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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 1,783 records · Page 99
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

The application of cinematic rendering to CT evaluation of upper tract urothelial tumors: principles and practice

Upper tract urothelial carcinoma (UTUC) is a relatively uncommon but aggressive genitourinary malignancy for which multi-phase contrast-enhanced computed tomography (CT) plays an important role in evaluation and staging. 3D imaging with maximum intensity projection (MIP) and volume-rendered (VR) images has been described as a useful means of evaluating UTUC. In this study, we describe the technique of a novel 3D methodology known as cinematic rendering (CR) and provide clinical examples of UTUC visualized with CR. CR utilizes a complex universal lighting model in order to create photorealistic images with improved detail and depth in comparison to MIP or VR images. In the case of UTUC, CR can be used in different contrast phases to show abnormally thickened and enhancing urothelium or filling defects in the renal collecting system or ureters in the excretory phase. CR images can also be manipulated in order to generate translucent views of the upper urinary tract in order to add conspicuity to intraluminal findings.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2024

Ultrafast Exciton Dynamics of CH 3 NH 3 PbBr 3 Perovskite Nanoclusters

Exciton dynamics of perovskite nanoclusters has been investigated for the first time using femtosecond transient absorption (TA) and time-resolved photoluminescence (TRPL) spectroscopy. The TA results show two photoinduced absorption signals at 420 and 461 nm and a photoinduced bleach (PB) signal at 448 nm. The analysis of the PB recovery kinetic decay and kinetic model uncovered multiple processes contributing to electron-hole recombination. The fast component (~8 ps) is attributed to vibrational relaxation within the initial excited state, and the medium component (~60 ps) is attributed to shallow carrier trapping. The slow component is attributed to deep carrier trapping from the initial conduction band edge (~666 ps) and the shallow trap state (~40 ps). The TRPL reveals longer time dynamics, with modeled lifetimes of 6.6 and 93 ns attributed to recombination through the deep trap state and direct band edge recombination, respectively. In conclusion, the significant role of exciton trapping processes in the dynamics indicates that these highly confined nanoclusters have defect-rich surfaces.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Analysis of differential scanning calorimetry data for aged plutonium

Differential scanning calorimetry data for samples of a 52 year old plutonium alloy with 3.3 at. % Ga that were heated beyond the melting point is analyzed using transition state theory to find activation energies for the δ to ε and ε to liquid phase transitions. A Bayesian statistical method involving a Gaussian process model is used to find mean values and confidence intervals for the activation energies. The activation energy for the δ to ε phase transition increases by 3.3 ± 3.8% per decade, relative to the case when all age related plutonium lattice point defects have been removed through annealing. The corresponding increase in activation energy for the ε to liquid transition is shown to be 7.1 ± 1.8% per decade. It is postulated that the change in activation energy with age for both phase transitions is caused, in part, by the accumulation of the same type of lattice point defects associated with the observed increase in elastic bulk modulus over time.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Line tension of a dislocation moving through an anisotropic crystal

Plastic deformation, at all strain rates, is accommodated by the collective motion of crystalline defects known as dislocations. In this paper, we extend an analysis for the energetic stability of a straight dislocation, the so-called line tension (Γ), to steady-state moving dislocations within elastically anisotropic media. Upon simplification to isotropy, our model reduces to an explicit analytical form yielding insight into the behaviour of Γ with increasing velocity. We find that at the first shear wave speed within an isotropic solid, the screw dislocation line tension diverges positively indicating infinite stability. The edge dislocation line tension, on the other hand, changes sign at approximately 80% of the first shear wave speed, and subsequently diverges negatively indicating that the straight configuration is energetically unstable. In anisotropic crystals, the dependence of Γ on the dislocation velocity is significantly more complex; at velocities approaching the first shear wave speed within the plane of the crystal defined by the dislocation line, Γ tends to diverge, with the sign of the divergence strongly dependent on both the elastic properties of the crystal and the orientation of the dislocation line. We interpret our analyses within the context of recent molecular dynamics simulations of the motion of dislocations near the first shear wave speed. Both the simulations and our analyses are indicative of instabilities of nominally edge dislocations within fcc crystals approaching the first shear wave speed. Finally, we apply our analyses towards predicting the behaviour of dislocations within bcc crystals in the vicinity of the first shear wave speed.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Laser and microwave spectroscopy of even-parity Rydberg states of neutral ytterbium and multichannel-quantum-defect-theory analysis

