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Results for “Neutron Diffraction”

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 1,585 records · Page 88
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Deep eutectic solvent route synthesis of zinc and copper vanadate n-type semiconductors – mapping oxygen vacancies and their effect on photovoltage

Ternary metal oxides M 2 V 2 O 7–δ (M = Zn and Cu) were synthesized by dissolving binary metal oxide precursors in an environmentally benign deep eutectic solvent (DES), which is a eutectic mixture of a hydrogen bond donor and acceptor, followed by annealing in an open crucible. The unique reaction environment provided by the evolved ammonia allows for stabilization of oxygen vacancies and reduced oxidation states of metal ions within an oxide matrix without the need for any post-treatment with flammable reducing agents. According to comprehensive characterization, including X-ray photoelectron spectroscopy (XPS), neutron powder diffraction, and UV-vis spectroscopy, oxygen deficiency is accompanied by reduced oxidation states of metal centers (Cu + or V 4+ ), resulting in oxides with mixed-valence metal oxidation states. The amount of oxygen vacancies can be tuned by changing the annealing temperature providing control over band gaps of ternary metal oxides and mid-gap states from reduced metal centers. All synthesized vanadates are n-type semiconductors based on negative photovoltages obtained from surface photovoltage spectroscopy (SPS). A decay of the photovoltage with increasing annealing temperatures is attributed to electron trapping and electron/hole recombination at V 4+ and Cu + mid-gap states. This work shows for the first time the impact of oxygen vacancies on the electronic structure of DES synthesized oxides for solar energy conversion applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

The influence of the 6s 2 configuration of Bi 3+ on the structures of A′BiNb 2 O 7 (A′ = Rb, Na, Li) layered perovskite oxides

Solid state compounds which exhibit non-centrosymmetric crystal structures are of great interest due to the physical properties they can exhibit. Here, the ‘hybrid improper’ mechanism – in which two non-polar distortion modes couple to, and stabilize, a further polar distortion mode, yielding an acentric crystal structure – offers opportunities to prepare a range of novel non-centrosymmetric solids, but examples of compounds exhibiting acentric crystal structures stabilized by this mechanism are still relatively rare. Here we describe a series of bismuth-containing layered perovskite oxide phases, RbBiNb 2 O 7 , LiBiNb 2 O 7 and NaBiNb 2 O 7 , which have structural frameworks compatible with hybrid-improper ferroelectricity, but also contain Bi 3+ cations which are often observed to stabilize acentric crystal structures due to their 6s 2 electronic configurations. Neutron powder diffraction analysis reveals that RbBiNb 2 O 7 and LiBiNb 2 O 7 adopt polar crystal structures (space groups I2cm and B2cm respectively), compatible with stabilization by a trilinear coupling of non-polar and polar modes. The Bi 3+ cations present are observed to enhance the magnitude of the polar distortions of these phases, but are not the primary driver for the acentric structure, as evidenced by the observation that replacing the Bi 3+ cations with Nd 3+ cations does not change the structural symmetry of the compounds. In contrast the non-centrosymmetric, but non-polar structure of NaBiNb 2 O 7 (space group P2 1 2 1 2 1 ) differs significantly from the centrosymmetric structure of NaNdNb 2 O 7 , which is attributed to a second-order Jahn-Teller distortion associated with the presence of the Bi3+ cations.

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

Towards a mechanistic understanding of the sol–gel syntheses of ternary carbides

Sol–gel chemistry, while being extremely established, is to this day not fully understood, and much of the underlying chemistry and mechanisms are yet to be unraveled. Here, in this work, we elaborate on the sol–gel chemistry of Cr 2 GaC, the first layered ternary carbide belonging to the MAX phase family to ever be synthesized using this wet chemical approach. Leveraging a variety of both in- and ex situ characterization techniques, including X-ray and neutron powder diffraction, X-ray absorption fine structure analyses, total scattering analyses, and differential scanning calorimetry coupled with mass spectrometry, in-depth analyses of the local structures and reaction pathways are elucidated. While the metals first form tetrahedrally and octahedrally coordinated oxidic structures, that subsequently grow and crystallize into oxides, the carbon source citric acid sits on a separate reaction pathway, that does not merge with the metals until the very end. In fact, after decomposing it remains nanostructured and disordered graphite until the temperature allows for the reduction of the metal oxides into the layered carbide. Based on this, we hypothesize that the method is mostly applicable to systems where the needed metals are reducible by graphite around the formation temperature of the target phase.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

