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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 253 records · Page 14
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Magnetic phase diagram of the quantum spin chain compound SrCo 2 V 2 O 8 : a single-crystal neutron diffraction study

We explore magnetic order in the quantum spin chain compound SrCo 2 V 2 O 8 up to 14.9 T and down to 50 mK, using single-crystal neutron diffraction. Upon cooling in zero-field, commensurate antiferromagnetic (C-AFM) order with modulation vector ${{\boldsymbol{k}}}_{{\rm{C}}}$ = (0, 0, 1) develops below T N ≃ 5.0 K. Applying an external magnetic field (H∥c axis) destabilizes this C-AFM order, leading to an order-disorder transition between T N and ~1.5 K. Below 1.5 K, a commensurate to incommensurate (IC-AFM) transition occurs at 3.9 T, above which the magnetic reflections can be indexed by ${{\boldsymbol{k}}}_{{\rm{IC}}}$ = (0, 0, 1 ± δl). The incommensurability δl scales monotonically with H until the IC-AFM order disappears around 7.0 T. Magnetic reflections modulated by ${{\boldsymbol{k}}}_{{\rm{C}}}$ emerge again at higher fields. While the characters of the C-AFM, IC-AFM and the emergent AFM order in SrCo 2 V 2 O 8 appear to fit the descriptions of the Néel, longitudinal spin density wave and transverse AFM order observed in the related compound BaCo 2 V 2 O 8 , our results also reveal several unique signatures that are not present in the latter, highlighting the inadequacy of mean-field theory in addressing the complex magnetic order in systems of this class.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Correlating work hardening with co-activation of stacking fault strengthening and transformation in a high entropy alloy using in-situ neutron diffraction

Transformation induced plasticity (TRIP) leads to enhancements in ductility in low stacking fault energy (SFE) alloys, however to achieve an unconventional increase in strength simultaneously, there must be barriers to dislocation motion. While stacking faults (SFs) contribute to strengthening by impeding dislocation motion, the contribution of SF strengthening to work hardening during deformation is not well understood; as compared to dislocation slip, twinning induced plasticity (TWIP) and TRIP. Thus, we used in-situ neutron diffraction to correlate SF strengthening to work hardening behavior in a low SFE Fe 40 Mn 20 Cr 15 Co 20 Si 5 (at%) high entropy alloy, SFE ~ 6.31 mJ m –2 . Cooperative activation of multiple mechanisms was indicated by increases in SF strengthening and γ-f.c.c. → ε-h.c.p. transformation leading to a simultaneous increase in strength and ductility. The present study demonstrates the application of in-situ, neutron or X-ray, diffraction techniques to correlating SF strengthening to work hardening.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Chapter Twelve - Proton transfer and drug binding details revealed in neutron diffraction studies of wild-type and drug resistant HIV-1 protease

HIV-1 protease is an essential therapeutic target for the design and development of antiviral inhibitors to treat AIDS. We used room temperature neutron crystallography to accurately determine hydrogen atom positions in several protease complexes with clinical drugs, amprenavir and darunavir. Hydrogen bonding interactions were carefully mapped to provide an unprecedented picture of drug binding to the protease target. We demonstrate that hydrogen atom positions within the enzyme catalytic site can be altered by introducing drug resistant mutations and by protonating surface residues that trigger proton transfer reactions between the catalytic Asp residues and the hydroxyl group of darunavir. When protein perdeuteration is not feasible, we validate the use of initial H/D exchange with unfolded protein and partial deuteration in pure D2O with hydrogenous glycerol to maximize deuterium incorporation into the protein, with no detrimental effects on the growth of quality crystals suitable for neutron diffraction experiments.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2016

Perdeuteration, crystallization, data collection and comparison of five neutron diffraction data sets of complexes of human galectin-3C

