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At least 1,117 records · Page 62
All sourcesNASA NTRSDOE OSTI
DOE OSTI2012

Computational and Experimental Design of Fe-Based Superalloys for Elevated-Temperature Applications

Analogous to nickel-based superalloys, Fe-based superalloys, which are strengthened by coherent B2- type precipitates are proposed for elevated-temperature applications. During the period of this project, a series of ferritic superalloys have been designed and fabricated by methods of vacuum-arc melting and vacuum-induction melting. Nano-scale precipitates were characterized by atom-probe tomography, ultrasmall- angle X-ray scattering, and transmission-electron microscopy. A duplex distribution of precipitates was found. It seems that ferritic superalloys are susceptible to brittle fracture. Systematic endeavors have been devoted to understanding and resolving the problem. Factors, such as hot rolling, precipitate volume fractions, alloy compositions, precipitate sizes and inter-particle spacings, and hyperfine cooling precipitates, have been investigated. In order to understand the underlying relationship between the microstructure and creep behavior of ferric alloys at elevated temperatures, in-situ neutron studies have been carried out. Based on the current result, it seems that the major role of β' with a 16%-volume fraction in strengthening ferritic alloys is not load sharing but interactions with dislocations. The oxidation behavior of one ferritic alloy, FBB8 (Fe-6.5Al-10Ni-10Cr-3.4Mo-0.25Zr-0.005B, weight percent), was studied in dry air. It is found that it possesses superior oxidation resistance at 1,023 and 1,123 K, compared with other creep-resistant ferritic steels [T91 (modified 9Cr-1Mo, weight percent) and P92 (9Cr-1.8W-0.5Mo, weight percent)]. At the same time, the calculation of the interfacial energies between the -iron and B2-type intermetallics (CoAl, FeAl, and NiAl) has been conducted.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Computer simulation of grain boundary self-diffusion in aluminum

In the work study the process of self-diffusion in symmetric tilt grain boundaries (GB) with the axes misorientation [100], [110] and [111]. The research was carried out by the methods of computer simulation The objects of the research are the three GB of common and special type for each axis misorientation. The angles of misorientation of the common GB is amounted to 10°, 30° and 50°. The simulation was performed by the method of molecular dynamics in the temperature range from 600 to 1000 K, with an interval of 50 K. For research on the direction jumps atoms were built tracks the movement of atoms in the process of self-diffusion. The calculations have shown, that for all of GB is characterized by pronounced anisotropy of the jumps at low temperatures (< 700K). At temperatures near to the melting point directions of the jumps are isotropic only for three GB (Θ=30°[100], Θ=50=[100] and Σ5(013)[100]). For other GB such as [100] and [110] remains priority direction of diffusion along the nuclei GB dislocations. Arrenius curves have from one to three linear plots with different tilt. Change the tilt of Arrenius dependences testifies to the change in the mechanism of self-diffusion. The parameters of grainboundary self-diffusion were determined The activation energy of grainboundary diffusion in 4–5 times lower than the energy of activation of a volume self-diffusion of aluminum (about 200 KJ/mol). The minimum value of activation energy has GB 10° with the axis misorientation [100] (10,15 KJ/mol), maximum (104.12 Kj/mol) - a special GB Σ11(113)

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

X-ray diffraction measurement of cosolvent accessible volume in rhombohedral insulin crystals

We report x-ray crystallographic measurement of the number of solvent electrons in the unit cell of a protein crystal equilibrated with aqueous solutions of different densities provides information about preferential hydration in the crystalline state. Room temperature and cryo-cooled rhombohedral insulin crystals were equilibrated with 1.2 M trehalose to study the effect of lowered water activity. The native and trehalose soaked crystals were isomorphous and had similar structures. Including all the low resolution data, the amplitudes of the structure factors were put on an absolute scale (in units of electrons per asymmetric unit) by constraining the integrated number of electrons inside the envelope of the calculated protein density map to equal the number deduced from the atomic model. This procedure defines the value of F(0 0 0), the amplitude at the origin of the Fourier transform, which is equal to the total number of electrons in the asymmetric unit (i.e. protein plus solvent). Comparison of the F(0 0 0) values for three isomorphous pairs of room temperature insulin crystals, three with trehalose and three without trehalose, indicates that 75 ± 12 electrons per asymmetric unit were added to the crystal solvent when soaked in 1.2 M trehalose. If all the water in the crystal were available as solvent for the trehalose, 304 electrons would have been added. Thus, the co-solvent accessible volume is one quarter of the total water in the crystal. Finally, determination of the total number of electrons in a protein crystal is an essential first step for mapping the average density distribution of the disordered solvent.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2014

