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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 37 records · Page 2
All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

Size dependent behavior of Fe 3 O 4 crystals during electrochemical (de)lithiation: an in situ X-ray diffraction, ex situ X-ray absorption spectroscopy, transmission electron microscopy and theoretical investigation

Here, the iron oxide magnetite, Fe 3 O 4 , is a promising conversion type lithium ion battery anode material due to its high natural abundance, low cost and high theoretical capacity. While the close packing of ions in the inverse spinel structure of Fe 3 O 4 enables high energy density, it also limits the kinetics of lithium ion diffusion in the material. Nanosizing of Fe 3 O 4 to reduce the diffusion path length is an effective strategy for overcoming this issue and results in improved rate capability. However, the impact of nanosizing on the multiple structural transformations that occur during the electrochemical (de)lithiation reaction in Fe 3 O 4 is poorly understood. In this study, the influence of crystallite size on the lithiation-conversion mechanisms in Fe 3 O 4 is investigated using complementary X-ray techniques along with transmission electron microscopy (TEM) and continuum level simulations on electrodes of two different Fe 3 O 4 crystallite sizes. In situ X-ray diffraction (XRD) measurements were utilized to track the changes to the crystalline phases during (de)lithiation. X-ray absorption spectroscopy (XAS) measurements at multiple points during the (de)lithiation processes provided local electronic and atomic structural information. Tracking the crystalline and nanocrystalline phases during the first (de)lithiation provides experimental evidence that (1) the lithiation mechanism is non-uniform and dependent on crystallite size, where increased Li + diffusion length in larger crystals results in conversion to Fe 0 metal while insertion of Li + into spinel-Fe 3 O 4 is still occurring, and (2) the disorder and size of the Fe metal domains formed when either material is fully lithiated impacts the homogeneity of the FeO phase formed during the subsequent delithiation.

25 ENERGY STORAGE↗
DOE OSTI2021

Elucidating Cycling Rate-Dependent Electrochemical Strains in Sodium Iron Phosphate Cathodes for Na-ion Batteries

Battery electrodes materials undergo significant mechanical instabilities which affects their longevity and exert rate-limitations during the cycling process. In this study, we investigate the rate-dependent mechanical response of sodium iron phosphate (NaFePO4, NFP) cathodes during Na intercalation via galvanostatic cycling at different rates by employing digital image correlation, electrochemical methods, and mathematical model. The mechanical behaviour of the electrode shows strong dependance on the applied scan rate. At slower rates, electrode shows asymmetrical strain generation between anodic and cathodic cycles, which is attributed to the formation of cathode-electrolyte interface layers. The electrode undergoes smaller strain generation when cycled at slower rates when the same amount of Na ions is removed or inserted into the electrode. A mathematical model was developed to predict strain evolution in the composite electrode as well as the concentration profile of the Na ions in the electrode particles. Rate-dependent and time dependent factors on the strain generation in the electrode are attributed to the capacity-dependent intercalation strains, rate-dependent mismatch strains, and time-dependent irreversible strains. The combination of in situ strain measurements with the analytical model provided new insight into the electrochemically induced mechanical deformations in Na-ion cathode electrodes.

Ozdogru, Bertan↗
DOE OSTI2020

Contrasting Scale Dependence of Entrainment-Mixing Mechanisms in Stratocumulus Clouds

The apparent turbulent entrainment-mixing mechanism between clouds and surrounding air is scale-dependent; however, such scale dependence has been rarely studied, hindering development of scale-aware entrainment-mixing parameterizations. Here we extend our previous study on cumulus clouds to investigate scale dependence of entrainment-mixing processes in stratocumulus clouds during ACE-ENA and RACORO. In contrast to previous studies, two opposite scale dependencies are found: entrainment-mixing can become more homogeneous or more inhomogeneous with increasing averaging scales, which is quantified by the difference between homogeneous mixing degree at the 100 m and 10 m resolutions. A new heuristic model and two new quantities are introduced. The observations and model show that microphysical properties near and far away from droplet-free air and relative humidity of entrained air determine both the sign and strength of scale dependence, while droplet-free air fraction only affects the strength. The results shed new light on developing scale-aware parameterizations of entrainment-mixing mechanisms.

