observed. Atomic structure was simulated and analyzed to better understand this transition. By transmission electron microscope analyses and calculations based on crystallographic knowledge, a new crystallographic orientation relationship between Al{sub 2}Ca phase and the magnesium matrix was identified as: [1-210]α//[110]{sub C15}, (0001)α//(001){sub C15}, (10-10)α//(-110){sub C15}. Stereographic projections of this orientation relationship, together with the reported one ([-1100]{sub α}//[-110]{sub C15}, (0001){sub α}//(111){sub C15}), were calculated and analyzed. Along with the orientation relationships in FCC/HCP, discussions had been carried out about their relationships.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Crystallographic structure of wild-type SARS-CoV-2 main protease acyl-enzyme intermediate with physiological C-terminal autoprocessing site

Abstract Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2), the pathogen that causes the disease COVID-19, produces replicase polyproteins 1a and 1ab that contain, respectively, 11 or 16 nonstructural proteins (nsp). Nsp5 is the main protease (M pro ) responsible for cleavage at eleven positions along these polyproteins, including at its own N- and C-terminal boundaries, representing essential processing events for subsequent viral assembly and maturation. We have determined X-ray crystallographic structures of this cysteine protease in its wild-type free active site state at 1.8 Å resolution, in its acyl-enzyme intermediate state with the native C-terminal autocleavage sequence at 1.95 Å resolution and in its product bound state at 2.0 Å resolution by employing an active site mutation (C145A). We characterize the stereochemical features of the acyl-enzyme intermediate including critical hydrogen bonding distances underlying catalysis in the Cys/His dyad and oxyanion hole. We also identify a highly ordered water molecule in a position compatible for a role as the deacylating nucleophile in the catalytic mechanism and characterize the binding groove conformational changes and dimerization interface that occur upon formation of the acyl-enzyme. Collectively, these crystallographic snapshots provide valuable mechanistic and structural insights for future antiviral therapeutic development including revised molecular docking strategies based on M pro inhibition.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2016

Crystallographic Structure of Truncated CCL21 and the Putative Sulfotyrosine-Binding Site

CCL21 chemokine binds the G protein-coupled receptor CCR7, aiding not only in immune response but also in cancer metastasis. Compared with other chemokines, CCL21 has a unique extended unstructured C-terminus that is truncated in some naturally occurring variants. We have determined the X-ray crystallographic structure of a truncated CCL21 (residues 1–79) lacking the extended C-terminus and identified, via two-dimensional nuclear magnetic resonance (NMR), a putative sulfotyrosine-binding site that may recognize such post-translationally modified tyrosine residues on the receptor. Compared to the previously determined NMR structure of full-length CCL21, the crystal structure presents new druggable binding hot spots resulting from an alternative N-loop conformation. In addition, whereas the previous NMR structure did not provide any structural information after residue 70, the C-terminus of the truncated CCL21, ordered up to Ala77 in our crystal structure, is placed near the N-loop and sulfotyrosine-binding site, indicating that the extended C-terminus of full-length CCL21 can interact with this important region for receptor binding. These observations suggest a potential origin for the autoinhibition of CCL21 activity that was recently described. In conclusion, the new crystal structure and binding hot spot analysis have important implications for the function of the CCL21 C-terminus and drug discovery.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Evolution of Crystallographic Structure of M{sub 23}C{sub 6} Carbide Under Thermal Aging of P91 Steel

The structural changes of P91 steel after different heat treatment and M{sub 23}C{sub 6} lattice expansion are well described by JMA kinetics law; however, the role of molybdenum on the M{sub 23}C{sub 6} lattice expansion is not clearly revealed. The aim of the present work is to investigate the solubility of molybdenum in M{sub 23}C{sub 6} lattice when iron or chromium atoms are replaced by molybdenum and to examine the effect of crystallographic structure changes on the mechanical properties of thermal aged P91 steel. Rietveld analysis of electrochemically extracted residues from the as-received and thermally aged at 600, 650 and 700 °C steel revealed that it is possible to measure and evaluate quantitatively the fraction of 8c crystallographic site occupation by molybdenum atoms of the M{sub 23}C{sub 6} lattice. It was shown that the value of the site occupation factor plotted in natural logarithmic scale increases linearly and obeys Johnson–Mehl–Avrami kinetic law, giving Avrami exponent n{sub avg} = 0.3356 and activation energy E = 272 kJ/mol. Hardness measurements of the aged samples indicate that the deterioration of properties is closely coherent to the growth of crystallite size.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Characterization of Crystallographic Structures Using Bragg-Edge Neutron Imaging at the Spallation Neutron Source