Structural and magnetic behavior of the cubic oxyfluoride SrFeO{sub 2}F studied by neutron diffraction

The oxyfluoride SrFeO{sub 2}F has been prepared via a low temperature route involving the infinite-layer SrFeO{sub 2} and XeF{sub 2}. SrFeO{sub 2}F crystallizes in the cubic space group Pm-3m with disordered oxygen and fluorine atoms on the anion site. Recent reports demonstrated that SrFeO{sub 2}F is antiferromagnetic at room temperature and the zero field cooled and field cooled curves diverge at ∼150 K and ∼60 K, suggesting that the material has a spin glassy magnetic state at low temperatures. In this article, variable-temperature neutron diffraction (4–723 K) was performed to clarify the magnetic behavior observed in this material. Neutron powder diffraction measurements confirmed the antiferromagnetic (AFM) ordering of the system at room temperature. Below 710(1) K, the magnetic structure is a G-type AFM structure characterized by a propagation vector k=(1/2 , 1/2 , 1/2 ). The ordered moments on Fe{sup 3+} are 4.35(6)µ{sub B} at 4 K and 4.04(5)µ{sub B} at 290 K. Our results indicate that the cubic structure is retained all the way to base temperature (4 K) in contrast to PbFeO{sub 2}F. These results are compared with those of Pb and Ba analogs which exhibit very similar magnetic behavior. Furthermore, the observation of magnetic reflections at 4 K in the diffraction pattern shows the absence of the previously proposed spin glassy behavior at low temperatures. Previous proposals to explain the ZFC/FC divergences are examined. - Graphical abstract: Variable temperature powder neutron diffraction was employed to follow the evolution of the long range antiferromagnetic state in SrFeO{sub 2}F. - Highlights: • SrFeO{sub 2}F prepared via low temperature route involving SrFeO{sub 2} and XeF{sub 2}. • The cubic structure, Pm-3m, is retained at low temperatures, 4 K. • The magnetic structure is G-type AFM with T{sub N}=710 K and Fe{sup 3+} moment of 4.35µ{sub B}. • A small volume, bulk decoupled, spin glassy domain/cluster mechanism is proposed. • Highest AFM ordering temperature compared to Pb and Ba analogs.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2012

Effects of the lateral ordering of self-assembled SiGe nanoislands grown on strained Si{sub 1-x}Ge{sub x} buffer layers

Atomic-force microscopy, micro-Raman spectroscopy, and high resolution X-ray diffraction are applied to study the spatial ordering in single layers of SiGe nanoislands grown on a strained Si{sub 1-x}Ge{sub x} buffer sublayer. It is shown that, apart from stimulating the spatial ordering of nanoislands, the introduction of a Si{sub 1-x}Ge{sub x} sublayer leads to an enhanced role for interdiffusion processes. An unusually high increase in the volume of nanoislands in the process of the epitaxy is related to the anomalously strong diffusion from the buffer sublayer into the islands that is induced by nonuniform fields of elastic strains. The anisotropy of the islands shape and spatial ordering is discussed in terms of the anisotropy of the diffusion processes in spatially nonuniform fields of elastic strains.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Interplay Between Metastability and Mechanically Induced Structural Instability in CsPbBr 3 Photovoltaic Perovskite

An atomic-level understanding of the underlying structural metastability is still absent in halide perovskite photovoltaic systems. Focusing on the model material CsPbBr 3 , the impact of mechanically induced atomic structure alteration is elucidated through structural modeling and X-ray diffraction measurements. Sudden Cs–Br bond breaking drives the system metastability, where the first-order transition arises from cation-halide bond strain relief by severing the corner connectivity of the PbBr 6 units. The pressure–volume and entropy terms govern the Gibbs free-energy landscape in halide perovskites. In conclusion, metastability is revealed as a critical factor limiting the performance of lead halide perovskites under extreme but natural environments.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2012

