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At least 1,459 records · Page 81
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

All-optical seeding of a light-induced phase transition with correlated disorder

Ultrafast manipulation of vibrational coherence is an emergent route to control the structure of solids. However, this strategy can only induce long-range correlations and cannot modify atomic structure locally, which is required in many technologically-relevant phase transitions. Here, we demonstrate that ultrafast lasers can generate incoherent structural fluctuations which are more efficient for material control than coherent vibrations, extending optical control to a wider range of materials. We observe that local, non-equilibrium lattice distortions generated by a weak laser pulse reduce the energy barrier to switch between insulating and metallic states in vanadium dioxide by 6%. In conclusion, seeding inhomogeneous structural-fluctuations presents an alternative, more energy efficient, route for controlling materials that may be applicable to all solids, including those used in data and energy storage devices.

36 MATERIALS SCIENCE↗
DOE OSTI2021

From Molecules to Solids: A vdW-DF-C09 Case Study of the Mercury Dihalides

The mercury dihalides show a remarkable diversity in the structural preferences in their minimum energy structure types, spanning molecular to strongly bound ionic solids. A challenge in the development of density functional methods for extended systems is to arrive at strategies that serve equally well such a broad range of bonding modes or structural preferences. The chemical bonding and the stabilities of mercury dihalides and the general utility and reliability of the van der Waals density functional with C09 exchange (vdW-DF-C09) in predicting or describing the energetics and structural preferences in these metal dihalides is examined. Here, we show that, in contrast with the uncorrected generalized gradient approximation of the Perdew-Burke-Erzenhoff (PBE) exchange-correlation functional, qualitative and quantitative patterns in the bonding of the mercury dihalide solids are well reproduced with vdW-DF-C09 for the full series of HgX 2 systems for X = F, Cl, Br, and I. The possible existence of a low-temperature cotunnite polymorph for HgF 2 and PbF 2 is posited.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Local order, disorder, and everything in between: using 91 Zr solid-state NMR spectroscopy to probe zirconium-based metal–organic frameworks

Characterization of metal centers in metal–organic frameworks (MOFs) is critical for rational design and further understanding of structure–property relationships. The short-range structure about Zr atoms is challenging to properly elucidate in many Zr MOFs, particularly when local disorder is present. Static 91 Zr solid-state NMR spectra of the seven zirconium MOFs UiO-66, UiO-66-NH 2 , UiO-67, MOF-801, MOF-808, DUT-68 and DUT-69 have been acquired at high magnetic fields of 35.2 T and 19.6 T, yielding valuable information on the local structure, site symmetry and order about Zr. 91 Zr NMR is very sensitive to differences in MOF short-range structure caused by guest molecules, linker substitution and post-synthetic treatment. Complementary density functional theory (DFT) calculations assist in the interpretation and assignment of 91 Zr solid-state NMR spectra, lend insight into structural origins of 91 Zr NMR parameters and enable determination of local Zr coordination environments. This approach can be extended to many other materials containing zirconium.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2003

Integrated Fuel Injection and Mixing System with Impingement Cooling Face

An atomizing injector includes a metering set having a swirl chamber, a spray orifice and one or more feed slots etched in a thin plate. The swirl chamber is etched in a first side of the plate and the spray orifice is etched through a second side to the center of the swirl chamber. Fuel feed slots extend non-radially to the swirl chamber. The injector also includes integral swirler structure. The swirler structure includes a cylindrical air swirler passage, also shaped by etching, through at least one other thin plate. The cylindrical air swirler passage is located in co-axial relation to the spray orifice of the plate of the fuel metering set such that fuel directed through the spray orifice passes through the air swirler passage and swirling air is imparted to the fuel such that the fuel has a swirling component of motion. At least one air feed slot is provided in fluid communication with the air swirler passage and extends in non-radial relation thereto. Air supply passages extend through the plates of the metering set and the swirler structure to feed the air feed slot in each plate of the swirler structure.

