Search NASA⌕ Search

SEARCH · Search NASA

Results for “atomic processes”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 829 records · Page 46
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Atomic and Molecular Physics in Strong Fields

In this project, we have investigated a broad range of atomic, molecular, and optical (AMO) processes of current significance in strong-field and ultrafast science and technology. The main goals are to develop new theoretical formalisms and accurate computational methods for ab initio and in-depth non-perturbative study of time-resolved multiphoton quantum dynamics and spectroscopy, very-high-order harmonic generation, optimal control of ultrafast attosecond pulse generation, and resonance-enhanced below threshold harmonics in intense ultrashort laser fields. We have worked on the following projects and we have published 20 top 15 % SCI journal articles during the last 3.5 years (Jan. 1, 2016 to June 30, 2019), including one article in top raking Physical Review Letters, and 3 articles in top ranking (Nature) Scientific Reports, and one Physical Review A article was chosen as Editors’ suggestion paper, etc. (a) Development of new time-dependent methods for accurate and efficient solution of multi-dimensional time-dependent Schrödinger equation and time-dependent density functional theory. (b) Non-perturbative treatment of very-high order (1000th – 5000th order) harmonic generation and broadband supercontinuum spectra from XUV to soft x-ray regime. (c) Development of synchrosqueezing transform (SST) for precision time-frequency analysis of electron multi-rescattering dynamics. (d) Exploration of the dynamical origin of resonance-enhanced near- and below-threshold harmonics. (e) Probing the high-order harmonics generation in disordered semiconductor. (f) Multiphoton ionization of one-electron relativistic diatomic quasi-molecules in strong laser fields. and, (g) New development of non-adiabatic density functional theory. The theoretical and simulation projects we have pursued are closely related to the ongoing experimental researches in several leading laboratories in the US and Europe, etc. It is expected that the outcome of this project will provide timely and significant new information and insight for the advancement of strong-field atomic and molecular physics and ultrafast science and technology.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2022

A single-Pt-atom-on-Ru-nanoparticle electrocatalyst for CO-resilient methanol oxidation

Single Pt atom catalysts are key targets because a high exposure of Pt substantially enhances electrocatalytic activity. In addition, PtRu alloy nanoparticles are the most active catalysts for the methanol oxidation reaction. To combine the exceptional activity of single Pt atom catalysts with an active Ru support we must overcome the synthetic challenge of forming single Pt atoms on noble metal nanoparticles. In this report we demonstrate a process that grows and spreads Pt islands on Ru branched nanoparticles to create single-Pt-atom-on-Ru catalysts. By following the spreading process by in situ TEM, we found that the formation of a stable single atom structure is thermodynamically driven by the formation of strong Pt–Ru bonds and the lowering of the surface energy of the Pt islands. The stability of the single-Pt-atom-on-Ru structure and its resilience to CO poisoning result in a high current density and mass activity for the methanol oxidation reaction over time.

36 MATERIALS SCIENCE↗
NASA NTRS1991

Atomic force microscopy of atomic-scale ledges and etch pits formed during dissolution of quartz

The processes involved in the dissolution and growth of crystals are closely related. Atomic force microscopy (AFM) of faceted pits (called negative crystals) formed during quartz dissolution reveals subtle details of these underlying physical mechanisms for silicates. In imaging these surfaces, the AFM detected ledges less than 1 nm high that were spaced 10 to 90 nm apart. A dislocation pit, invisible to optical and scanning electron microscopy measurements and serving as a ledge source, was also imaged. These observations confirm the applicability of ledge-motion models to dissolution and growth of silicates; coupled with measurements of dissolution rate on facets, these methods provide a powerful tool for probing mineral surface kinetics.