Measurements of high-lying even-parity 6sns 1 S 0 and 6snd 1,3 D 2 levels of neutral 174 Yb are presented in this paper. Spectroscopy is performed with a two-step laser excitation from the ground state 4f 14 6s 21 S 0 , and the Rydberg levels are detected by using the field ionization method. Additional two-photon microwave spectroscopy is used to improve the relative energy accuracy where possible. The spectroscopic measurements are complemented by a multichannel-quantum-defect-theory (MQDT) analysis for the J = 0 and the two-coupled J = 2 even-parity series. Here, we compare our results with the previous analysis of Aymar, Débarre, and Robaux and analyze the observed differences. From the MQDT models, a revised value for the first ionization limit I 6s = 50443.07041 (25) cm –1 is proposed for 174 Yb.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2023

Ab initio study of the structure and properties of amorphous silicon hydride from accelerated molecular dynamics simulations

This paper presents a large-scale ab initio simulation study of amorphous silicon hydride (a-Si 1-x H x ) with an emphasis on the structure and properties of the material across a range of hydrogen concentration by combining accelerated molecular dynamics (MD) simulations with first-principles density-functional calculations. The accelerated MD scheme relied on classical metadynamics, which enabled the development of 2600+ high-quality structural models of a-Si 1-x H x , with system sizes ranging from 150 to 6,000 atoms and hydrogen concentrations vary from 6 to 20 at. %. The resulting amorphous networks were found to be completely free from any coordination defects and that they all exhibited a pristine band-gap in their electronic spectrum. The microstructural properties of hydrogen distributions were examined with great emphasis on the presence of isolated and clustered environments of hydrogen atoms. The results were compared with a suite of experimental data obtained from x-ray diffraction, infrared spectroscopy, spectroscopic ellipsometry and nuclear magnetic resonance studies.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Ab Initio Design of High-Entropy Thermal/ Environmental Barrier Coatings

Next generation thermal/environmental barrier coatings (TEBC) require carefully balancing various properties including phase stability, thermal conductivity, coefficient of thermal expansion (CTE), mechanical properties, and resistance against hot corrosion and water vapor recession. This work mainly focuses on rapid design of cost-effective high entropy rare-earth disilicates and aluminum garnets to protect SiC-based ceramic matrix composites and nickel-based superalloys in the hot section of gas turbine engines using density functional theory methods. Our calculations identify several low-cost high entropy TEBC exhibiting ultralow thermal conductivity at 1500 K and desirable CTE while maintaining good mechanical properties, including Er1/2Y3/4Yb3/4Si2O7, Gd1/4Er1/4Y3/4Yb3/4Si2O7, Eu1/4Er1/4Y3/4Yb3/4Si2O7, and (Y1/4Gd1/4Er1/4Yb1/4)3Al5O12. This work also aims to gain fundamental understanding of oxygen diffusion in model disilicates. Minimizing oxidizer (such as water vapor and oxygen) permeability through the EBC layer can significantly decrease the growth rate of thermally grown oxide and extend the service life of the coating system. Oxygen diffusion mechanisms including formation energy of defects under varying oxygen conditions and defect migration energy barriers will be presented.

coefficient of thermal expansion↗
NASA NTRS1999

Real-Time Investigation of Solidification of Metal Matrix Composites

Casting of metal matrix composites can develop imperfections either as non- uniform distributions of the reinforcement phases or as outright defects such as porosity. The solidification process itself initiates these problems. To identify or rectify the problems, one must be able to detect and to study how they form. Until, recently this was only possible by experiments that employed transparent metal model organic materials with glass beads to simulate the reinforcing phases. Recent results obtained from a Space Shuttle experiment (using transparent materials) will be used to illustrate the fundamental physics that dictates the final distribution of agglomerates in a casting. We have further extended this real time investigation to aluminum alloys using X-ray microscopy. A variety of interface-particle interactions will be discussed and how they alter the final properties of the composite. A demonstration of how a solid-liquid interface is distorted by nearby voids or particles, particle pushing or engulfment by the interface, formations of wormholes, Aggregation of particles, and particle-induced segregation of alloying elements will be presented.