Mansour, Adel B.↗
NASA NTRS1973

Irradiation of TZM: Uranium dioxide fuel pin at 1700 K

A fuel pin clad with TZM and containing solid pellets of uranium dioxide was fission heated in a static helium-cooled capsule at a maximum surface temperature of 1700 K for approximately 1000 hr and to a total burnup of 2.0 percent of the uranium-235. The results of the postirradiation examination indicated: (1) A transverse, intergranular failure of the fuel pin occurred when the fuel pin reached 2.0-percent burnup. This corresponds to 1330 kW-hr/cu cm, where the volume is the sum of the fuel, clad, and void volumes in the fuel region. (2) The maximum swelling of the fuel pin was less than 1.5 percent on the fuel-pin diameter. (3) There was no visible interaction between the TZM clad and the UO2. (4) Irradiation at 1700 K produced a course-grained structure, with an average grain diameter of 0.02 centimeter and with some of the grains extending one-half of the thickness of the clad. (5) Below approximately 1500 K, the irradiation of the clad produced a moderately fine-grained structure, with an average grain diameter of 0.004 centimeter.

Mcdonald, G. E.↗
NASA NTRS1991

On the large scale structure of X-ray background sources

The large scale clustering of the sources responsible for the X-ray background is discussed, under the assumption of a discrete origin. The formalism necessary for calculating the X-ray spatial fluctuations in the most general case where the source density contrast in structures varies with redshift is developed. A comparison of this with observational limits is useful for obtaining information concerning various galaxy formation scenarios. The calculations presented show that a varying density contrast has a small impact on the expected X-ray fluctuations. This strengthens and extends previous conclusions concerning the size and comoving density of large scale structures at redshifts 0.5 between 4.0.

Bi, H. G.↗
NASA NTRS1978

Post heat treatment effects on double layer metal structures for VLSI applications

The realization of high yield double layer metal systems using wet chemistry processes and the ability to extend yields beyond that attainable with wet chemistry by means of post sintering processes at temperatures below 500 C for potential applications in very large scale integration structures were studied. Yields in excess of 98% and average total contact resistance of less than 150 ohms and 200 ohms were realized for a series of 560 vias of 0.5 X 0.5 mils and 0.2 X 0.2 mils in size, respectively.

Wade, T. E.↗
DOE OSTI2026

Pseudo–Jahn–Teller Distortion in a One-Dimensional π-Conjugated Polymer

Structural distortions in low-dimensional π-conjugated systems profoundly influence their electronic properties, but the control of such behavior in laterally extended systems remains challenging. Here, in this study, we demonstrate that a one-dimensional conjugated polymer─ poly -(difluorenoheptalene-ethynylene) (PDFHE)─undergoes a pronounced out-of-plane backbone distortion, equivalent to a spontaneous symmetry breaking (SSB) of its mirror symmetry. We synthesized PDFHE on noble metal surfaces and characterized its structure and electronic states using low-temperature scanning tunneling microscopy (STM). Rather than adopting a planar, high-symmetry conformation, PDFHE relaxes into nonplanar isomers stabilized by a pseudo–Jahn–Teller (PJT) distortion having mirror-odd out-of-plane character. The distortion lowers the total energy and increases the band gap, providing a concise rationale for the observed symmetry breaking. Density functional theory calculations corroborate these findings, providing a microscopic explanation for the SSB. Our results show that even in mechanically robust extended π-systems, subtle electron–lattice coupling can spontaneously drive significant structural rearrangements, even in mechanically robust extended π-systems.

conformation↗
NASA NTRS2000

Coma Morphology Due to an Extended Active Region and Implications for the Spin State of Comet Hale-Bopp

We show that the circular character of continuum structures observed in the coma of comet Hale-Bopp around the perihelion passage is most likely due to a dust jet from a large extended active region on the surface. Coma morphology due to a wide jet is different from that due to a narrow jet. The latter shows foreshortening effects due to observing geometry, wider jet produces more circular features. This circularization effect provides a self-consistent explanation for the evolution of near-perihelion coma morphology. No changes in the direction of the rotational angular momentum vector are required during this period in contrast to the models of Schleicher et al. This circularization effect also enables us to produce near-circular coma features in the S-E quadrant during 1997 late February and therefore questions the basic premise on which Sekanina bases his morphological arguments for a gravitationally bound satellite nucleus.

Samarasinha, Nalin H.↗
NASA NTRS1979

Soft X-ray spectrum and structure of the supernova remnant G65.2+5.7

The HEAO 1 low energy detectors have observed the supernova remnant G65.2+5.7 in the energy range 0.2-2.5 keV. A strong, extended source of X-ray emission is observed coincident with the eastern side of the optical filamentary structure. The characteristic temperature of the emission is in the range 2-3.8 x 10 to the 6th K, and evidence is found for line emission at about 0.8 keV in the X-ray spectrum. These observations imply a shock velocity (425 km/s) and age (about 20,000 yr) that markedly disagree with the estimates from optical and radio observations.