On the mean kinetic energy of the proton in strong hydrogen bonded systems

The mean atomic kinetic energies of the proton, Ke(H), and of the deuteron, Ke(D), were calculated in moderate and strongly hydrogen bonded (HB) systems, such as the ferro-electric crystals of the KDP type (XH{sub 2}PO{sub 4}, X = K, Cs, Rb, Tl), the DKDP (XD{sub 2}PO{sub 4}, X = K, Cs, Rb) type, and the X{sub 3}H(SO{sub 4}){sub 2} superprotonic conductors (X = K, Rb). All calculations utilized the simulated partial phonon density of states, deduced from density functional theory based first-principle calculations and from empirical lattice dynamics simulations in which the Coulomb, short range, covalent, and van der Waals interactions were accounted for. The presently calculated Ke(H) values for the two systems were found to be in excellent agreement with published values obtained by deep inelastic neutron scattering measurements carried out using the VESUVIO instrument of the Rutherford Laboratory, UK. The Ke(H) values of the M{sub 3}H(SO{sub 4}){sub 2} compounds, in which the hydrogen bonds are centro-symmetric, are much lower than those of the KDP type crystals, in direct consistency with the oxygen-oxygen distance R{sub OO}, being a measure of the HB strength.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

The effect of divalent salt in chondroitin sulfate solutions

Chondroitin-4 sulfate (CS4) is the main glycosaminoglycan extracted from bovine trachea. CS4 play an important role in osteoarthritis treatment, anticoagulant activity, reduces the degradation of cartilage matrix components, reduces necrosis and apoptosis of chondrocytes and reduces the activity of collagenase. Chondroitin sulfate is also responsible for proteoglycans degradation. Chondroitin sulfate can bind calcium ions with different affinities, depending on their sulfation position. The purpose of this study was to determine the structural properties and the influence of Ca{sup 2+} cations. We carried out measurements on CS4 solutions and mixtures of liquid CS4 with Ca{sup 2+} by Small-Angle Neutron Scattering (SANS). CS4 have a mass fractal behavior and the addition of a salt (CaCl{sub 2}) in CS4 solutions generates the appearance of a correlation peak due to local ordering between adjacent chains with inter-chain distances between 483 Å and 233 Å for a calcium concentration of 0.01% w/w.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2016

The study of the structural properties of very low viscosity sodium alginate by small-angle neutron scattering

Sodium alginate is a linear polymer extract from brown algae and it is used in the biomedical, food, cosmetics and pharmaceutical industries as solution property modifiers and gelling agents. But despite the extensive studies of the alginate gelation process, still some fundamental questions remain unresolved. The fractal behavior of very low viscosity sodium alginate solutions and their influence on the critical gelation of alginate induced by Ca{sup 2+} ions were investigated using Small-Angle Neutron Scattering (SANS) measurements. SANS data are interpreted using both standard linear plots and the Beaucage model. The scattering intensity is dependent by alginate concentration and Ca{sup 2+} concentration. From a critical concentration of 1.0 % w/w our polymer swelled forming spherical structures with rough surfaces. Also the addition of the salt induces the collapse and the appearance of the aggregation and clusters formation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Structure and phase behavior of polymer loaded non-ionic and anionic microemulsions

We investigate the structure and phase behavior of C{sub 12}E{sub 4} based reverse water in octane microemulsions with small angle x-ray scattering and small angle neutron scattering experiments to explore the phase diagram of the droplet structure. In the regime of stable droplets, these droplets are loaded with the hydrophilic polymer polyethyleneoxide (M{sub W} = 1500 g/mol) and compared with microemulsions based on the anionic surfactant AOT. In the small angle neutron scattering experiments, we use shell contrast to focus on the surfactant shell and its variation with addition of polymer. We observe, as predicted by indirect measurements such as dielectric spectroscopy, that the polymer interacts differently with a nonionic or an anionic surfactant shell: In the former case the addition of polymer does not seem to affect the surfactant shell. In the latter case, the obtained scattering data show that the anionic surfactant layer is strongly influenced leading to a higher polydispersity which may be attributed to a floppier surfactant shell.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Study of clathrate hydrates via equilibrium molecular-dynamics simulation employing polarisable and non-polarisable, rigid and flexible water models