Kaukler, William↗
NASA NTRS1999

Charge Transfer Process During Collision of Riming Graupel Pellet with Small Ice Crystals within a Thundercloud

A charge transfer process during the collision of a riming graupel pellet and an ice-crystal at low temperature is proposed. During riming, the surface structure of graupel deviates from perfect crystalline structure. A concept of quasi-solid layer (QSL) formation on the surface is introduced. This QSL contains defects formed during riming. In absence of impurities, positively charged X-defect abundance is considered in the outer layer. These defects are assumed to be the charge carriers during the charge transfer process. Some part of the QSL is stripped off by the colliding ice crystals, which thereby gain some positive charge, leaving the graupel pellet negatively charged. With the proposed model, fC to pC of charge transfer is observed per collision. A transition temperature between -10 C to -15 C is also noted beyond which the QSL concept does not hold. This transition temperature is dependent on the bulk liquid water content of the cloud.

Datta, Saswati↗
NASA NTRS2012

Overview of NASA's Microgravity Materials Research Program

The NASA microgravity materials program is dedicated to conducting microgravity experiments and related modeling efforts that will help us understand the processes associated with the formation of materials. This knowledge will help improve ground based industrial production of such materials. The currently funded investigations include research on the distribution of dopants and formation of defects in semiconductors, transitions between columnar and dendritic grain morphology, coarsening of phase boundaries, competition between thermally and kinetically favored phases, and the formation of glassy vs. crystalline material. NASA microgravity materials science investigators are selected for funding either through a proposal in response to a NASA Research Announcement or by participation in a team proposing to a foreign agency research announcement. In the latter case, a US investigator participating in a successful proposal to a foreign agency can then apply to NASA for funding of an unsolicited proposal. The program relies on cooperation with other aerospace partners from around the world. The ISS facilities used for these investigations are provided primarily by partnering with foreign agencies and in most cases the US investigators are working as a part of a larger team studying a specific area of materials science. The following facilities are to be utilized for the initial investigations. The ESA provided Low Gradient Facility and the Solidification and Quench Inserts to the Materials Research Rack/Materials Science Laboratory are to be used primarily for creating bulk samples that are directionally solidified or quenched from a high temperature melt. The CNES provided DECLIC facility is used to observe morphological development in transparent materials. The ESA provided Electro-Magnetic Levitator (EML) is designed to levitate, melt and then cool samples in order to study nucleation behavior. The facility provides conditions in which nucleation of the solid is not triggered from the wall and in which fluid flows in the sample can be controlled and manipulated. These conditions allow scientists ideal conditions for understanding the relative amounts and distribution of different phases that form in the solid. Finally, the Coarsening of Solid Liquid Melts hardware allows quenching of low temperature samples in the Microgravity Science Glovebox.

Downey, James Patton↗
DOE OSTI2022

Towards automating structural discovery in scanning transmission electron microscopy *