Mason, K. O.↗
DOE OSTI2021

Improved lithospheric attenuation structure of the Arabian Peninsula through the use of national network data

We characterize the attenuation structure of the Arabian Peninsula through the measurement of regional phase amplitudes. High-resolution is achieved by combining stations from global networks with national network data through the cooperative effort of several countries in the region, including Saudi Arabia, Oman, Iraq, and Kuwait. The result is an improved attenuation model of the crust and upper mantle for a broad frequency band that extends from 0.5 to 10 Hz. The observed attenuation is in accordance with various elements of earth structure, including plate boundary type, style of tectonism, thermo-tectonic age, and temperature. Emerging features from the model include details in the structure along the Red Sea, and improved imaging of the southern Arabian Peninsula extending north from the Gulf of Aden. Finally, the resulting attenuation model can be employed for better magnitude estimates, in isolating tectonic and structural features, and in characterizing strong ground motion in the Arabian Peninsula.

58 GEOSCIENCES↗
NASA NTRS1977

Load regulating latch

A load regulating mechanical latch is described that has a pivotally mounted latch element having a hook-shaped end with a strike roller-engaging laterally open hook for engaging a stationary strike roller. The latch element or hook is pivotally mounted in a clevis end of an elongated latch stem that is adapted for axial movement through an opening in a support plate or bracket mounted to a structural member. A coil spring is disposed over and around the extending latch stem and the lower end of the coil spring engages the support bracket. A thrust washer is removably attached to the other end of the latch stem and engages the other end of the coil spring and compresses the coil spring thereby preloading the spring and the latch element carried by the latch stem. The hook-shaped latch element has a limited degree of axial travel for loading caused by structural distortion which may change the relative positions of the latch element hook and the strike roller. Means are also provided to permit limited tilt of the latch element due to loading of the hook.

Appleberry, W. T.↗
DOE OSTI2026

Site-Selective Modification of Lanthanum Oxychloride to Modulate Halide-Ion Conduction

Design principles for solid-state halide-ion conduction remain poorly defined despite the increasing importance of halide ions as charge carriers in a variety of energy storage and electrochemical computing technologies. Here, we employ a siteselective modification strategy in which aliovalent cations are preferentially introduced at the La 3+ crystallographic site of LaOCl in the 2c Wyckoff position, enabling controlled generation of chloride vacancies and modification of lattice dynamics to enhance chloride-ion conductivity. Aliovalent substitution of La 3+ with Mg 2+ , Ca 2+ , and Sr 2+ generates charge-compensating Cl vacancies while preserving the matlockite crystal structure. X-ray excited optical luminescence measurements with Dy 3+ as a reporter chromophore evidence vacancy-derived midgap electronic states and an extended energy range of radiation-less Auger electron emission corresponding to substantial modification of electronic structure and local electrostatic potentials. Ca alloying at 8−10 at. % increases the chloride-ion conductivity by three- to 4 orders of magnitude as compared to unalloyed LaOCl, whereas comparable amounts of Sr- and Mg-alloying in LaOCl imbue less pronounced conductivity enhancements. Temperature-dependent Raman spectroscopy measurements reveal that Ca- and Sr-alloying substantially soften the La−Cl sublattice and yield a more compliant crystal lattice that can deform to accommodate Cl-ion migration. Structure solutions derived from Rietveld refinements to powder Xray diffraction reveal larger O−La−Cl bond-angle deviations and enhanced out-of-plane cation displacements for Ca- and Sr-alloyed compositions as compared to Mg-alloyed LaOCl. Such local distortions enhance chloride-ion mobility by reshaping and flattening vacancy migration energy landscapes and by modulating lattice dynamics governing anion conduction. We further illustrate that coalloying of Ca with Mg and Sr induces a nonmonotonic conductivity−defect stoichiometry relationship that can be rationalized based on cooperative interactions. Together, these results establish site-selective aliovalent alloying of LaOCl as an effective route to halide-ion solid electrolytes and provide broadly generalizable design principles for site-selective modification to induce vacancy formation and lattice softening to engender facile anion transport

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Extended Donnan-Manning theory for selective ion partition and transport in ion exchange membrane