Galectin-3 is an important protein in molecular signalling events involving carbohydrate recognition, and an understanding of the hydrogen-bonding patterns in the carbohydrate-binding site of its C-terminal domain (galectin-3C) is important for the development of new potent inhibitors. The authors are studying these patterns using neutron crystallography. Here, the production of perdeuterated human galectin-3C and successive improvement in crystal size by the development of a crystal-growth protocol involving feeding of the crystallization drops are described. The larger crystals resulted in improved data quality and reduced data-collection times. Furthermore, protocols for complete removal of the lactose that is necessary for the production of large crystals of apo galectin-3C suitable for neutron diffraction are described. Five data sets have been collected at three different neutron sources from galectin-3C crystals of various volumes. It was possible to merge two of these to generate an almost complete neutron data set for the galectin-3C–lactose complex. As a result, these data sets provide insights into the crystal volumes and data-collection times necessary for the same system at sources with different technologies and data-collection strategies, and these insights are applicable to other systems.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2013

A neutron diffraction study and mode analysis of compounds of the system La{sub 1−x}Sr{sub x}FeO{sub 3−x}F{sub x} (x=1, 0.8, 0.5, 0.2) and an investigation of their magnetic properties

We report here a detailed study of the system La{sub 1−x}Sr{sub x}FeO{sub 3−x}F{sub x}, by neutron powder diffraction- and magnetic-measurements. All the compounds are robust antiferromagnetics with ordering temperatures well above room temperature. Magnetic moments are shown to align parallel to the c-axis. FC-ZFC measurements indicate a small canting of the magnetic moments, resulting in a ferromagnetic component with a maximum for La{sub 0.5}Sr{sub 0.5}FeO{sub 2.5}F{sub 0.5}. We show that the system exhibits a composition-driven transition from a phase, for low fluorination levels (x≤0.5), with Pnma symmetry and the usual system of octahedral tiltings, to a phase with space group Imma for higher fluorine contents, where a correlated distortion of the oxygen octahedra plays a significant role. The consistency of the structural models, with respect to the expected continuity of the amplitudes of the different distortion modes and the invariance of their internal form, was monitored through the symmetry mode decomposition of the structures. - Graphical abstract: The crystal and magnetic structure of La{sub 0.5}Sr{sub 0.5}FeO{sub 2.5}F{sub 0.5}. Display Omitted - Highlights: • The compounds La{sub 1−x}Sr{sub x}FeO{sub 3−x}F{sub x} (x=1, 0.8, 0.5, 0.2) were studied by neutron diffraction. • A mode analysis shows lower symmetry for Sr rich compounds than previously reported. • SrFeO{sub 2}F crystallizes in the orthorhombic space group Imma. • Magnetic moments resulting from canting depend on metric distortion. • The magnetic structure was determined for La{sub 0.5}Sr{sub 0.5}FeO{sub 2.5}F{sub 0.5}.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Operando single crystal neutron diffraction reveals insight into the field response mechanisms in the hydrogen-bonded KH 2 PO 4 ferroelectric

The mechanism that facilitates polarization reorientation in KH 2 PO 4 (KDP) was investigated using operando single-crystal neutron diffraction. Diffraction data were measured from a KDP single crystal during the application of alternating electric fields and were then binned into 40 increments to enable field-dependent single-crystal structure refinements. The field-dependent structures are compared with an as-grown crystal to determine how the lattice and atomic sites evolve in response to the applied electric fields. These analyses provide evidence that the reorientation of the macroscopic polarization is facilitated through a cooperative change in hydrogen bonding, which results in the reversal of the spontaneous dipole. In addition, a decrease in secondary extinction near the coercive field indicates that the inversion of the macroscopic polarization is achieved through the nucleation and subsequent growth of new domains.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Neutron Diffraction Residual Stress Characterization of Large-Scale Components by WA-DED

Two large scale 316L stainless steel cylindrical shells were fabricated by wire arc directed energy deposition (WA DED). Residual stresses were measured by neutron diffraction, and the microstructure and mechanical properties of the printed material were characterized. Longitudinal and transverse residual stresses were compressive at the inner diameter, near neutral at mid wall, and tensile at the outer diameter; radial (through thickness) residual stresses were relatively low in magnitude, and peak tensile residual stresses occurred at the outer diameter surface along the longitudinal direction. The printed 316L SS exhibited a heterogeneous microstructure with finely dispersed δ ferrite, and demonstrated high yield and tensile strengths with large elongation and ductile fracture at ambient temperature and at 250 °C. These results indicate that the outer diameter surface and near surface regions—where tensile residual stress is highest—are the most vulnerable to residual stress–sensitive failure modes, such as stress corrosion cracking and fatigue.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Understanding the U 3 Si 2 crystal structure evolution as a function of temperature by neutron diffraction and simulation