Magnetovolume effect in Ho{sub 2}Fe{sub 17-x}Mn{sub x} compounds

The structural and magnetic properties of seven compounds in the Ho{sub 2}Fe{sub 17-x}Mn{sub x} series (x = 0-5) have been investigated. The spontaneous magnetization M{sub s} at 10 K exhibits a minimum at x{approx_equal} 3.8 while the 3d-sublattice magnetization M{sub T} is found to decrease at {approx} -3.4 {mu}{sub B}/per Mn atom compared with the rate of {approx}-2.0 {mu}{sub B}/per Mn atom expected from a simple dilution model. All of the Ho{sub 2}Fe{sub 17-x}Mn{sub x} compounds exhibit anisotropic thermal expansion below their Curie temperatures leading to the presence of strong magnetovolume effects and Invar-type behavior below T{sub C}. An approximately zero volume thermal expansion has been detected between 10 K and 270 K for Ho{sub 2}Fe{sub 17}. The maximum magnetic entropy changes for Ho{sub 2}Fe{sub 17-x}Mn{sub x} with x = 0 and 2.0 are 3.2 J kg{sup -1} K{sup -1} around T{sub C} {approx} 336 K and 2.7 J kg{sup -1} K{sup -1} around T{sub C} {approx} 302 K, respectively, for magnetic field change of B = 0-5 T.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Changes of the Thermodynamic Properties at Isochoric and Isobaric Decrease of the Silicon Nanocrystal Size

Equation of state P(ν/ν{sub o}) and the baric dependences of the lattice and surface properties of silicon macro- and nanocrystals have been calculated using the method of calculation of crystal properties from the pair Mie–Lennard-Jones interatomic potential and the RP-model of nanocrystal. The isothermal dependences of P(ν/ν{sub o}) for the macro- and the nanocrystal are shown to be intersected at a certain value of relative volume (ν/ν{sub o}){sub 0}. The surface pressure becomes zero at the intersection point (at (ν/ν{sub o}){sub 0}). The value of (ν/ν{sub o}){sub 0} decreases upon isomorphic–isomeric increase in temperature and also at isomorphic–isothermic decrease in the number of atoms N in the nanocrystal, or at isomeric–isothermic deviation of the nanocrystal shape from the most energetically optimal shape (in the RP-model, this shape is a cube). The obtained equation of state is used to study the changes of the silicon properties at isochoric (ν/ν{sub o} = 1) and also isobaric (P = 0) decrease in N at temperatures 300 and 1000 K.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Dispersion properties and low infrared optical losses in epitaxial AlN on sapphire substrate in the visible and infrared range

Optical waveguiding properties of a thick wurtzite aluminum nitride highly [002]-textured hetero-epitaxial film on (001) basal plane of sapphire substrate are studied. The physical properties of the film are determined by X-ray diffraction, atomic force microscopy, microRaman, and photocurrent spectroscopy. The refractive index and the thermo-optic coefficients are determined by m-lines spectroscopy using the classical prism coupling technique. The optical losses of this planar waveguide are also measured in the spectral range of 450–1553 nm. The lower value of optical losses is equal to 0.7 dB/cm at 1553 nm. The optical losses due to the surface scattering are simulated showing that the contribution is the most significant at near infrared wavelength range, whereas the optical losses are due to volume scattering and material absorption in the visible range. The good physical properties and the low optical losses obtained from this planar waveguide are encouraging to achieve a wide bandgap optical guiding platform from these aluminum nitride thin films.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Combined Synchrotron X-ray Diffraction and Digital Image Correlation Technique for Measurement of Austenite Transformation with Strain in TRIP-assisted Steels

The strain-induced, diffusionless shear transformation of retained austenite to martensite during straining of transformation induced plasticity (TRIP) assisted steels increases strain hardening and delays necking and fracture leading to exceptional ductility and strength, which are attractive for automotive applications. A novel technique that provides the retained austenite volume fraction variation with strain in TRIP-assisted steels with improved precision is presented. Digital images of the gauge section of tensile specimens were first recorded up to selected plastic strains with a stereo digital image correlation (DIC) system. The austenite volume fraction was measured by synchrotron X-ray diffraction from small squares cut from the gage section. Strain fields in the squares were then computed by localizing the strain measurement to the corresponding region of a given square during DIC post-processing of the images recorded during tensile testing. Results obtained for a QP980 steel are used to study the influence of initial volume fraction of austenite and the austenite transformation with strain on tensile mechanical behavior.

