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NASA NTRS1987

Characteristics of GaAs with inverted thermal conversion

GaAs crystals exhibiting inverted thermal conversion (ITC) of resistivity were investigated in conjunction with standard semiinsulating (SI) GaAs regarding characteristics important in device processing. It was established that dislocation density and Si implant activation are unaffected by transformation to the ITC state. However, in ITC GaAs the controlled increase of the EL2 (native midgap donor) concentration during annealing makes it possible to attain resistivities one order of magnitude greater (e.g., about 10 to the 9th ohm cm of 300 K) than those attained in standard SI GaAs (e.g., 10 to the 7th-10 to the 8th ohm cm).

Kang, C. H.↗

NASA NTRS1988

Polarization of microwave noise source radiation in the 30 GHz to 300 GHz range

Radiation spectra have been obtained in order to calculate the frequency bandwidth and polarization of three microwave noise sources. Results were obtained in the 1-10-mm wavelength region using a lamellar grating Fourier transform spectrometer and a helium-cooled bolometer detector. A secondary transmission region was found to have an input current as well as a polarization dependence, despite the directional output of the waveguide antenna.

Poutous, M. K.↗

NASA NTRS1987

Numerical solutions of the compressible 3-D boundary-layer equations for aerospace configurations with emphasis on LFC

The application of stability theory in Laminar Flow Control (LFC) research requires that density and velocity profiles be specified throughout the viscous flow field of interest. These profile values must be as numerically accurate as possible and free of any numerically induced oscillations. Guidelines for the present research project are presented: develop an efficient and accurate procedure for solving the 3-D boundary layer equation for aerospace configurations; develop an interface program to couple selected 3-D inviscid programs that span the subsonic to hypersonic Mach number range; and document and release software to the LFC community. The interface program was found to be a dependable approach for developing a user friendly procedure for generating the boundary-layer grid and transforming an inviscid solution from a relatively coarse grid to a sufficiently fine boundary-layer grid. The boundary-layer program was shown to be fourth-order accurate in the direction normal to the wall boundary and second-order accurate in planes parallel to the boundary. The fourth-order accuracy allows accurate calculations with as few as one-fifth the number of grid points required for conventional second-order schemes.

Harris, Julius E.↗

NASA NTRS1995

The scheme machine: A case study in progress in design derivation at system levels

The Scheme Machine is one of several design projects of the Digital Design Derivation group at Indiana University. It differs from the other projects in its focus on issues of system design and its connection to surrounding research in programming language semantics, compiler construction, and programming methodology underway at Indiana and elsewhere. The genesis of the project dates to the early 1980's, when digital design derivation research branched from the surrounding research effort in programming languages. Both branches have continued to develop in parallel, with this particular project serving as a bridge. However, by 1990 there remained little real interaction between the branches and recently we have undertaken to reintegrate them. On the software side, researchers have refined a mathematically rigorous (but not mechanized) treatment starting with the fully abstract semantic definition of Scheme and resulting in an efficient implementation consisting of a compiler and virtual machine model, the latter typically realized with a general purpose microprocessor. The derivation includes a number of sophisticated factorizations and representations and is also deep example of the underlying engineering methodology. The hardware research has created a mechanized algebra supporting the tedious and massive transformations often seen at lower levels of design. This work has progressed to the point that large scale devices, such as processors, can be derived from first-order finite state machine specifications. This is roughly where the language oriented research stops; thus, together, the two efforts establish a thread from the highest levels of abstract specification to detailed digital implementation. The Scheme Machine project challenges hardware derivation research in several ways, although the individual components of the system are of a similar scale to those we have worked with before. The machine has a custom dual-ported memory to support garbage collection. It consists of four tightly coupled processes--processor, collector, allocator, memory--with a very non-trivial synchronization relationship. Finally, there are deep issues of representation for the run-time objects of a symbolic processing language. The research centers on verification through integrated formal reasoning systems, but is also involved with modeling and prototyping environments. Since the derivation algebra is basd on an executable modeling language, there is opportunity to incorporate design animation in the design process. We are looking for ways to move smoothly and incrementally from executable specifications into hardware realization. For example, we can run the garbage collector specification, a Scheme program, directly against the physical memory prototype, and similarly, the instruction processor model against the heap implementation.