Gratz, A. J.↗
NASA NTRS1987

An electrically conductive thermal control surface for spacecraft encountering Low-Earth Orbit (LEO) atomic oxygen indium tin oxide-coated thermal blankets

An organic black thermal blanket material was coated with indium tin oxide (ITO) to prevent blanket degradation in the low Earth orbit (LEO) atomic oxygen environment. The blankets were designed for the Galileo spacecraft. Galileo was initially intended for space shuttle launch and would, therefore, have been exposed to atomic oxygen in LEO for between 10 and 25 hours. Two processes for depositing ITO are described. Thermooptical, electrical, and chemical properties of the ITO film are presented as a function of the deposition process. Results of exposure of the ITO film to atomic oxygen (from a shuttle flight) and radiation exposure (simulated Jovian environment) are also presented. It is shown that the ITO-protected thermal blankets would resist the anticipated LEO oxygen and Jovian radiation yet provide adequate thermooptical and electrical resistance. Reference is made to the ESA Ulysses spacecraft, which also used ITO protection on thermal control surfaces.

Bauer, J. L.↗
NASA NTRS2002

Initial Assessment of the Effects of Nonmetallic Inclusions on Fatigue Life of Powder-Metallurgy-Processed Udimet(TM) 720

The fatigue lives of modern powder metallurgy (PM) disk alloys are influenced by variabilities in alloy microstructure and mechanical properties. These properties can vary due to the different steps of materials/component processing and machining. One of these variables, the presence of nonmetallic inclusions, has been shown to significantly degrade low-cycle fatigue (LCF) life. Nonmetallic inclusions are inherent defects in powder alloys that are a by-product of powder-processing techniques. Contamination of the powder can occur in the melt, during powder atomization, or during any of the various handling processes through consolidation. In modern nickel disk powder processing facilities, the levels of inclusion contamination have been reduced to less than 1 part per million by weight. Despite the efforts of manufacturers to ensure the cleanliness of their powder production processes, the presence of inclusions remains a source of great concern for the designer. the objective of this study was to investigate the effects on fatigue life of these inclusions. Since natural inclusions occur so infrequently, elevated levels of inclusions were carefully introduced in a nickel-based disk superalloy, Udimet 720 (registered trademark of Special Metals Corporation), produced using PM processing. Multiple strain-controlled fatigue tests were then performed on this material at 650 C. Analyses were performed to compare the LCF lives and failure initiation sites as functions of inclusion content and fatigue conditions. A large majority of the failures in specimens with introduced inclusions occurred at cracks initiating from inclusions at the specimen surface. The inclusions could reduce fatigue life by up to 100 times. These effects were found to be dependent on strain range and strain ratio. Tests at lower strain ranges and higher strain ratios produced larger effects of inclusions on life.

Gabb, T. P.↗
DOE OSTI2018

Probing Translocation in Mutants of the Anthrax Channel: Atomically Detailed Simulations with Milestoning

Anthrax toxin consists of a cation channel and two protein factors. Translocation of the anthrax protein factors from endosomal to the cytosolic compartment is a complex process which utilizes the cation channel. An atomically detailed understanding of the function of the anthrax translocation machinery is incomplete. We introduce atomically detailed simulations of the lethal factor and channel mutants. Kinetic and thermodynamic properties of early events in the translocation process are computed within the Milestoning theory and algorithm. Several mutants of the channel illustrate that long-range electrostatic interactions provide the dominant driving force for translocation. No external energy input is needed because the lower pH in the endosome relative to the cytosol drives the initial translocation process forward. Channel mutants with variable sizes cause smaller effects on translocation events relative to charge manipulations. Comparison with available experimental data is provided.

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

Dynamics of High Molecular Weight Cylindrical and Lamellar Block Copolymers with X‐ray Photon Correlation Spectroscopy

Here, the structure and dynamics of polystyrene (PS)-b-poly(ethylene oxide) block copolymers (BCPs) are studied. The BCPs exhibit microphase-separated cylindrical and lamellar morphologies. Structural dynamics are measured with X-ray photon correlation spectroscopy in the small-angle regime. Morphologies and domain sizes are evaluated using small-angle X-ray scattering (SAXS), scanning electron microscopy, and atomic force microscopy. Different solvent processing conditions are investigated. Grain sizes evaluated using SAXS are found to depend on processing only for the rubbery majority BCP. The structural relaxation times are examined as a function of PS volume fraction, temperature, morphology, and structural sizes. Well above the glass transition temperature (T g ) of PS, all samples exhibit stretched autocorrelation decays and diffusive dynamics. Near T g of PS, the dynamics of all samples are anomalous with compressed autocorrelation decays and hyperdiffusive dynamics. This transition occurs at 153 °C or 1.13 T g of PS. In the diffusive regime (at high temperature), structural relaxation times are dependent on the processing method. Near PS T g (at low temperature), structural relaxation times scale with the PS volume fraction. Structural relaxation times do not correlate with grain size, indicating that the out-of-equilibrium state of PS dominates the structural dynamics of these strongly phase-segregated BCPs.