The use of ion exchange membranes (IEMs) for electrochemical ion-ion separation leverages the selectivity of the IEMs toward like-charged species via valence difference and/or other ion membrane interactions. A mechanistic model that relates selectivity with membrane structural and chemical properties is lacking in the literature. Here, in this study, we extend the Manning’s counter-ion condensation model for describing ion partition and ion mobility inside IEMs to mixed salts scenarios. We evaluate the extended Donnan-Manning model against experimental data from literature and compare the performance the Donnan-Manning model to that of the ideal Donnan model and the Donnan-Affinity model. Our analysis shows that, despite its structural complexity, the Donnan-Manning model has less fitting parameters than the Donnan-Affinity model and generally outperforms the two other models in predicting counter-ion and co-ion partition. With the assumption of a higher mobility of condensed ions than that of uncondensed ions, the generalized Manning’s model can also predict counter-ion mobility selectivity for cation exchange membranes, but its performance for predicting mobility selectivity for anion exchange membranes is still unsatisfactory.

42 ENGINEERING↗
NASA NTRS2004

Density, Velocity and Ionization Structure in Accretion-Disc Winds

This was a project to exploit the unique capabilities of FUSE to monitor variations in the wind- formed spectral lines of the luminous, low-inclination, cataclysmic variables(CV) -- RW Sex. (The original proposal contained two additional objects but these were not approved.) These observations were intended to allow us to determine the relative roles of density and ionization state changes in the outflow and to search for spectroscopic signatures of stochastic small-scale structure and shocked gas. By monitoring the temporal behavior of blue-ward extended absorption lines with a wide range of ionization potentials and excitation energies, we proposed to track the changing physical conditions in the outflow. We planned to use a new Monte Carlo code to calculate the ionization structure of and radiative transfer through the CV wind. The analysis therefore was intended to establish the wind geometry, kinematics and ionization state, both in a time-averaged sense and as a function of time.

Sonneborn, George↗
DOE OSTI2023

Additively manufactured structure with reinforced access opening

A method and system of additively-manufacturing a structure having a reinforced access opening includes printing, via an additive printing device having at least one printer head, a portion of the structure adjacent to a support surface. The portion of the structure is printed of a cementitious material, and the printed portion of the structure defines an access opening for the structure. Moreover, the method includes providing a void of the cementitious material at a top boundary of the access opening, placing one or more reinforcement members in the void such that the one or more reinforcement members extend across the void, and continuing to print the printed portion of the structure around the void to build up the structure. Thus, the method also includes backfilling the void with a backfill material to incorporate the one or more reinforcement members within the void into the printed portion of the structure.

Li, Xiaopeng↗
NASA NTRS1999

Structure of the Soot Growth Region of Laminar Premixer Methane/Oxygen Flames

Soot is a dominant feature of hydrocarbon/air flames, affecting their reaction mechanisms and structure. As a result, soot processes affect capabilities for computational combustion as well as predictions of flame radiation and pollution emissions. Motivated by these observations, the present investigation extended past work on soot growth in laminar premixed flames, seeking to evaluate model predictions of flame structure. Xu et al. report direct measurements of soot residence times, soot concentrations, soot structure, gas temperatures and gas compositions for premixed flames similar to those studied by Harris and Weiner and Ramer et al. respectively. It was found that predictions of major stable gas species concentrations based on mechanisms of Leung and Lindstedt and Frenklach and coworkers, were in good agreement with the measurements. The results were also used to evaluate the hydrogen-abstraction/carbon-addition (HACA) soot growth mechanisms of Frenklach and coworkers and Colket and Hall. It was found that these mechanisms were effective using quite reasonable correlations for the steric factors appearing in the theories. The successful evaluation of the HACA mechanism of soot growth in Refs. 1 and 2 is encouraging but one aspect of this evaluation is a concern. In particular, H-atom concentrations play a crucial role in the HACA mechanism and it was necessary to estimate these concentrations because they were not measured directly. These estimates were made assuming local thermodynamic equilibrium between H, and H based on measured temperatures and H2 concentrations and the equilibrium constant data of Kee et al.. This approach was justified by the flame structure predictions; nevertheless, direct evaluation of equilibrium estimates of H-atom concentrations in the soot growth regions of laminar premixed flames is needed to provide more convincing proof of this behavior. Thus, the objective of the present investigation was to complete new measurements of the structure of the soot growth region of laminar premixed flames and to use these results to evaluate whether H and H2 are in thermodynamic equilibrium and to extend the earlier evaluation of predictions of concentrations of major gas species.

Xu, F.↗