Johnson, Steven D.↗

NASA NTRS1998

New Spray Bar System Installed in NASA Lewis' Icing Research Tunnel

NASA Lewis Research Center's Icing Research Tunnel (IRT) is the world's largest refrigerated wind tunnel dedicated to the study of aircraft icing. In the IRT, natural icing conditions are duplicated to test the effects of in-flight icing on actual aircraft components and on scale models of airplanes and helicopters. The IRT's ability to reproduce a natural icing cloud was significantly improved with the recent installation of a new spray bar system. It is the spray bar system that transforms the low-speed wind tunnel into an icing wind tunnel by producing microscopic droplets of water and injecting them into the wind tunnel air stream in order to accurately simulate cloud moisture.

Irvine, Thomas B.↗

NASA NTRS1994

Full-wave and half-wave rectification in second-order motion perception

Microbalanced stimuli are dynamic displays which do not stimulate motion mechanisms that apply standard (Fourier-energy or autocorrelational) motion analysis directly to the visual signal. In order to extract motion information from microbalanced stimuli, Chubb and Sperling [(1988) Journal of the Optical Society of America, 5, 1986-2006] proposed that the human visual system performs a rectifying transformation on the visual signal prior to standard motion analysis. The current research employs two novel types of microbalanced stimuli: half-wave stimuli preserve motion information following half-wave rectification (with a threshold) but lose motion information following full-wave rectification; full-wave stimuli preserve motion information following full-wave rectification but lose motion information following half-wave rectification. Additionally, Fourier stimuli, ordinary square-wave gratings, were used to stimulate standard motion mechanisms. Psychometric functions (direction discrimination vs stimulus contrast) were obtained for each type of stimulus when presented alone, and when masked by each of the other stimuli (presented as moving masks and also as nonmoving, counterphase-flickering masks). RESULTS: given sufficient contrast, all three types of stimulus convey motion. However, only one-third of the population can perceive the motion of the half-wave stimulus. Observers are able to process the motion information contained in the Fourier stimulus slightly more efficiently than the information in the full-wave stimulus but are much less efficient in processing half-wave motion information. Moving masks are more effective than counterphase masks at hampering direction discrimination, indicating that some of the masking effect is interference between motion mechanisms, and some occurs at earlier stages. When either full-wave and Fourier or half-wave and Fourier gratings are presented simultaneously, there is a wide range of relative contrasts within which the motion directions of both gratings are easily determinable. Conversely, when half-wave and full-wave gratings are combined, the direction of only one of these gratings can be determined with high accuracy. CONCLUSIONS: the results indicate that three motion computations are carried out, any two in parallel: one standard ("first order") and two non-Fourier ("second-order") computations that employ full-wave and half-wave rectification.

Motion Perception/physiology↗

NASA NTRS1973

Long-term motion in a restricted problem of rotational motion

A method of general perturbations, based on the use of Lie series to generate approximate canonical transformations, is applied to study the long-term effects of gravity-gradient torque and orbital evolution on the rotational motion of a triaxial, rigid satellite. The center of mass of the satellite is constrained to move in an elliptic orbit about an attracting point mass. The orbit, which has a constant inclination, is constrained to precess and spin with constant rates. The method of general perturbations is used to obtain the Hamiltonian for the nonresonant secular and long-period rotational motion of the satellite to second order in n/omega sub 0, where n is the orbital mean motion of the center of mass and omega sub 0 is a reference value of the magnitude of the satellite's rotational angular velocity. The differential equations derivable from the transformed Hamiltonian are integrable, and the solution for the long-term motion may be expressed in terms of Jacobian elliptic functions and elliptic integrals. Geometrical aspects of the long-term rotational motion are discussed, and a comparison of theoretical results with observations is made.

Cochran, J. E.↗

DOE OSTI2020

Shuffling mode competition leads to directionally anisotropic mobility of faceted Σ11 boundaries in fcc metals

Faceted grain boundaries can migrate in interesting and unexpected ways. For example, faceted Σ11 <110> tilt grain boundaries were observed to exhibit mobility values that could be strongly dependent on the direction of migration. In order to understand whether this directionally-anisotropic mobility is a general phenomenon and to isolate mechanistic explanations for this behavior, molecular dynamics simulations of bicrystals evolved under an artificial driving force are used to study interface migration for a range of boundary plane inclination angles and temperatures in multiple face centered cubic metals (Al, Ni, and Cu). We find that directionally anisotropic mobility is active in a large fraction of these boundaries in Ni and Cu and should therefore impact the coarsening of polycrystalline materials. On the other hand, no such anisotropy is observed in any of the Al boundaries, showing that this behavior is material-dependent. Migration of the faceted boundaries is accomplished through transformation events at facet nodes and incommensurate boundary plane facets, which are termed shuffling modes. Three major shuffling modes have been identified, namely Shockley shuffling, slip plane shuffling, and disordered shuffling. A shift from the first two ordered modes to the third disordered mode is found to be responsible for reducing or removing directionally-anisotropic mobility, especially at the highest temperatures studied.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Correlation of Oxygen Anion Redox Activity to In‐Plane Honeycomb Cation Ordering in Na x Ni y Mn 1− y O 2 Cathodes