Equilibrium molecular-dynamics (MD) simulations have been performed on metastable sI and sII polymorphs of empty hydrate lattices, in addition to liquid water and ice Ih. The non-polarisable TIP4P-2005, simple point charge model (SPC), and polarisable Thole-type models (TTM): TTM2, TTM3, and TTM4 water models were used in order to survey the differences between models and to see what differences can be expected when polarisability is incorporated. Rigid and flexible variants were used of each model to gauge the effects of flexibility. Power spectra are calculated and compared to density-of-states spectra inferred from inelastic neutron scattering (INS) measurements. Thermodynamic properties were also calculated, as well as molecular-dipole distributions. It was concluded that TTM models offer optimal fidelity vis-à-vis INS spectra, together with thermodynamic properties, with the flexible TTM2 model offering optimal placement of vibrational modes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Aggregation in charged nanoparticles solutions induced by different interactions

Small-angle neutron scattering (SANS) has been used to study the aggregation of anionic silica nanoparticles as induced through different interactions. The nanoparticle aggregation is induced by addition of salt (NaCl), cationic protein (lysozyme) and non-ionic surfactant (C12E10) employing different kind of interactions. The results show that the interaction in presence of salt can be explained using DLVO theory whereas non-DLVO forces play important role for interaction of nanoparticles with protein and surfactant. The presence of salt screens the repulsion between charged nanoparticles giving rise to a net attraction in the DLVO potential. On the other hand, strong electrostatic attraction between nanoparticle and oppositely charged protein leads to protein-mediated nanoparticle aggregation. In case of non-ionic surfactant, the relatively long-range attractive depletion interaction is found to be responsible for the particle aggregation. Interestingly, the completely different interactions lead to similar kind of aggregate morphology. The nanoparticle aggregates formed are found to have mass fractal nature having a fractal dimension (~2.5) consistent with diffusion limited type of fractal morphology in all three cases.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2016

Interaction of lysozyme protein with different sized silica nanoparticles and their resultant structures

The interaction of model protein-lysozyme with three different sized anionic silica nanoparticles has been studied by UV-vis spectroscopy, dynamic light scattering (DLS) and small-angle neutron scattering (SANS). The surface area and curvature of the nanoparticles change with size, which significantly influence their interaction with protein. The lysozyme adsorbs on the surface of the nanoparticles due to electrostatic attraction and leads to the phase transformation from one phase (clear) to two-phase (turbid) of the nanoparticle-protein system. The dominance of lysozyme induced short-range attraction over long-range electrostatic repulsion between nanoparticles is responsible for phase transformation and modeled by the two-Yukawa potential. The magnitude of the attractive interaction increases with the size of the nanoparticles as a result the phase transformation commences relatively at lower concentration of lysozyme. The structure of the nanoparticle-protein system in two-phase is characterized by the diffusion limited aggregate type of mass fractal morphology.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2016

High intensity multi beam design of SANS instrument for Dhruva reactor

A new and versatile design of Small Angle Neutron Scattering (SANS) instrument based on utilization of multi-beam is presented. The multi-pinholes and multi-slits as SANS collimator for medium flux Dhruva rearctor have been proposed and their designs have been validated using McStas simulations. Various instrument configurations to achieve different minimum wave vector transfers in scattering experiments are envisioned. These options enable smooth access to minimum wave vector transfers as low as ~ 6×10{sup −4} Å{sup −1} with a significant improvement in neutron intensity, allowing faster measurements. Such angularly well defined and intense neutron beam will allow faster SANS studies of agglomerates larger than few tens of nm.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Reflection and extinction of light by self-assembled monolayers of a quinque-thiophene derivative: A coherent scattering approach

Scattering matrix theory is used to describe resonant optical properties of molecular monolayers. Three types of coupling are included: exciton-exciton, exciton-photon, and exciton-phonon coupling. We use the K-matrix formalism, developed originally to describe neutron scattering spectra in nuclear physics to compute the scattering of polaritons by phonons. This perturbation approach takes into account the three couplings and allows one to go beyond molecular exciton theory without the need of introducing additional boundary conditions for the polariton. We demonstrate that reflection, absorption, and extinction of light by 2D self-assembled monolayers of molecules containing quinque-thiophene chromophoric groups can be calculated. The extracted coherence length of the Frenkel exciton is discussed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

High resolution, monochromatic x-ray topography capability at CHESS

CHESS has a monochromatic x-ray topography capability serving continually expanding user interest. The setup consists of a beam expanding monochromator, 6-circle diffactometer, and CHESS designed CMOS camera with real time sample-alignment capability. This provides rocking curve mapping with angle resolution as small as 2 µradians, spatial resolution to 3 microns, and field of view up to 7mm. Thus far the capability has been applied for: improving CVD-diamond growth, evaluating perfection of ultra-thin diamond membranes, correlating performance of diamond-based electronics with crystal defect structure, and defect analysis of single crystal silicon carbide. This paper describes our topography system, explains its capabilities, and presents experimental results from several applications.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2016