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

In Situ Observation of the Precipitation, Aggregation, and Dissolution Behaviors of TiN Inclusion on the Surface of Liquid GCr15 Bearing Steel

In this study, the precipitation, aggregation, and dissolution behaviors of TiN inclusions on the surface of liquid GCr15 bearing steel have been investigated by combining the observations of confocal laser scanning microscope (CLSM) and field emission scanning electron microscope (FE-SEM) with those obtained from energy dispersive spectrometer (EDS) and theoretical analysis. The kinetic results show that the initial concentration of Ti and N are 0.0078 and 0.0049, respectively, the precipitation temperature is between 1640 K and 1680 K (1367 °C and 1407 °C), and the local cooling rate is between 0.5 and 10 K/s; TiN inclusion can precipitate only when the solid fraction is higher than 0.847 and its precipitation radius is between 1 and 6 μm. The precipitation radius of a TiN inclusion in the GCr15 bearing steel sheet can be reduced by decreasing the N content and increasing the cooling strength. The aggregation and densification of multi-particle aggregated TiN inclusions are verified by CLSM observation and theoretical analysis. The inclusions are aggregated by the cavity bridge force (CBF), and the aggregated TiN is formed by solid-phase sintering. The results of force analysis show that CBF plays a dominant role in the aggregation process of the inclusions. The atomic ratio of Ti and V obtained by EDS is 18:1, which may melt TiN and form the liquid inclusion at 1688 K (1415 °C) observed by CLSM. The theoretical analysis is conducted for the dissolution of the TiN inclusions observed by CLSM, which shows that the dissolution of the TiN inclusions is related to the size of the inclusions; the larger the size, the greater the dissolution rate. The long-strip TiN inclusion may be formed by the Ostwald ripening of two TiN inclusions. The TiN inclusions smaller than 3 μm in the GCr15 bearing steel may be formed by the dissolved Ti and N generated by the dissolution of TiN.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Time reversal symmetry of generalized quantum measurements with past and future boundary conditions

Here we expand the time reversal symmetry arguments of quantum mechanics, originally proposed by Wigner in the context of unitary dynamics, to contain situations including generalized measurements for monitored quantum systems. We propose a scheme to derive the time-reversed measurement operators by considering the Schrödinger picture dynamics of a qubit coupled to a measuring device, and show that the time-reversed measurement operators form a Positive Operator Valued Measure (POVM) set. We present three particular examples to illustrate time reversal of measurement operators: (1) the Gaussian spin measurement, (2) a dichotomous POVM for spin, and (3) the measurement of qubit fluorescence. We then propose a general rule to unravel any rank two qubit measurement, and show that the backward dynamics obeys the retrodicted equations of the forward dynamics starting from the time reversed final state. We demonstrate the time reversal invariance of dynamical equations using the example of qubit fluorescence. We also generalize the discussion of a statistical arrow of time for continuous quantum measurements introduced by Dressel et al. (Phys Rev Lett 119:220507, 2017): we show that the backward probabilities can be computed from a process similar to retrodiction from the time-reversed final state, and extend the definition of an arrow of time to ensembles prepared with pre- and post-selections, where we obtain a non-vanishing arrow of time in general. We discuss sufficient conditions for when time’s arrow vanishes and show our method also captures the contributions to time’s arrow due to natural physical processes like relaxation of an atom to its ground state. As a special case, we recover the time reversibility of the weak value as its complex conjugate using our method, and discuss how our conclusions differ from the time-symmetry argument of Aharonov–Bergmann–Lebowitz rule.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Fundamental Phenomena and Applications of Swift Heavy Ion Irradiations