Sodium‐ion batteries (SIBs) are one of the most promising next‐generation energy storage systems because of their abundant and low‐cost component materials. However, the lower energy density of SIBs compared with lithium‐ion batteries diminishes their practical value proposition. Among the many sodium‐based cathodes, layered transition metal oxides with high sodium content have energy densities comparable with the lithium‐ion battery technology. When charged above 4.1 V, the sodium‐based cathodes often undergo transformations because the activation of oxygen anion redox causes irreversible oxygen release, transition metal ion migration, lattice distortion, and rapid capacity decay. Here, in situ gas analysis is performed to evaluate the lattice oxygen anion redox activity in Na x Ni y Mn 1− y O 2 cathodes with P2 and O3 structural orderings. Operando X‐ray diffraction and neutron diffraction are performed to assess the structural changes related to lattice oxygen redox and transition metal ion migration in Na x Ni y Mn 1− y O 2 cathodes. The results unveil that in‐plane honeycomb cationic ordering can help suppress oxygen anion redox activity, which is critical for the future design of layered transition metal oxide cathodes that are prone to achieve high‐energy for durable SIBs.

25 ENERGY STORAGE↗

DOE OSTI2021

Mineralogical and microstructural alterations in a portland cement paste after an accelerated decalcification process

Cement paste leaching and concomitant decalcification is a common cause of concrete structure deterioration. Such alterations entail microstructural changes that condition concrete durability. This study analysed those changes in cement pastes exposed to accelerated decalcification, layer-by-layer, from the surface in contact with the leaching agent, 6 M NH{sub 4}NO{sub 3,} to the unaltered area. The microstructural changes were analysed with BSEM, MIP and BET whilst the mineralogical and nanostructural alterations in each layer were assessed with XRD, FTIR, {sup 29}Si and {sup 27}Al MAS NMR and BSD. Decalcification affected not only portlandite and CSH gel, but also the anhydrous clinker and ettringite, inducing major micro- and nano-structural changes, particularly in the two layers closest to the leaching agent. CSH gel decalcification was more intense in the outer layers where long chain gels co-existed with silicon rich gels. BDS, in turn, revealed differences between the amount of bound water in the surface interfacing with the leaching agent and in the leaching front. More specifically, larger numbers of water molecules were tightly bound to silanol groups in the outer, whereas hydroxyl group distribution was more orderly in the inner layers.

36 MATERIALS SCIENCE↗

NASA NTRS1994

Fourth order difference methods for hyperbolic IBVP's

Fourth order difference approximations of initial-boundary value problems for hyperbolic partial differential equations are considered. We use the method of lines approach with both explicit and compact implicit difference operators in space. The explicit operator satisfies an energy estimate leading to strict stability. For the implicit operator we develop boundary conditions and give a complete proof of strong stability using the Laplace transform technique. We also present numerical experiments for the linear advection equation and Burgers' equation with discontinuities in the solution or in its derivative. The first equation is used for modeling contact discontinuities in fluid dynamics, the second one for modeling shocks and rarefaction waves. The time discretization is done with a third order Runge-Kutta TVD method. For solutions with discontinuities in the solution itself we add a filter based on second order viscosity. In case of the non-linear Burger's equation we use a flux splitting technique that results in an energy estimate for certain different approximations, in which case also an entropy condition is fulfilled. In particular we shall demonstrate that the unsplit conservative form produces a non-physical shock instead of the physically correct rarefaction wave. In the numerical experiments we compare our fourth order methods with a standard second order one and with a third order TVD-method. The results show that the fourth order methods are the only ones that give good results for all the considered test problems.