Gao, Sinan↗
DOE OSTI2021

The LISE package: solvers for static and time-dependent superfluid local density approximation equations in three dimensions

Nuclear implementation of the density functional theory (DFT) is at present the only microscopic framework applicable to the whole nuclear landscape. The extension of DFT to superfluid systems in the spirit of the Kohn-Sham approach, the superfluid local density approximation (SLDA) and its extension to time-dependent situations, time-dependent superfluid local density ap- proximation (TDSLDA), have been extensively used to describe various static and dynamical problems in nuclear physics, neutron star crust, and cold atom systems. In this paper, we present the codes that solve the static and time-dependent SLDA equations in three-dimensional coordinate space without any symmetry restriction. These codes are fully parallelized with the message passing interface (MPI) library and take advantage of graphic processing units (GPU) for accelerating execution. The dynamic codes have checkpoint/restart capabilities and for initial conditions one can use any generalized Slater determinant type of wave function. The code can describe a large number of physical problems: nuclear fission, collisions of heavy ions, the interaction of quantized vor- tices with nuclei in the nuclear star crust, excitation of superfluid fermion systems by time dependent external fields, quantum shock waves, domain wall generation and propagation, the dynamics of the Anderson-Bogoliubov-Higgs mode, dynamics of fragmented condensates, vortex rings dynamics, generation and dynamics of quantized vortices, their crossing and recombinations and the incipient phases of quantum turbulence.

Jin, Shi↗
DOE OSTI2016

Prospects for detection of target-dependent annual modulation in direct dark matter searches

Earth's rotation about the Sun produces an annual modulation in the expected scattering rate at direct dark matter detection experiments. The annual modulation as a function of the recoil energy E R imparted by the dark matter particle to a target nucleus is expected to vary depending on the detector material. However, for most interactions a change of variables from E R to v min , the minimum speed a dark matter particle must have to impart a fixed E R to a target nucleus, produces an annual modulation independent of the target element. We recently showed that if the dark matter-nucleus cross section contains a non-factorizable target and dark matter velocity dependence, the annual modulation as a function of v min can be target dependent. Here we examine more extensively the necessary conditions for target-dependent modulation, its observability in present-day experiments, and the extent to which putative signals could identify a dark matter-nucleus differential cross section with a non-factorizable dependence on the dark matter velocity.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Dynamic Approach to Dependency Analysis in Human Reliability Analysis: Application in a Stream Generator Tube Rupture Scenario

Dependency analysis in human reliability analysis (HRA) is a method of adjusting the failure probability of a given action by considering the impact of the action preceding it. It plays a role in reasonably accounting for human actions in the context of probabilistic safety assessments (PSAs), preventing PSA results from being estimated too optimistically based on the HRA results. Nevertheless, the existing dependency methods present a couple of challenges in that the quantification approaches rarely explain the adjustment of human error probabilities (HEPs). For this reason, the authors’ previous research has pointed out challenges of the existing dependency approaches and conceptually, theoretically proposed a performance shaping factor (PSF)-based dynamic dependency analysis method for HRA in order to complement the existing dependency methods. The current paper explores the latest version of the method and guidance for applying it to a steam generator tube rupture (SGTR) scenario.

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2015

Latitudinal and energy dependence of energetic neutral atom spectral indices measured by the Interstellar Boundary Explorer