A technique for measuring the quality of an elliptically bent pentaerythritol [PET(002)] crystal

We present a technique for determining the X-ray spectral quality from each region of an elliptically curved PET(002) crystal. The investigative technique utilizes the shape of the crystal rocking curve which changes significantly as the radius of curvature changes. This unique quality information enables the spectroscopist to verify where in the spectral range that the spectrometer performance is satisfactory and where there are regions that would show spectral distortion. A collection of rocking curve measurements for elliptically curved PET(002) has been built up in our X-ray laboratory. The multi-lamellar model from the XOP software has been used as a guide and corrections were applied to the model based upon measurements. But, the measurement of R{sub I} at small radius of curvature shows an anomalous behavior; the multi-lamellar model fails to show this behavior. The effect of this anomalous R{sub I} behavior on an X-ray spectrometer calibration is calculated. It is compared to the multi-lamellar model calculation which is completely inadequate for predicting R{sub I} for this range of curvature and spectral energies.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2016

Small-angle neutron scattering and molecular dynamics structural study of gelling DNA nanostars

DNA oligomers with properly designed sequences self-assemble into well defined constructs. Here, we exploit this methodology to produce bulk quantities of tetravalent DNA nanostars (each one composed of 196 nucleotides) and to explore the structural signatures of their aggregation process. We report small-angle neutron scattering experiments focused on the evaluation of both the form factor and the temperature evolution of the scattered intensity at a nanostar concentration where the system forms a tetravalent equilibrium gel. We also perform molecular dynamics simulations of one isolated tetramer to evaluate the form factor numerically, without resorting to any approximate shape. The numerical form factor is found to be in very good agreement with the experimental one. Simulations predict an essentially temperature-independent form factor, offering the possibility to extract the effective structure factor and its evolution during the equilibrium gelation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Structure and magnetism of new rare-earth-free intermetallic compounds: Fe 3+x Co 3-x Ti 2 (0 ≤ x ≤ 3)

Here, we report the fabrication of a set of new rare-earth-free magnetic compounds, which form the Fe 3 Co 3 Ti 2 -type hexagonal structure with P-6m2 symmetry. Neutron powder diffraction shows a significant Fe/Co anti-site mixing in the Fe 3 Co 3 Ti 2 structure, which has a strong effect on the magnetocrystalline anisotropy as revealed by first-principle calculations. Increasing substitution of Fe atoms for Co in the Fe 3 Co 3 Ti 2 lattice leads to the formation of Fe 4 Co 2 Ti 2 , Fe 5 CoTi, and Fe 6 Ti 2 with significantly improved permanent-magnet properties. A high magnetic anisotropy (13.0 Mergs/cm 3 ) and saturation magnetic polarization (11.4 kG) are achieved at 10 K by altering the atomic arrangements and decreasing Fe/Co occupancy disorder.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Correlation between magnetostriction and magnetic structure in pseudobinary compounds Tb(Co 1-x Fe x ) 2

Giant low-field magnetostriction has been achieved in pseudobinary Laves phase compounds RR’T 2 (R and R’: rare earth elements; T: transition metal elements) around the ferromagnetic - ferromagnetic (ferro.-ferro.) transition temperature. Evolution of the magnetic structure across such transition requires comprehensive investigation. In this work, pseudobinary system Tb(Co 1-x Fe x ) 2 is selected to investigate the evolution of local magnetic moment, for which two end terminals TbCo 2 and TbFe 2 possess the rhombohedral (R) structure at the ferromagnetic state but with different magnetic ordering temperatures (T C ). Magnetometry measurements reveal that a composition independent ferromagnetic - ferromagnetic transition occurs at ~100 K despite the increased Curie temperature T C with raised Fe concentration in the Tb(Co 1-x Fe x ) 2 . Synchrotron XRD data reveal that both the lattice parameter and the lattice strain along the <111> direction are abnormally temperature dependent, accompanied with experimentally observed magnetostriction abnormality at 100 K. In-situ neutron powder diffraction (NPD) results show that the local magnetic moments of T2 (9e site) atoms are also abnormally temperature dependent, which is larger at 100 K than that at a lower temperature 50 K. Such findings indicate close correlations between the magnetic structure and the magnetostrictive effect in the pseudobinary RT 2 compounds.

36 MATERIALS SCIENCE↗