Gustafsson, Bertil↗

DOE OSTI2020

Formation and energetics of amorphous rare earth (RE) carbonates in the RE 2 O 3 –CO 2 –H 2 O system

Amorphous materials are of interest in the genesis of crystalline solids. They are often the first to precipitate from supersaturated solutions and are in the nanometer size range, transforming into a nanocrystalline metastable phase, and then to thermodynamically stable phases. One must seek knowledge of the composition, structure, thermodynamics, kinetics, and reaction pathways that relate the amorphous and crystalline phases. The subject of this study is the amorphous phases in the system RE 2 O 3 -CO 2 –H 2 O (RE- La, Nd, Dy,Yb). They were synthesized via direct precipitation and urea hydrolysis, and characterized by powder XRD, DTA with mass spectrometric analysis of the evolved gases. Phases have the non-stoichiometric composition RE 2 O 3 ·xCO 2 ·yH 2 O (1 < x < 3, 3 < y <7), which is different from that of crystalline simple carbonates and hydroxycarbonates. Thus we consider them to be amorphous precursors, rather than amorphous carbonates. High temperature oxide melt solution calorimetry in molten sodium molybdate solvent was used to derive their enthalpies of formation from oxides and elements. Increase of energetic stability per mole of RE 2 O 3 compounds occurs in the order: RE 2 O 3 → 2RE(OH)3→ 2REO(OH) → RE 2 O 2 CO 3 → Amorphous precursor → 2(REOHCO 3 ) → RE 2 (CO 3 ) 3 ·yH 2 O. We calculated the enthalpies of possible transformations of amorphous precursors to crystalline phases and conclude that thermodynamics determines the dependence of the crystallizing products on the temperature and partial pressure of CO 2 and H 2 O. Amorphous precursors are clearly intermediate in the synthesis, and ternary phases containing both H 2 O and CO 2 compete with each other in terms of thermodynamic stability. The energy landscape obtained here will allow one to directly synthesize specific products and control their functionality.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Rapid mapping of electrochemical processes in energy-conversion devices

Electrochemical impedance spectroscopy (EIS) is ubiquitously applied to identify physicochemical processes governing the performance of energy-conversion devices. However, deconvolution and interpretation of impedance phenomena are limited by measurement throughput and a dearth of scalable analysis methods. Here, we demonstrate an approach to quickly collect and coherently analyze large volumes of electrochemical data. In this study, we accelerate impedance characterization by combining rapid measurements in time and frequency domains, which are interpretably transformed using the distribution of relaxation times (DRT) and a new distribution of phasances (DOP) model. This method provides excellent agreement with EIS and decreases measurement time by an order of magnitude. High-throughput spectra are then distilled into detailed electrochemical maps. This approach is applied to a Li-ion battery and a protonic ceramic electrochemical cell as practical case studies, demonstrating how mapping can richly characterize physicochemical relationships that are difficult to decipher with conventional measurement and analysis methods.

25 ENERGY STORAGE↗

DOE OSTI2021

The effects of free surfaces on deformation twinning in HCP metals

Deformation twinning is a predominant mode of plastic deformation for hexagonal close packed metals, like Mg and Ti. The heterogenous microstructure and the local stresses associated with twinning play a key role in their mechanical response and fracture. Surface analyses, like electron microscopy, are frequently employed to spatially map microstructure and micromechanical fields in order to study twinning behavior. However, these measurements are inherently influenced by the vicinity of the free surface. In this work, an elasto-visco-plastic fast-Fourier-transform (EVP-FFT) polycrystal modeling approach is employed to investigate the effects of free surfaces on twin development before and after loading. We compare calculated micromechanical fields on free surfaces with those calculated inside the bulk and, in some cases, experimental surface measurements. The results indicate that the creation of free surfaces can promote twin propagation and growth and can influence twin morphology by causing a twin lamella to become larger, more blunted and irregular. The structure along the twin boundaries are also affected, due to the higher driving stresses that extend prismatic-basal and basal-prismatic facets. Furthermore, free surfaces invoke different slip activities in the twin and the surrounding parent crystal by enhancing basal, prismatic and pyramidal slip in some localized regions, while reducing slip in others. We demonstrate that the simulated free-surface effects lead to better qualitative and quantitative agreement with experimental measurements from scanning electron microscopy and digital image correlation.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Unraveling Anion-Specific Inhibition and Structural Modulation of Gibbsite Crystallization: Implications for Aluminum Mobility in Natural and Engineered Systems