Over the past decade, wavelength-dependent neutron radiography, also known as Bragg-edge imaging, has been employed as a non-destructive bulk characterization method due to its sensitivity to coherent elastic neutron scattering that is associated with crystalline structures. Several analysis approaches have been developed to quantitatively determine crystalline orientation, lattice strain, and phase distribution. In this study, we report a systematic investigation of the crystal structures of metallic materials (such as selected textureless powder samples and additively manufactured (AM) Inconel 718 samples), using Bragg-edge imaging at the Oak Ridge National Laboratory (ORNL) Spallation Neutron Source (SNS). Firstly, we have implemented a phenomenological Gaussian-based fitting in a Python-based computer called iBeatles. Secondly, we have developed a model-based approach to analyze Bragg-edge transmission spectra, which allows quantitative determination of the crystallographic attributes. Moreover, neutron diffraction measurements were carried out to validate the Bragg-edge analytical methods. These results demonstrate that the microstructural complexity (in this case, texture) plays a key role in determining the crystallographic parameters (lattice constant or interplanar spacing), which implies that the Bragg-edge image analysis methods must be carefully selected based on the material structures.

47 OTHER INSTRUMENTATION↗
DOE OSTI2021

IMS Rapid Response FY21 Summary Report for: Integrating Patterned Probes with Four-Dimensional Scanning Transmission Electron Microscopy for Unrivaled Crystallographic Structure Determination in Nanomaterials

The initial goal of our 4-dimensional scanning transmission electron microscopy (4D-STEM)-based project was to develop strain resolution two orders of magnitude better than what is now currently possible with electron-based scattering techniques, all while collecting scattering information from 7 different tilt axes at one time [multi-beam electron diffraction (MBED)1 ] through the development of a new electron probe-forming aperture with non-circular features (patterned probes 2 ). We set out to accomplish this through a collaboration with Drs. Colin Ophus and Ben Savitsky at Lawrence Berkeley Laboratory (they are the world-leading experts in developing the complex computational codes required to perform orientation analysis and quantitative strain mapping on our 4D-STEM data sets. We are motivated to invest in this area as it will be the only technique sensitive enough to perform three- dimensional automated crystallographic orientation mapping (ACOM) and strain mapping for materials exposed to external stimulus (a focus of our larger efforts).

36 MATERIALS SCIENCE↗
DOE OSTI2019

Crystallographic structure and molecular dynamics simulations of the major endoglucanase from Xanthomonas campestris pv. campestris shed light on its oligosaccharide products release pattern

Cellulases are critical enzymatic components for the transformation of plant biomass into fuels, renewable materials and green chemicals. In this work, we determined the crystal structure, pattern of hydrolysis products release, and conducted molecular dynamics simulations of the major endoglucanase from the Xanthomonas campestris pv. campestris (XccCel5A). XccCel5A has a TIM barrel fold with the catalytic site centrally placed in a binding groove surrounded by aromatic side chains. Molecular dynamics simulations show that productive position of the substrate is secured by a network of hydrogen bonds in the four main subsites, which differ in details from homologous structures. Capillary zone electrophoresis and computational studies reveal XccCel5A can act both as endoglucanase and licheninase, but there are preferable arrangements of substrate regarding β-1,3 and β-1,4 bonds within the binding cleft which are related to the enzymatic efficiency.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Crystallographic structure and crystal field parameters in the [An IV (DPA) 3 ] 2- series, An = Th, U, Np, Pu

The [An IV (DPA) 3 ] 2- series with An = Th, U, Np, Pu has been synthesized and characterized using SC-XRD and vibrational spectroscopy. First principles calculations were performed, the total electron density is analyzed using the Quantum Theory of Atoms in Molecules. Crystal field parameters and strength parameters are deduced following a previous work on the Ln III analog series e.g. [J. Jung et al., Chem. – Eur. J., 2019, 25, 15112]. The trends in the parameters along the series are compared to the Ln III complexes. They evidence larger covalent interactions and larger J mixing.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Vibrational modes and crystallographic structure of Cd 3 As 2 and (Cd 1-x Zn x ) 3 As 2 epilayers

Low-temperature Raman scattering is used to study the crystal structure of molecular-beam epitaxially grown layers of the Dirac semimetal Cd 3 As 2 and its related alloy (Cd 1-x Zn x ) 3 As 2 . The combination of narrow-linewidth spectra, multiple growth directions and full polarization analysis allows improved accuracy in identifying the irreducible representation of over 57 Raman-active vibrations. Several disagreements with previous identifications are found. Structurally, the results agree with the centrosymmetric I41/acd space group of bulk-grown Cd 3 As 2 and are clearly distinct from the Raman spectra of nanoscale platelets and wires. Three-fold twinning is seen in (112) Cd 3 As 2 grown on (111) zincblende substrates corresponding to the three possible tetragonal orientations. In dilute (Cd 1-x Zn x ) 3 As 2 , phonons have a frequency and scattering amplitude dependence on Zn concentration that is continuous with Cd 3 As 2 but at least one frequency is absent at the alloy endpoint, preventing a simple one-mode description of the alloy phonon.

36 MATERIALS SCIENCE↗