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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 1,207 records · Page 67
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Identification and correction of temporal and spatial distortions in scanning transmission electron microscopy

Scanning transmission electron microscopy (STEM) has become the technique of choice for quantitative characterization of atomic structure of materials, where the minute displacements of atomic columns from high-symmetry positions can be used to map strain, polarization, octahedra tilts, and other physical and chemical order parameter fields. The latter can be used as inputs into mesoscopic and atomistic models, providing insight into the correlative relationships and generative physics of materials on the atomic level. However, these quantitative applications of STEM necessitate understanding the microscope induced image distortions and developing the pathways to compensate them both as part of a rapid calibration procedure for in situ imaging, and the post-experimental data analysis stage. Here, we explore the spatiotemporal structure of the microscopic distortions in STEM using multivariate analysis of the atomic trajectories in the image stacks. Based on the behavior of principal component analysis (PCA), we develop the Gaussian process (GP)-based regression method for quantification of the distortion function. The limitations of such an approach and possible strategies for implementation as a part of in-line data acquisition in STEM are discussed. Here, the analysis workflow is summarized in a Jupyter notebook that can be used to retrace the analysis and analyze the reader's data.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Student Travel Support for the Inaugural Gordon Research Seminar on Multiphoton Processes (Final Technical Report)

This project provided financial support for early-career participants of the 2022 Gordon Research Seminar (GRS) on Multiphoton Processes, which was held on June 11 & 12, 2022 in Smithfield, Rhode Island, in conjunction with the Gordon Research Conference (GRC) on the same topic, held on June 12-17, 2022 in the same location. The GRC on Multiphoton Processes is an established conference series in the field of Atomic, Molecular and Optical (AMO) Physics with intense lasers. It regularly attracts around one hundred fifty researchers from around the world to present and discuss their forefront research featuring light-matter interaction in a variety of systems, ranging from atoms and molecules to nanosystems. In order to increase the attendance of early-career researchers at the GRC, in particular graduate students, post-docs, and other scientists with comparable levels of experience and education, the general assembly of the GRC on Multiphoton Processes decided during their last session in 2018 to organize a Gordon Research Seminar in conjunction with the next conference and organized and attended by early-career researchers. The GRS's primary intent is to provide a forum to graduate students and post-docs working in the field of intense and ultrafast AMO physics to present and exchange new data and cutting-edge ideas and to network with their peers at other research institutions around the U.S. and the world.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2022

Data on Cu- and Ni-Si-Mn-rich solute clustering in a neutron irradiated austenitic stainless steel

The data presented in this article is supplementary to the research article “Phase instabilities in austenitic steels during particle bombardment at high and low dose rates” (Levine et al.). Needle-shaped samples were prepared with focused ion beam milling from a 304L stainless steel that was irradiated with fast neutrons (E 0.1 MeV) in the BOR-60 reactor at 318 °C to 47.5 dpa. Atom probe tomography (APT) experiments in voltage mode were then conducted on a Cameca LEAP 5000X HR. Atom position, range, and mass spectrum files after reconstruction with Cameca’s IVAS software are included. Cu- and Ni-Si-Mn-rich solute nanoclusters were identified and analyzed using the Open Source Characterization of APT Reconstructions (OSCAR) program. Python code for OSCAR, information on the program’s underlying algorithm, and sample output files are provided. A proximity histogram of a Ni-Si-Mn-rich cluster and a 1D density/solute concentration profile of a Cu-rich cluster are given to demonstrate OSCAR’s analytical functionalities. The provided APT dataset is valuable for benchmarking phase instabilities in neutron-irradiated austenitic stainless steels that occur at high doses. The OSCAR program can be reused to process other APT data sets where solute nanoclustering is of interest.