U 3 Si 2 is actively researched as an accident tolerant fuel. Detailed knowledge of the crystal structure evolution, including knowledge of the anisotropic tetragonal lattice parameters, as a function of temperature and chemical composition is of paramount importance for predictions ranging from thermo-mechanical stresses to phase transformations to crystal lattice sites of fission products. Knowledge of the stability range of U 3 Si 2 is of great importance to understand whether changes of the stoichiometry, either from burn-up or due to synthesis variations, will lead to undesirable phase decomposition. To investigate these topics, stoichiometric U3Si2.00 and hyper-stoichiometric U 3 Si 2.01 were synthesized and characterized at ambient conditions and up to 1150°C using time-of-flight neutron diffraction on the HIPPO instrument at the Los Alamos Neutron Science Center (LANSCE) at LANL.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2024

Probing the fatigue enhancement in a thermally aged cast duplex stainless steel by in situ neutron diffraction

After long-term thermal aging at 400 °C for 3000 h and 10,000 h, a cast duplex stainless steel exhibits promoted fatigue performance, including enhanced three-stage cyclic hardening and prolonged fatigue life. Utilizing in situ neutron diffraction, the phase-specific stresses are resolved, and their evolutions over entire fatigue cycling reveal the underlying mechanisms of the fatigue enhancement. It is found that the ferrite phase bears a much higher stress than the austenite matrix under both as-received and aged conditions. The enhanced cyclic hardening in Stage I is attributed to the strengthening of both phases due to thermal aging, while the enhancement in Stage III results from the martensitic transformation induced strengthening. The fatigue life is prolonged thanks to the cyclic hardening and the delay of martensitic transformation in the austenite phase after thermal aging.

Yu, Dunji↗
NASA NTRS2004

Neutron Diffraction Studies of the Atomic Vibrations of Bulk and Surface Atoms of Nanocrystalline SiC

Thermal atomic motions of nanocrystalline Sic were characterized by two temperature atomic factors B(sub core), and B(sub shell). With the use of wide angle neutron diffraction data it was shown that at the diffraction vector above 15A(exp -1) the Wilson plots gives directly the temperature factor of the grain interior (B(sub core)). At lower Q values the slope of the Wilson plot provides information on the relative amplitudes of vibrations of the core and shell atoms.

Stelmakh, S.↗
DOE OSTI2021

Through-Thickness Microstructure Characterization in a Centrifugally Cast Austenitic Stainless Steel Nuclear Reactor Primary Loop Pipe Using Time-of-Flight Neutron Diffraction

The US code of Federal Regulations mandates regular inspection of centrifugally cast austenitic stainless steel pipe, commonly used in primary cooling loops in light-water nuclear power plants. These pipes typically have a wall thickness of ~8 cm. Unfortunately, inspection using conventional ultrasonic techniques is not reliable as the microstructure strongly attenuates ultrasonic waves. Work is ongoing to simulate the behavior of acoustic waves in this microstructure and ultimately develop an acoustic inspection method for reactor inspections. In order to account for elastic anisotropy in the material, the texture in the steel was measured as a function of radial distance though the pipe wall. Experiments were conducted on two 10 × 12.7 × 80 mm radial sections of a cast pipe using neutron diffraction scans of 2 mm slices using the HIPPO time-of-flight neutron diffractometer at the Los Alamos Neutron Science Center (LANSCE, Los Alamos, NM, USA). Strong textures dominated by a small number of austenite grains with their (100) direction aligned in the radial direction of the pipe were observed. ODF analysis indicated that up to 70% of the probed volume was occupied by just three single-grain orientations, consistent with grain sizes of almost 1 cm. Texture and phase fraction of both ferrite and austenite phases were measured along the length of the samples. These results will inform the development of a more robust diagnostic tool for regular inspection of this material.