This review concentrates on the specific properties and characteristics of damage structures generated with high-energy ions in the electronic energy loss regime. Irradiation experiments with so-called swift heavy ions (SHIs) find applications in many different fields, with examples presented in ion-track nanotechnology, radiation hardness analysis of functional materials, and laboratory tests of cosmic radiation. The basics of the SHI-solid interaction are described with special attention to processes in the electronic subsystem. The broad spectrum of damage phenomena is exemplified for various materials and material classes, along with a description of typical characterization techniques. This review also presents state-of-the-art modeling efforts that try to account for the complexity of the coupled processes of the electronic and atomic subsystems. Lastly, a brief discussion at the end of this review on SHI phenomena induced by fission fragments in nuclear materials will highlight the relevance of energetic ion irradiation in nuclear technology applications.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2019

Role of local stresses on co-zone twin-twin junction formation in HCP magnesium

Twin-twin interactions control the formation of twin-twin junctions (TTJ) in hexagonal metals when multiple twin variants are activated in a grain. In this work, we employ a combination of two computational techniques, a 3D full-field crystal plasticity model (CP) and large-scale molecular dynamics (MD), to study the TTJ formation associated with two non-parallel {101¯2} twins in Mg. The local intra-granular stresses generated by discrete twins are computed using a spatially resolved CP model. Atomic-scale knowledge regarding formation processes and local stresses is revealed by MD. The combined analyses suggest that the twin junction forms by the migration of the boundaries of both, the impinging and impinged twin, taking place in the immediate vicinity of the contact point. It is further shown that local stress fields that are generated after initial contact promote thickening of the impinging twin, and may facilitate nucleation of a new twin on the opposite boundary of the recipient twin. In conclusion, calculations of the strain energies suggest that formation of the co-zone twin-twin junction is energetically favorable but detwinning of the TTJ upon load reversal or under cyclic loading is not.

36 MATERIALS SCIENCE↗
DOE OSTI2024

A multiscale model to understand the interface chemistry, contacts, and dynamics during lithium stripping

A reversible Li-metal electrode, paired with a solid electrolyte, is critical for attaining higher energy density and safer batteries beyond the current lithium-ion cells. A stable stripping process may be even harder to attain as the stripping process will remove Li-atoms from the surface, and naturally reduce surface contact area, if not self-corrected by other mechanisms, such as diffusion and plastic deformation under an applied external stack pressure. Here, we capture these mechanisms occurring at multiple length- and time- scales, i.e., interface interactions, vacancy hopping, and plastic deformation, by integrating density functional theory (DFT) simulations, kinetic Monte Carlo (KMC), and continuum finite element method (FEM). By assuming the self-affine nature of multiscale contacts, we predict the steady-state contact area as a function of stripping current density, interface wettability, and stack pressure. We further estimate the exponential increase of overpotential due to contact area loss to maintain the same stripping current density. We demonstrate that a lithiophilic interface requires less stack pressure to reach the same steady-state contact area fraction than a lithiophobic interface. A “tolerable steady-state” contact area loss for maintaining stable stripping is estimated at 20 %, corresponding to a 10 % increase in overpotential. To constrain contact loss within the tolerance, the required stack pressure is 0.1, 0.5, and 2 times the yield strength of lithium metal for three distinct interfaces, lithiophilic Li/lithium oxide(Li2O), Li/lithium lanthanum zirconium oxide(LLZO), and lithiophoblic Li/lithium fluoride(LiF), respectively. The modeling results agree with experiments on the impact of the stack pressure quantitatively, while the discrepancy in stripping rate sensitivity is attributed to the simplifying interface interaction in our simulations. Overall, this multiscale simulation framework demonstrates the importance of electrochemical-mechanical coupling in understanding the dynamics of the Li/SE interface during stripping.