We investigate the latitudinal and energy dependence of the globally distributed 0.5–6 keV energetic neutral atom (ENA) spectra measured by the Interstellar Boundary Explorer (IBEX) during the first 3 yrs of the mission. Our results are: (1) the ENA spectral indices at the two lowest energies (0.89 and 1.47 keV) exhibit no clear trend with ecliptic latitude θ, while those at ∼2.29 and ∼3.41 keV exhibit a clear latitudinal pattern; flatter spectra occur above 60° latitude and steeper spectra occur ±30° of the equator. (2) The latitudinal dependence of the spectral indices at different energies can be represented by the cosine function γ=a{sub 0}+a{sub 1}cos(a{sub 2}θ) with unique offsets, amplitudes, and phase angles; the higher energy ENA indices transition to successively larger amplitudes within ±45° of the equator. Our results confirm the previously reported latitudinal organization of the ENA spectra and their remarkable similarity to that of the solar wind (SW) speed observed by Ulysses in the inner heliosphere. While earlier studies showed that the ∼0.5–6 keV globally distributed ENA spectral indices could be represented as single power laws over much of the sky, our new results indicate that this is an over-simplification because the spectral indices have an energy and latitude dependence. This dependence is an important factor that must be taken into consideration by models and simulations that seek to map the IBEX ENA observations back to the latitudinal profile of the SW speed structure observed in the inner heliosphere.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2017

IR-safe and UV-safe integrands in the EFTofLSS with exact time dependence

Because large-scale structure surveys may very well be the next leading sources of cosmological information, it is important to have a precise understanding of the cosmological observables; for this reason, the Effective Field Theory of Large-Scale Structure (EFTofLSS) was developed. So far, most results in the EFTofLSS have used the so-called Einstein-de Sitter approximation, an approximation of the time dependence which is known to be accurate to better than one percent. However, in order to reach even higher accuracy, the full time dependence must be used. The computation with exact time dependence is sensitive to both infrared (IR) and ultraviolet (UV) effects in the loop integrands, and while these effects must cancel because of diffeomorphism invariance, they make numerical computation much less efficient. We provide a formulation of the one-loop, equal-time exact-time-dependence power spectrum of density perturbations which is manifestly free of these spurious IR and UV divergences at the level of the integrand. We extend our results to the total matter mode with clustering quintessence, show that IR and UV divergences cancel, and provide the associated IR- and UV-safe integrand. This also establishes that the consistency conditions are satisfied in this system. In conclusion, we then use our one-loop result to do an improved precision comparison of the two-loop dark-matter power spectrum with the Dark Sky N-body simulation.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2018

Temperature Dependent n-Type Self Doping in Nominally 19-Electron Half-Heusler Thermoelectric Materials

The discovery of a semiconducting ground state X y YZ (y = 0.8 or 0.75) in nominally 19-electron half-Heusler materials warrants a closer look at their apparently metallic properties that often make them good thermoelectric (TE) materials. Here, by systematically investigating the temperature dependence of off-stoichiometry (x) in V 0.8+x CoSb, Nb 0.8+x CoSb, and Ti 0.75+x NiSb it is found that x invariably increases with increasing temperature, leading to an n-type self-doping behavior. In addition, there is also a large phase width (range of x) associated with each phase that is temperature dependent. Thus, unlike in typical 18-electron half-Heuslers (e,g, TiNiSn), the temperature dependence of vacancy and carrier concentration (n) in nominally 19-electron half-Heuslers links its transport properties to synthesis conditions. The temperature dependence of x and n are understood using density functional theory based defect energies (E d ) and phase diagrams. E d are calculated for 21 systems which can be used in predicting solubility in this family of compounds. Using this simple strategy, suitable composition and temperature synthesis conditions are devised for obtaining an optimized n to engineer TE properties in phase-pure V 0.8+x CoSb, and the previously unexplored Ta 0.8+x CoSb.

19-electron half-Heuslers↗
DOE OSTI2023

General Kinetic Model for pH Dependence of Proton-Coupled Electron Transfer: Application to an Electrochemical Water Oxidation System

The pH dependence of proton-coupled electron transfer (PCET) reactions, which are critical to many chemical and biological processes, is a powerful probe for elucidating their fundamental mechanisms. Herein, a general, multichannel kinetic model is introduced to describe the pH dependence of both homogeneous and electrochemical PCET reactions. According to this model, a weak pH dependence can arise from the competition among multiple sequential and concerted PCET channels involving different forms of the redox species, such as protonated and deprotonated forms, as well as different proton donors and acceptors. The contribution of each channel is influenced by the relative populations of the reactant species, which often depend strongly on pH, leading to complex pH dependence of PCET apparent rate constants. This model is used to explain the origins of the experimentally observed weak pH dependence of the electrochemical PCET apparent rate constant for a ruthenium-based water oxidation catalyst attached to a tin-doped In2O3 (ITO) surface. The weak pH dependence is found to arise from the intrinsic differences in the rate constants of participating channels and the dependence of their relative contributions on pH. This model predicts that the apparent maximum rate constant will become pH-independent at higher pH, which is confirmed by experimental measurements. Our analysis also suggests that the dominant channels are electron transfer at lower pH and sequential PCET via electron transfer followed by fast proton transfer at higher pH. Furthermore, this work highlights the importance of considering multiple competing channels simultaneously for PCET processes.