42 ENGINEERING↗
DOE OSTI2014

Neutron Diffraction Characterization of C–H···Li Interactions in a Lithium Aluminate Polymer

The reaction of AlMe3 with tBuLi in the presence of trimethylacetonitrile affords the bimetallic complex [tBu(Me)Al(μ-Me)2Li·NC(tBu)]∞ (1). Pseudotetrahedral Al centers form by the nucelophilic addition of tBuLi to AlMe3.The alkali-metal center is stabilized through coordination of the unreacted nitrile and polymer formation via the construction of Al(μ-Me)nLi (n = 1, 2) motifs. Neutron diffraction evidences agostic interactions in the bridging methyl group to give further stabilization. There is only one previous report of a neutron structure of a lithium aluminate compound. This work therefore offers an important structural example of agostic interactions and the precise nature of Al(μ-Me)2Li bridging.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Noncollinear antiferromagnetic order in the buckled honeycomb lattice of magnetoelectric Co 4 Ta 2 O 9 determined by single-crystal neutron diffraction

Co 4 Ta 2 O 9 exhibits a three-dimensional magnetic lattice based on the buckled honeycomb motif. It shows unusual magnetoelectric effects, including the sign change and nonlinearity. These effects cannot be understood without the detailed knowledge of the magnetic structure. Herein, we report neutron diffraction and direction-dependent magnetic susceptibility measurements on Co 4 Ta 2 O 9 single crystals. In this work, below 20.3 K, we find a long-range antiferromagnetic order in the alternating buckled and flat honeycomb layers of Co 2+ ions stacked along the c axis. Within experimental accuracy, the magnetic moments lie in the ab plane. They form a canted antiferromagnetic structure with a tilt angle of ~14° at 15 K in the buckled layers, while the magnetic moments in each flat layer are collinear. This is directly evidenced by a finite (0, 0, 3) magnetic Bragg peak intensity, which would be absent in the collinear magnetic order. The magnetic space group is C2/c'. It is different from the previously reported C2/c' group, also found in the isostructural Co 4 Nb 2 O 9 . The revised magnetic structure successfully explains the major features of the magnetoelectric tensor of Co 4 Ta 2 O 9 within the framework of the spin-flop model.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Neutron Diffraction Study of Parasitic Nd-Moment Order in the Checkerboard-Type Phase Nd 1.3 Sr 0.7 NiO 4

In this paper, the Nd-moment order in the layered nickelate Nd 2-x Sr x NiO 4 (x = 0.7) has been investigated by performing a neutron diffraction experiment using a single crystal sample. First, the checkerboard (CB)-type charge order was confirmed by observing the temperature dependence of the nuclear superlattice peak at Q=(5,0,0) between 1.9 and 300 K, which indicates that the transition temperature of the CB-type charge order is above 300 K. Magnetic superlattice peaks with the propagation vector k=(1-ε,0,1) appear below 67 K, and the value of ε was determined to be 0.455 in good agreement with previous studies. The intensity of the magnetic superlattice peaks appearing below 67 K shows a sharp increase below ≈20 K. This behavior indicates that the Nd moments freeze under the influence of the Ni ordering. The CB-type antiferromagnetic (AFM) Ni order in the NiO 2 layers is stacked antiferromagnetically in the c-axis direction, while the Nd moments in the Nd/SrO 2 layers are coupled antiferromagnetically with the Ni moments. Finally, the Nd moments are parallel to the c-axis, while the Ni moments are canted towards the c-axis direction from the basal ab-plane at low temperatures where the Nd moments are well ordered.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Neutron diffraction measurement of residual stresses, dislocation density and texture in Zr-bonded U-10Mo “mini” fuel foils and plates