Abstract Scanning transmission electron microscopy is now the primary tool for exploring functional materials on the atomic level. Often, features of interest are highly localized in specific regions in the material, such as ferroelectric domain walls, extended defects, or second phase inclusions. Selecting regions to image for structural and chemical discovery via atomically resolved imaging has traditionally proceeded via human operators making semi-informed judgements on sampling locations and parameters. Recent efforts at automation for structural and physical discovery have pointed towards the use of ‘active learning’ methods that utilize Bayesian optimization with surrogate models to quickly find relevant regions of interest. Yet despite the potential importance of this direction, there is a general lack of certainty in selecting relevant control algorithms and how to balance a priori knowledge of the material system with knowledge derived during experimentation. Here we address this gap by developing the automated experiment workflows with several combinations to both illustrate the effects of these choices and demonstrate the tradeoffs associated with each in terms of accuracy, robustness, and susceptibility to hyperparameters for structural discovery. We discuss possible methods to build descriptors using the raw image data and deep learning based semantic segmentation, as well as the implementation of variational autoencoder based representation. Furthermore, each workflow is applied to a range of feature sizes including NiO pillars within a La:SrMnO 3 matrix, ferroelectric domains in BiFeO 3 , and topological defects in graphene. The code developed in this manuscript is open sourced and will be released at github.com/nccreang/AE_Workflows .

47 OTHER INSTRUMENTATION↗
DOE OSTI2023

GRB2 dimerization mediated by SH2 domain-swapping is critical for T cell signaling and cytokine production

GRB2 is an adaptor protein required for facilitating cytoplasmic signaling complexes from a wide array of binding partners. GRB2 has been reported to exist in either a monomeric or dimeric state in crystal and solution. GRB2 dimers are formed by the exchange of protein segments between domains, otherwise known as “domain-swapping”. Swapping has been described between SH2 and C-terminal SH3 domains in the full-length structure of GRB2 (SH2/C–SH3 domain-swapped dimer), as well as between α-helixes in isolated GRB2 SH2 domains (SH2/SH2 domain-swapped dimer). Interestingly, SH2/SH2 domain-swapping has not been observed within the full-length protein, nor have the functional influences of this novel oligomeric conformation been explored. We herein generated a model of full-length GRB2 dimer with an SH2/SH2 domain-swapped conformation supported by in-line SEC–MALS–SAXS analyses. This conformation is consistent with the previously reported truncated GRB2 SH2/SH2 domain-swapped dimer but different from the previously reported, full-length SH2/C-terminal SH3 (C–SH3) domain-swapped dimer. Our model is also validated by several novel full-length GRB2 mutants that favor either a monomeric or a dimeric state through mutations within the SH2 domain that abrogate or promote SH2/SH2 domain-swapping. GRB2 knockdown and re-expression of selected monomeric and dimeric mutants in a T cell lymphoma cell line led to notable defects in clustering of the adaptor protein LAT and IL-2 release in response to TCR stimulation. These results mirrored similarly-impaired IL-2 release in GRB2-deficient cells. These studies show that a novel dimeric GRB2 conformation with domain-swapping between SH2 domains and monomer/dimer transitions are critical for GRB2 to facilitate early signaling complexes in human T cells.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS2002

Loss of signal transduction and inhibition of lymphocyte locomotion in a ground-based model of microgravity

Inflammatory adherence to, and locomotion through the interstitium is an important component of the immune response. Conditions such as microgravity and modeled microgravity (MMG) severely inhibit lymphocyte locomotion in vitro through gelled type I collagen. We used the NASA rotating wall vessel bioreactor or slow-turning lateral vessel as a prototype for MMG in ground-based experiments. Previous experiments from our laboratory revealed that when lymphocytes (human peripheral blood mononuclear cells [PBMCs]) were first activated with phytohemaglutinin followed by exposure to MMG, locomotory capacity was not affected. In the present study, MMG inhibits lymphocyte locomotion in a manner similar to that observed in microgravity. Phorbol myristate acetate (PMA) treatment of PBMCs restored lost locomotory capacity by a maximum of 87%. Augmentation of cellular calcium flux with ionomycin had no restorative effect. Treatment of lymphocytes with mitomycin C prior to exposure to MMG, followed by PMA, restored locomotion to the same extent as when nonmitomycin C-treated lymphocytes were exposed to MMG (80-87%), suggesting that deoxyribonucleic acid replication is not essential for the restoration of locomotion. Thus, direct activation of protein kinase C (PKC) with PMA was effective in restoring locomotion in MMG comparable to the normal levels seen in Ig cultures. Therefore, in MMG, lymphocyte calcium signaling pathways were functional, with defects occurring at either the level of PKC or upstream of PKC.