Feng, Min↗
DOE OSTI2024

Exploring constituent redistribution in irradiated U-19Pu-14Zr fuel via electron probe microanalysis

Here, the phenomena of constituent redistribution, wherein a previously homogeneous metallic fuel forms discrete, radially concentric compositional zones upon irradiation was investigated by examining an irradiated U-19Pu-14Zr fuel (where numbers represent wt. %) with a burnup of 11.5 at.% with electron probe microanalysis (EPMA) and quadruple inductively coupled plasma mass spectroscopy (Q-ICP-MS). EPMA-generated U, Pu, and Zr compositional data obtained from a diameter traverse of the sample was converted to mass and was used to: 1) compare the overall fuel element analysis results between the two methods, 2) determine the number of compositionally distinct zones forming as a result of constituent redistribution; and 3) quantify the post-irradiation loss or gain of U, Pu, and Zr atoms in each distinct compositional zone. Weight percent concentrations of U, Pu, and Zr for the overall cross section compare favorably between the two analytical methods, suggesting that the spatially resolved EPMA analysis complements bulk chemical analysis. Among the four identified compositional zones, post-irradiation quantification of U, Pu, and Zr elemental atom content changes shows that the quantity of U atoms lost from the innermost zone is slightly less than the quantity of U atoms gained by the middle two zones, and the quantity of Zr atoms lost from the high-U third zone is slightly less than is gained by the two innermost zones. Pu is lost from all four zones, although the innermost zone and the high-U third zone lose a significantly higher percentage (> 22 %) of their initial Pu atoms than the other two zones. For all three elements, EPMA cannot distinguish between atoms lost due to transport to a different zone from atoms lost due to nuclear processes; however, the insight gained from using this process can be used to experiment with new modeling techniques to predict constituent redistribution in U-Pu-Zr fuels.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2023

Dose and dose rate effects on the microstructural and mechanical stability of long-range ordered precipitates in Inconel 718

Nickel-based alloys offer exceptional mechanical properties and corrosion resistance for various applications in extreme environments such as high neutron flux, temperature, and stress. Precipitates, resulting from thermal treatments, increase the strength and creep resistance of these alloys. Here, heavy ion irradiation is shown to destabilize the γ' and γ" precipitates in Inconel 718 nickel-based alloy by disordering and dissolution processes. Transmission electron microscopy and atom probe tomography reveal that the disordering and dissolution rates of the precipitates are proportional to both irradiation dose and dose rate. Irradiation induced disordering occurs at a higher rate than the dissolution. From analyzing the hardening contributions, microscale mechanical results suggest radiation-induced disordering is responsible for the majority of the softening response at low dose. In addition, low dose radiation-induced disordering results in strain localization and is believed to be the primary cause for the drastic degradation of uniform elongation and toughness in irradiated Inconel 718.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Mechanochemical Synthesis of High-Purity Anhydrous Binary Alkali and Alkaline Earth Chloride Mixtures

A direct synthesis route for high-purity, anhydrous binary salt mixtures has been developed. This atom efficient, solvent-free process is easily scalable, with the potential to produce salt mixtures that meet the purity standards required for industrial heat transfer and nuclear applications. The essence of the methodology lies in mechanochemical synthesis of carnallite precursors that can mitigate the hydrolysis of MgCl 2 ·6H 2 O under direct heating. Each dehydrated salt carnallite was then analyzed for purity and oxide content through subsequent powder X-ray diffraction, and strong acid titration. In conclusion, this process presents a more effective alternative route compared to previous methods for obtaining low-oxide, high-purity chloride salt mixtures.

Alkali↗
DOE OSTI2025

SchrödingerNet: A Universal Neural Network Solver for the Schrödinger Equation

Recent advances in machine learning have facilitated numerically accurate solution of the electronic Schrödinger equation (SE) by integrating various neural network (NN)-based wave function ansatzes with variational Monte Carlo methods. Nevertheless, such NN-based methods are all based on the Born–Oppenheimer approximation (BOA) and require computationally expensive training for each nuclear configuration. In this work, we propose a novel NN architecture, SchrödingerNet, to solve the full electronic-nuclear SE by defining a loss function designed to equalize local energies across the system. This approach is based on a translationally, rotationally and permutationally symmetry-adapted total wave function ansatz that includes both nuclear and electronic coordinates. Furthermore, this strategy not only allows for an efficient and accurate generation of a continuous potential energy surface at any geometry within the well-sampled nuclear configuration space, but also incorporates non-BOA corrections, through a single training process. Comparison with benchmarks of atomic and small molecular systems demonstrates its accuracy and efficiency.

Chemical calculations↗