Here, Al clad U-10Mo fuel plates are being considered for conversion of several research reactors from high-enriched to low-enriched U fuel. Neutron diffraction measurements of the textures, residual phase stresses, and dislocation densities in the individual phases of the mini-foils throughout several processing steps and following hot-isostatic pressing to the Al cladding, have been completed. Recovery and recrystallization of the bare U-10Mo fuel foil, as indicated by the dislocation density and texture, are observed depending on the state of the material prior to annealing and the duration and temperature of the annealing process. In general, the cladding procedure significantly reduces the dislocation density, but the final state of the clad plate, both texture and dislocation density, depends strongly on the final processing step of the fuel foil. In contrast, the residual stress state of the final plate is dominated by the thermal expansion mismatch of the constituent materials.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2016

Neutron diffraction study of quadruple perovskite SrCu{sub 3}Fe{sub 3}O{sub 12}

The magnetic structure of the quadruple perovskite SrCu{sub 3}Fe{sub 4}O{sub 12} is studied by means of neutron powder diffraction. The magnetic diffraction peaks are observed at low temperatures below 200 K. The Rietveld refinement result suggests an antiferromagnetic alignment of Fe spin magnetic moments for SrCu{sub 3}Fe{sub 4}O{sub 12} at low temperature. The refined magnetic moment at 4 K is ∼3.5 µ{sub B}, which is larger than that of that of CeCu{sub 3}Fe{sub 4}O{sub 12} (2.3 µ{sub B}). The increase in the magnetic moment is attributed to the larger Fe{sup 3+}:Fe{sup 5+} ratio for SrCu{sub 3}Fe{sub 4}O{sub 12} (∼4:1) compared with that of CeCu{sub 3}Fe{sub 4}O{sub 12} (∼3:1).

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

In situ neutron diffraction study on tensile deformation behavior of carbon-strengthened CoCrFeMnNi high-entropy alloys at room and elevated temperatures

In this paper, carbon is doped into a CoCrFeMnNi high-entropy alloy as an interstitial atom, improving the single phase solid solution alloy with a good combination of strength and ductility at room temperature by introducing deformation twins. In situ neutron diffraction (ND) is applied to investigate the carbon-doped CoCrFeMnNi deformation mechanism and micromechanical behaviors during uniaxial tension at room and elevated temperatures. With in situ results accompanied with the microstructure and texture measurement, it is found that the plastic deformation is dominated by dislocation slip at an early stage at both temperatures. However, at high strain level, deformation is mediated simultaneously by deformation twins and microbands at room temperature, while it is governed solely by microbands at elevated temperature of 573 K. The evolution of lattice strain, peak intensity, and peak width from in situ ND elucidates the micromechanical behaviors regarding the role of slips and twins. Finally, the texture represented by orientation distribution function indicates that the initial specimen possesses a relatively strong {112} <110> texture component, and the room-temperature tension deformed texture comprises of slip-induced fiber texture and twinning-induced {115} <552> texture component.

36 MATERIALS SCIENCE↗
DOE OSTI2015

An in situ neutron diffraction study of anomalous superelasticity in a strain glass Ni 43 Fe 18 Ga 27 Co 12 alloy

Superelastic behavior is traditionally related to the martensitic transition with a collective transformation scenario in some shape memory alloys. A kind of quasi-linear superelasticity accompanied by a finite avalanche or confined martensitic transformation was recently found in some alloy systems with strain glass state. Here, an in situ neutron diffraction technique was used to study the deformation behavior in an Ni 43 Fe 18 Ga 27 Co 12 alloy with strain glass state in order to reveal the new intrinsic physical nature of the quasi-linear superelasticity. A significant modulus softening prior to the stress-induced martensitic transformation was observed during compression in the studied alloy, which is similar to the characteristics exhibited in the tweed precursor phenomena prior to temperature-induced martensitic transformation. Moreover, the diffraction peak broadening was further shown during the elastic stage of deformation for both single-crystal and polycrystalline samples, which mainly stems from the short-range fluctuation in the strain field inside each grain based on Williamson–Hall analysis. The authors believe that there exists a spatial heterogeneity in the modulus of the confined martensitic transformation alloy.

Zhang, Q. H.↗