Atom Probe Analysis↗
DOE OSTI2020

Design and construction of a new detector to measure ultra-low radioactive-isotope contamination of argon

Large liquid argon detectors offer one of the best avenues for the detection of galactic weakly interacting massive particles (WIMPs) via their scattering on atomic nuclei. The liquid argon target allows exquisite discrimination between nuclear and electron recoil signals via pulse-shape discrimination of the scintillation signals. Atmospheric argon (AAr), however, has a naturally occurring radioactive isotope, 39Ar, a ß emitter of cosmogenic origin. For large detectors, the atmospheric 39Ar activity poses pile-up concerns. The use of argon extracted from underground wells, deprived of 39Ar, is key to the physics potential of these experiments. The DarkSide-20k dark matter search experiment will operate a dual-phase time projection chamber with 50 tonnes of radio-pure underground argon (UAr), that was shown to be depleted of 39Ar with respect to AAr by a factor larger than 1400. Assessing the 39Ar content of the UAr during extraction is crucial for the success of DarkSide-20k, as well as for future experiments of the Global Argon Dark Matter Collaboration (GADMC). This will be carried out by the DArT in ArDM experiment, a small chamber made with extremely radio-pure materials that will be placed at the centre of the ArDM detector, in the Canfranc Underground Laboratory (LSC) in Spain. The ArDM LAr volume acts as an active veto for background radioactivity, mostly ?-rays from the ArDM detector materials and the surrounding rock. This article describes the DArT in ArDM project, including the chamber design and construction, and reviews the background required to achieve the expected performance of the detector.

Noble liquid detectors, Dark Matter detectors, Cry↗
DOE OSTI2017

Sea quarks contribution to the nucleon magnetic moment and charge radius at the physical point

We report a comprehensive analysis of the light and strange disconnected-sea quarks contribution to the nucleon magnetic moment, charge radius, and the electric and magnetic form factors. The lattice QCD calculation includes ensembles across several lattice volumes and lattice spacings with one of the ensembles at the physical pion mass. We adopt a model-independent extrapolation of the nucleon magnetic moment and the charge radius. We have performed a simultaneous chiral, infinite volume, and continuum extrapolation in a global fit to calculate results in the continuum limit. We find that the combined light and strange disconnected-sea quarks contribution to the nucleon magnetic moment is μ M (DI) = –0.022(11)(09)μ N and to the nucleon mean square charge radius is &lang;r 2 &rang; E (DI) = –0.019 (05)(05) fm 2 which is about 1/3 of the difference between the &lang;r$^{2}_{p}$&rang; E of electron-proton scattering and that of a muonic atom and so cannot be ignored in obtaining the proton charge radius in the lattice QCD calculation. Here, the most important outcome of this lattice QCD calculation is that while the combined light-sea and strange quarks contribution to the nucleon magnetic moment is small at about 1%, a negative 2.5(9)% contribution to the proton mean square charge radius and a relatively larger positive 16.3(6.1)% contribution to the neutron mean square charge radius come from the sea quarks in the nucleon. For the first time, by performing global fits, we also give predictions of the light and strange disconnected-sea quarks contributions to the nucleon electric and magnetic form factors at the physical point and in the continuum and infinite volume limits in the momentum transfer range of 0 ≤ Q 2 ≤ 0.5 GeV 2 .

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2014

A cavity ring-down spectroscopy sensor for real-time Hall thruster erosion measurements

A continuous-wave cavity ring-down spectroscopy sensor for real-time measurements of sputtered boron from Hall thrusters has been developed. The sensor uses a continuous-wave frequency-quadrupled diode laser at 250 nm to probe ground state atomic boron sputtered from the boron nitride insulating channel. Validation results from a controlled setup using an ion beam and target showed good agreement with a simple finite-element model. Application of the sensor for measurements of two Hall thrusters, the H6 and SPT-70, is described. The H6 was tested at power levels ranging from 1.5 to 10 kW. Peak boron densities of 10 ± 2 × 10{sup 14} m{sup −3} were measured in the thruster plume, and the estimated eroded channel volume agreed within a factor of 2 of profilometry. The SPT-70 was tested at 600 and 660 W, yielding peak boron densities of 7.2 ± 1.1 × 10{sup 14} m{sup −3}, and the estimated erosion rate agreed within ∼20% of profilometry. Technical challenges associated with operating a high-finesse cavity in the presence of energetic plasma are also discussed.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2024