Gibbsite (α-Al(OH) 3 , sometimes designated as γ-Al(OH) 3 ) plays a crucial role in the chemistry of aluminum in the environment and industry, yet its crystallization behavior under multianionic conditions is not well understood. Here, in this study, we investigate how six common anions─fluoride (F – ), chloride (Cl – ), bromide (Br – ), nitrate (NO 3 – ), sulfate (SO 4 2– ), and phosphate (PO 4 3– )─influence the mineralization, structure, and morphology of gibbsite at room temperature. The results show that PO 4 3– , SO 4 2– , and F – strongly inhibit gibbsite formation, stabilizing amorphous or alternative crystalline phases such as nordstrandite and cryolite. On the contrary, Cl – , Br – , and NO 3 – allow partial to complete crystallization of gibbsite without significant morphological changes. Solid-state 27 Al magic angle spinning nuclear magnetic resonance provides crucial insight into aluminum coordination environments in both crystalline and amorphous phases, distinguishing between octahedral, pentahedral, and tetrahedral Al species. The density functional theory calculations reveal a direct correlation between the Al–X bond strength and the inhibition of crystallization, following the order: PO 4 3– > SO 4 2– > F – > NO 3 – > Cl – > Br – . These findings offer molecular-scale insights into anion-specific effects on aluminum hydroxide nucleation and transformation, improving the understanding of gibbsite formation and aluminum cycling in soils, phosphate retention, contaminant immobilization, and waste treatment strategies in nuclear and industrial settings. These insights can also guide the controlled synthesis of aluminum hydroxide materials with tailored crystallinity and morphology via liquid-assisted methods.

Anions effect↗

DOE OSTI2022

A quantum hamiltonian simulation benchmark

Hamiltonian simulation is one of the most important problems in quantum computation, and quantum singular value transformation (QSVT) is an efficient way to simulate a general class of Hamiltonians. However, the QSVT circuit typically involves multiple ancilla qubits and multi-qubit control gates. In order to simulate a certain class of n-qubit random Hamiltonians, we propose a drastically simplified quantum circuit that we refer to as the minimal QSVT circuit, which uses only one ancilla qubit and no multi-qubit controlled gates. We formulate a simple metric called the quantum unitary evolution score (QUES), which is a scalable quantum benchmark and can be verified without any need for classical computation. Under the globally depolarized noise model, we demonstrate that QUES is directly related to the circuit fidelity, and the potential classical hardness of an associated quantum circuit sampling problem. Under the same assumption, theoretical analysis suggests there exists an ‘optimal’ simulation time t opt ≈ 4.81, at which even a noisy quantum device may be sufficient to demonstrate the potential classical hardness.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2021

Revisiting metal fluorides as lithium-ion battery cathodes

Metal fluorides, promising lithium-ion battery cathode materials, have been classified as conversion materials due to the reconstructive phase transitions widely presumed to occur upon lithiation. We challenge this view by studying FeF 3 using X-ray total scattering and electron diffraction techniques that measure structure over multiple length scales coupled with density functional theory calculations, and by revisiting prior experimental studies of FeF 2 and CuF 2 . Metal fluoride lithiation is instead dominated by diffusion-controlled displacement mechanisms, and a clear topological relationship between the metal fluoride F- sublattices and that of LiF is established. Initial lithiation of FeF3 forms FeF2 on the particle's surface, along with a cation-ordered and stacking-disordered phase, A-Li x Fe y F 3 , which is structurally related to alpha-/beta-LiMn 2+ Fe 3+ F 6 and which topotactically transforms to B- and then C-Li x Fe y F 3 , before forming LiF and Fe. Lithiation of FeF 2 and CuF 2 results in a buffer phase between FeF 2 /CuF 2 and LiF. Overall, the resulting principles will aid future developments of a wider range of isomorphic metal fluorides.

25 ENERGY STORAGE↗

DOE OSTI2022

Dynamic compression of Ce and Pr with millisecond time-resolved X-ray diffraction

Abstract Both cerium (Ce) and praseodymium (Pr) undergo a volume collapse transition under compression that originate from similar electronic mechanisms. Yet the outcome could not be more different. In the case of Ce with one affected 4f electron the volume collapse leaves the crystal symmetry intact, whereas for Pr with two 4f electrons the crystal symmetry changes from a distorted face centered cubic structure to a lower symmetry orthorhombic structure. In this paper, we present a study of the effect of strain/compression rate spanning nearly 4 orders of magnitude on the volume collapse phase transitions in Ce and Pr. These dynamic compression experiments in a diamond anvil cell also reveal kinetic differences between the phase transformations observed in these two materials. The transition cannot be overdriven in pressure in Ce, which indicates a fast kinetic process, whereas fast compression rates in Pr lead to a shift of the phase boundary to higher pressures, pointing to slower kinetics possibly due to the realization of a new crystal structure.

36 MATERIALS SCIENCE↗