NASA Discipline Cell Biology↗
DOE OSTI2021

SISGR: Chemomechanics of Far-From-Equilibrium Interfaces (COFFEI)

Portable, reliable, and deployable devices for energy storage and conversion require fundamental changes in design of solid-state composites comprising ceramics and metals. These materials comprise the electrodes and electrolytes of next-generation solid-oxide fuel cells and all solid-state batteries, forming solid-state functional composites. The advent of solid-state batteries – which replace liquid electrolytes with solid electrolytes capable of lithium ion transport for reliable energy storage in portable batteries – and the increased demand space for all solid-state fuel cells capable of oxygen reduction at intermediate temperatures remain important challenges for improved material stability and decreased system cost. However, little is understood about three fundamental facets of materials that enable such solid-state energy applications. First, how do such materials deform, fracture, or delaminate under operando conditions? Second, how does such mechanical deformation limit or facilitate electronic and ionic transport within and across such material interfaces? Third, how we can predictably design interface-rich composites to engineer both structural and electrochemical stability? This COFFEI Group comprised expertise from Materials Science & Engineering and Nuclear Science & Engineering to integrate unique in situ experiments, simulations, and fabricated interfaces that address these fundamental questions in solid-state interfaces of nanoscale composites that will guide solid-state electrochemistry, transport kinetics, and mechanical deformation for nonstoichiometric materials that enable such applications. In particular, we built on COFFEI’s understanding of chemomechanical coupling among defect concentrations, ionic transport, electron transport, and stored elastic energy that is particularly acute in the far-from-equilibrium conditions typical of energy device applications. By tailoring our focus to solid-state interfaces, we addressed these important issues by (a) developing and applying advanced in situ and ex situ characterization tools to characterize model materials and interfaces synthesized with molecular-level control, under both laboratory-controlled and extreme environments representative of energy device operation; and (b) employing computational modeling and simulation frameworks to predict transport mechanisms, reactivity and stability of these model materials and interfaces under significant chemical strains typical of energy device operation. Recent progress provided insights to additional materials systems and electrochemomechanical fatigue and fracture that were not fully envisioned when the program was initiated. Specifically, in the final three years of COFFEI we pursued two integrated thrusts, with complementary focus. Thrust I focused on failure-resistant electrochemomechanical composites, while Thrust II focused on strain-modulated conductivity and reactivity across interfaces. In contrast to our initial COFFEI focus, these thrusts concentrated wholly on solid-state material interfacial interactions and included greater integration of multiscale visualization including in situ electron microscopy of strained structures/interactions and mesoscale simulations. Successful development of functionally superior and long-lived battery and fuel cell systems and stress adaptable oxides requires a deeper, fundamental understanding of the coupling among the historically important subfields of solid-state electrochemistry, transport kinetics, and mechanical deformation for nonstoichiometric metal oxide electrodes. In this program, the understanding and the application of chemomechanical coupling of defect concentrations, ionic transport, electro-catalytic activity and stored elastic energy, particularly acute in the far-from-equilibrium conditions typical of energy device applications, are being refined and implications for device operation clarified, including for miniaturized solid-state batteries and fuel cells.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Mapping Rydberg States of H 2 with the Halfium R-Matrix Method

In this article, we use the Halfium R-matrix method to investigate the Rydberg states of the H 2 molecule up to n = 20, filling the gap above the low-lying bound states already calculated with configuration interaction packages. Moreover, we show that the use of Quantum Defect Theory scaling laws, allows for a comprehensive analysis of the regular patterns resulting from the coupling between Rydberg series and doubly excited states. The results should open the door for more efficient quasi-diabatization of the potential energy curves which is required for calculating cross sections and rate coefficients of the (e + H 2 + ) collisional processes, involved in the plasma modeling for fusion devices.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Advanced Instrumentation for Metal Additive Manufacturing