Rational optimization of substituted α–MnO 2 cathode for aqueous zinc–ion battery

Density functional theory (DFT) is utilized to explore the effects of increasing concentrations of vanadium (V) and chromium (Cr) substitution on the discharge of α-MnO 2 cathode in hydrated zinc-ion batteries (ZIBs). During H + -intercalation and Zn 2+ -intercalation, Cr-substitution proves to be more effective than V-substitution in promoting discharge behaviors. Transitioning from Mn 0.875 Cr 0.125 O 2 , Mn 0.75 Cr 0.25 O 2 to Mn 0.625 Cr 0.375 O 2 is found to consistently enhance the discharge voltage, along with improved tunnel structure retention and volume expansion suppression. In comparison, the promoting effect of increasing V-substitution is relatively small at initial discharge stages and leads to degradation at later stages, primarily due to an increased concentration of unstable Mn 2+ ion. The superior effect of Cr-substitution is attributed to the unique atomic and electronic structures of substituted Cr 4+ and reduced Cr 3+ ions during discharge. These ions serve as active electron acceptors to limit the formation of Mn 3+ and Mn 2+ ions, and as anchors to stabilize the α-MnO 2 framework and intercalated H + /Zn 2+ ions, respectively. Finally, our study highlights fine-tuning through substitution to enhance the performance of α-MnO 2 -based cathode materials in ZIBs.

25 ENERGY STORAGE↗
DOE OSTI2017

Study on the morphology of bulk hydrides by synchrotron X-ray tomography

Highlights: • The first DCT measurements in zirconium using high energy X-rays is shown. • A modified Hough Transform algorithm brings orientation calculation to pixel level. • The hydride plate normals are clustered in the {0002} pole direction. - Abstract: The morphologies of hydrides was studied using synchrotron X-ray at the European Synchrotron Radiation Facility (ESRF) using Diffraction Contrast Tomography (DCT). Diffraction Contrast Tomography is a relatively new technique that uses simultaneous collection of tomographic and diffraction data to reconstruct the 3D microstructural volume; in this case precipitates and matrix grains, while providing crystallographic orientation of neighbouring matrix grains. Previously the method was limited to light metals such as Al or Mg (due to the use of 8–30 keV X-rays). Here we show the first DCT measurements in a high atomic number metal zirconium using high energy X-rays (60 keV).

36 MATERIALS SCIENCE↗
DOE OSTI2010

Transformation from molecular to polymeric nitrogen at high pressures and temperatures: In situ x-ray diffraction study

We studied the mechanism of the structural transformation of molecular nitrogen to atomic single-bonded nitrogen with a cubic gauche (cg-N) crystal structure using x-ray diffraction in situ at a pressure of - 140 GPa and temperatures up to 2000 K in a diamond anvil cell. The anvils, with a toroidal shape, allowed us to drastically increase the volume of the sample, reduce the acquisition time of the diffraction pattern, and improve the quality of the Raman spectra. Molecular nitrogen transforms to the cg-N phase through an intermediate disordered state. The Raman spectra are in good agreement with recent theoretical calculations.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Local order and the dependence of magnetization on Co content in V{sub 2}O{sub 5} layered films

Local order, electronic structure, and magnetic properties of Co-doped VO{sub x} films electrochemically grown onto Si are investigated. The films are studied by means of X-ray absorption spectroscopy (XAS) and magnetic measurements. Freshly made films have V{sub 2}O{sub 5}·n(H{sub 2}O) structure with vanadium valence close to +5. XAS data show that insertion of Co in the films does not affect the close environment around V, when compared to the undoped sample, even varying the concentration of Co by ten times. The site symmetry of Co dopant atoms in the films is consistent with an octahedral coordination where Co is surrounded by six oxygen atoms, as supported by X-ray absorption near-edge structure simulations. Furthermore, there is no evidence of the presence of metallic cobalt (Co{sup 0}) in the films. The incorporation of small amounts of Co turns ferromagnetic undoped samples into paramagnetic ones. The net magnetic moment per unit volume initially decreases with the incorporation of Co and enhances for higher concentrations. Such behavior is consistent with an O vacancy reduction process driven by the insertion of Co in the films.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