Catalysts↗
DOE OSTI2017

Predicting grid-size-dependent fracture strains of DP980 with a microstructure-based post-necking model

Ductile fracture is a local phenomenon, and it is well established that fracture strain levels depend on both stress triaxiality and the resolution (grid size) of strain measurements. Two-dimensional plane strain post-necking models with different representative volume element (RVE) sizes are used to predict the size-dependent fracture strain of a commercial dual-phase steel, DP980. The models are generated from the actual microstructures, and the individual phase flow properties and literature-based individual phase damage parameters for the Johnson-Cook model are used for ferrite and martensite. A monotonic relationship is predicted: the smaller the model size, the higher the fracture strain. Thus, a general framework is developed to quantify the size-dependent fracture strains for multiphase materials. In addition to the RVE sizes, the influences of intrinsic microstructure features, i.e., the flow curve and fracture strains of the two constituent phases, on the predicted fracture strains also are examined. Application of the derived fracture strain versus RVE size relationship is demonstrated with large clearance trimming simulations with different element sizes.

Cheng, G. (ORCID:0000000268604420)↗
DOE OSTI2017

WIREFRAME: Supporting Data-dependent Parallelism through Dependency Graph Execution in GPUs

GPUs lack fundamental support for data-dependent parallelism and synchronization. While CUDA Dynamic Parallelism signals progress in this direction, many limitations and challenges still re-main. This paper introducesWireframe, a hardware-software solution that enables generalized support for data-dependent parallelism and synchronization. Wireframe enables applications to naturally express execution dependencies across different thread blocks through a dependency graph abstraction at run-time, which is sent to the GPU hardware at kernel launch. At run-time, the hardware enforces the dependencies specified in the dependency graph through a dependency-aware thread block scheduler. Overall, Wireframe is able to improve total execution time up to 65.20% with an average of 45.07%.

Abdolrashidi, AmirAli↗
NASA NTRS1992

DEPEND: A simulation-based environment for system level dependability analysis

The design and evaluation of highly reliable computer systems is a complex issue. Designers mostly develop such systems based on prior knowledge and experience and occasionally from analytical evaluations of simplified designs. A simulation-based environment called DEPEND which is especially geared for the design and evaluation of fault-tolerant architectures is presented. DEPEND is unique in that it exploits the properties of object-oriented programming to provide a flexible framework with which a user can rapidly model and evaluate various fault-tolerant systems. The key features of the DEPEND environment are described, and its capabilities are illustrated with a detailed analysis of a real design. In particular, DEPEND is used to simulate the Unix based Tandem Integrity fault-tolerance and evaluate how well it handles near-coincident errors caused by correlated and latent faults. Issues such as memory scrubbing, re-integration policies, and workload dependent repair times which affect how the system handles near-coincident errors are also evaluated. Issues such as the method used by DEPEND to simulate error latency and the time acceleration technique that provides enormous simulation speed up are also discussed. Unlike any other simulation-based dependability studies, the use of these approaches and the accuracy of the simulation model are validated by comparing the results of the simulations, with measurements obtained from fault injection experiments conducted on a production Tandem Integrity machine.