Laser powder bed fusion (LPBF) is the most widely used process for metal additive manufacturing (AM), particularly where complex geometries provide performance advantages unattainable with traditional manufacturing techniques. However, LPBF is highly sensitive to innate variability in both the powder spreading and fusion steps, often leading to defects such as pores that are difficult to detect yet significantly impair component mechanical properties and fatigue life. This thesis presents a range of novel instruments enabling both precise assessment of powder layer characteristics and in-situ thermal metrology of metal AM to advance the quality control of LPBF. First, leveraging a custom X-ray microscope and a radiation-transport model developed through this work, transmission X-ray imaging is used to study spreading of thin metal powder layers. Effective layer depth is directly mapped at a process-relevant size scale, surpassing optical techniques that can only estimate local deposition from layer surface topography. Layer packing density and quality are shown to be influenced by powder flowability and particle size relative to nominal powder layer thickness. Layer quality is additionally connected to the geometry of the spreading implement and its velocity. This technique and its presented findings enable pairing feedstocks with spreading strategies that create layers with consistent packing density and uniformity. Second, a twofold approach is employed to optically interrogate the laser fusion step of LPBF for observing signatures of defect formation. Aperture division multiplexing is conceptualized, providing for simultaneous laser delivery and high-fidelity infrared (IR) process monitoring through a common optic. In-situ microscopy at 50 μm spatial resolution and at mid-wave IR wavelengths is proven readily achievable with the first purpose-built optic of this type. Next, a bespoke imaging spectrometer, along with a temperature-emissivity separation technique, is used to retrieve accurate process temperatures over a 1000 K range. Data from these instruments are correlated to porosity as fine as 4.3 μm in two LPBF test artifacts, as verified using computed tomography (CT), establishing the viability of robust optically-based component qualification.

Penny, Ryan↗
DOE OSTI2021

Atomistic modeling of meso -timescale processes with $\mathrm{SEAKMC}$: A perspective and recent developments

On-the-fly kinetic Monte Carlo (kMC) methods have recently garnered significant attentions after successful applications to various atomic-scale problems using a timescale outside the reach of classical molecular dynamics. These methods play a critical role in modeling atomistic meso-timescale processes, and it is therefore essential to further improve their capabilities. In this report we review one of the on-the-fly kMC methods, Self-Evolving Atomistic kinetic Monte Carlo (SEAKMC) and propose two schemes that considerably enhance the efficiency of saddle point searches (SPSs) during the simulations. The performance of these schemes is tested using the diffusion of point defects in bcc Fe. In addition, we discuss approaches to significantly mitigate limitations of these schemes, which further improves their efficiencies. Importantly, these schemes improve the SPS efficiency not only for SEAKMC but also for other on-the-fly kMC methods, broadening the applications of on-the-fly kMC simulations to complex meso-timescale problems.

36 MATERIALS SCIENCE↗
DOE OSTI2024

The Nonradiative Properties of Self–Trapped Holes in Ultra–Wide Bandgap Gallium Oxide Film

The photoluminescence (PL) of self-trapped holes (STH) in ultra-wide bandgap β-Ga 2 O 3 is commonly its most dominant light emission and is an inherent property. Thus, gaining knowledge of the crystal dynamics that impact the PL properties is vital to sensor and other technologies. The PL, Raman-phonons, and their interactions are studied at an extreme temperature range of 77–622 K. The PL is studied up to the bandgap value of ≈5 eV. It is found that the high-energy Raman modes provide a major route to the nonradiative process of the PL via STH–phonon interaction with an activation energy of 72 meV. This dynamic is modeled with the configurational coordinate scheme at the strong phonon coupling limit. The exceptionally broad Gaussian PL linewidth manifests this coupling. The weak temperature response of the PL energy peak position indicates that the STH has characteristics of a deep-level defect. This contrasts with the large redshift of ≈220 meV of the optical gap of the film, ascertained from transmission. Unlike the temperature response of the high-energy phonons, the behavior of the low-energy phonons is found to follow the Bose–Einstein population increase, indicating no strong interaction with the STH.

Raman↗