Goswami, Kumar↗
DOE OSTI2014

Stokes' theorem, gauge symmetry and the time-dependent Aharonov-Bohm effect

Stokes' theorem is investigated in the context of the time-dependent Aharonov-Bohm effect—the two-slit quantum interference experiment with a time varying solenoid between the slits. The time varying solenoid produces an electric field which leads to an additional phase shift which is found to exactly cancel the time-dependent part of the usual magnetic Aharonov-Bohm phase shift. This electric field arises from a combination of a non-single valued scalar potential and/or a 3-vector potential. The gauge transformation which leads to the scalar and 3-vector potentials for the electric field is non-single valued. This feature is connected with the non-simply connected topology of the Aharonov-Bohm set-up. The non-single valued nature of the gauge transformation function has interesting consequences for the 4-dimensional Stokes' theorem for the time-dependent Aharonov-Bohm effect. An experimental test of these conclusions is proposed.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Energy Dependence of Fission Product Yields from {sup 235}U, {sup 238}U and {sup 239}Pu for Incident Neutron Energies Between 0.5 and 14.8 MeV

Fission Product Yields (FPY) have historically been one of the most observable features of the fission process. They are known to have strong variations that are dependent on the fissioning species, the excitation energy, and the angular momentum of the compound system. However, consistent and systematic studies of the variation of these FPY with energy have proved challenging. This is caused primarily by the nature of the experiments that have traditionally relied on radiochemical procedures to isolate specific fission products. Although radiochemical procedures exist that can isolate all products, each element presents specific challenges and introduces varying degrees of systematic errors that can make inter-comparison of FPY uncertain. Although of high importance in fields such as nuclear forensics and Stockpile Stewardship, accurate information about the energy dependence of neutron induced FPY are sparse, due primarily to the lack of suitable monoenergetic neutron sources. There is a clear need for improved data, and to address this issue, a collaboration was formed between Los Alamos National Laboratory (LANL), Lawrence Livermore National Laboratory (LLNL) and the Triangle Universities Nuclear Laboratory (TUNL) to measure the energy dependence of FPY for {sup 235}U, {sup 238}U and {sup 239}Pu. The measurements have been performed at TUNL, using a 10 MV Tandem Van de Graaff accelerator to produce monoenergetic neutrons at energies between 0.6 MeV to 14.8 MeV through a variety of reactions. The measurements have utilized a dual-fission chamber, with thin (10-100 μg/cm2) reference foils of similar material to a thick (100-400 mg) activation target held in the center between the chambers. This method allows for the accurate determination of the number of fissions that occurred in the thick target without requiring knowledge of the fission cross section or neutron fluence on target. Following activation, the thick target was removed from the dual-fission chamber and gamma-ray counted using shielded HPGe detectors for a period of 1-2 months to determine the yield of various fission products. To the extent possible all irradiation and counting procedures were kept the same to minimize sources of systematic errors. FPY have been determined at incident neutron energies of 0.6, 1.4, 2.4, 3.5, 4.6, 5.5, 8.9 and 14.8 MeV.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2016

Dependence of nuclear quadrupole resonance transitions on the electric field gradient asymmetry parameter for nuclides with half-integer spins

Allowed transition energies and eigenstate expansions have been calculated and tabulated in numerical form as functions of the electric field gradient asymmetry parameter for the zero field Hamiltonian of quadrupolar nuclides with I=3/2,5/2,7/2, and 9/2. These results are essential to interpret nuclear quadrupole resonance (NQR) spectra and extract accurate values of the electric field gradient tensors. Applications of NQR methods to studies of electronic structure in heavy element systems are proposed.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2018

Temperature-dependent selective oxidation processes for Ni-5Cr and Ni-4Al

The selective oxidation of Ni-5Cr and Ni-4Al alloys is evaluated during high (800°C) and low (420°C) temperature exposures with the oxygen partial pressure moderated by a Ni/NiO powder buffer. Internal oxidation of Cr and Al is observed throughout the matrix and at grain boundaries at 800°C accompanied by the ejection of Ni onto the surface for both. At 420°C, matrix internal oxidation was eliminated and only Ni-4Al exhibited intergranular (IG) oxidation. Surprisingly, a protective surface oxide rapidly formed for Ni-5Cr blocking IG oxidation. This is contradictory to results in 330–360°C hydrogenated water environments where both alloys show IG oxidation.

Ni-based alloys, preferential intergranular oxidat↗