42 ENGINEERING↗
DOE OSTI2021

CO and H 2 adsorption on Au-Ni bimetallic surfaces: a combined experimental and DFT theoretical study

Au-Ni bimetallic thin films were grown on refractory metal substrates. CO and H 2 adsorption on Au-Ni bimetallic surfaces have been studied by a combination of in situ polarization modulation infrared reflection absorption spectroscopy (PM-IRRAS), temperature-programmed desorption (TPD), and density functional theory (DFT) calculations. It is found CO desorption peak shifts from 413 K on pure Ni surfaces to 293 K on the isolated Ni atoms formed by alloying with Au atoms. The sharp decrease of CO desorption temperature on Au-Ni surfaces with increasing Au coverage is caused by the change of the favored CO adsorption sites from bridge/hollow sites on pure Ni surfaces to Ni top sites on Au-Ni bimetallic surfaces. In situ PM-IRRAS shows two CO adsorption bands on Au sites at 2119 cm −1 and 2103 cm −1 on Au-Ni surfaces at 80 K, which are due to CO bound on under-coordinated Au atoms and electron negatively charged Au sites modified with nearby Ni atoms, respectively. Even with the Au-Ni surface temperature at as low as 100 K, CO adsorption induced Ni surface segregation has been observed by in situ PM-IRRAS. Furthermore, DFT calculation results discover the adsorption energy of CO on Ni top sites continues to decrease with increasing Au coverage due to the geometric ensemble effect and the lowered d-band center after Ni alloying with Au. H 2 desorption temperature decreases from 363 K on pure Ni thin films to 302 K with increasing Au coverage to 0.6 ML. A new H 2 peak appears at around 170 K on the Au-Ni surfaces with Au coverages between 0.6 ML and 0.9 ML. This new H 2 TPD peak is assigned to H 2 desorption from the totally isolated Ni sites. With Au coverage above 1.5 ML, there is no any H 2 desorption detected. Finally, the combined surface science studies and DFT calculations provide new insights into the surface structure-activity correlation of Ni-base bimetallic surface alloys.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Phase evolution in two-phase alloys during severe plastic deformation

Herein, phase evolution in FCC metals with strongly interacting alloy components during severe plastic deformation is investigated using molecular dynamics simulations. Specifically, we study the alloy microstructure in steady state, nucleation and growth of precipitates in supersaturated alloys, and the decomposition of precipitates in undersaturated alloys. The results are compared to a modified effective temperature model, providing a physical understanding for the atomic processes underlying the model and a perspective on its strengths and weaknesses. Key observations in this work are nucleation and growth of precipitates during SPD at a temperature of 100 K; Gibbs-Thomson-like behavior relating solubility to precipitate size under steady-state shearing; a direct relationship between the effective temperature and the shear modulus; and the importance of cluster agglomeration during precipitate growth. The study also reveals that the mechanisms of forced chemical mixing depends on precipitate size, adding complications for effective temperature models describing inhomogeneous systems. The simulations are shown to provide good semiquantitative agreement with experimental findings reported in the literature.

36 MATERIALS SCIENCE↗
DOE OSTI2020

A hybrid porous model for full reactor core scale CFD investigation of a prismatic HTGR

Three-dimensional (3-D) Computational Fluid Dynamics (CFD) analysis of a whole nuclear reactor core is a tremendous challenge due to the large geometric volume and complex structures. Here, this research presents a hybrid porous (HP) model to simplify a prismatic High Temperature Gas-cooled Reactor (HTGR) core, so 3-D CFD investigation can be performed on a full reactor core scale. In the HP model, the prototypic small coolant channels in the nuclear fuel blocks are lumped together to form multiple equivalent large coolant channels, and then the porous medium flow model is applied to each of them. Therefore, heat transfer in fuel blocks is computed by a hybrid combination of solid energy and porous flow energy equations. The similarity between the HP model and prototypic model is achieved by deriving the porous flow permeability, inertial resistance factor, and artificial thermophysical properties. Compared with the widely used whole porous (WP) flow model, the HP model preserves more realistic geometric structures, and therefore more accurate physical processes. The General Atomics' Modular High Temperature Gas-cooled Reactor (MHTGR) design was chosen as a prototype to demonstrate the methodology. Simulations were performed using the prototypic CFD model and HP model at steady-state forced circulation, steady-state natural circulation, and transient conditions that correspond to normal operation, extended period of pressurized cool down, and short-term transients after reactor shutdown, respectively. The comparison shows good agreement between the HP model and prototypic model in the maximum fuel temperature, average solid temperature, and helium flow rate, which demonstrates the potential applicability of the HP model for a full reactor core scale simulation in the future. As a benefit, the HP model reduces the mesh quantity by a factor of 50 from a prototypic model. Correspondingly, the computation time was reduced by a factor of at least 30.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2023

Multi-atom Pt and PtRu catalysts for high performance AEMFCs with ultra-low PGM content

To reduce the platinum group metal (PGM) loading in anion exchange membrane fuel cells (AEMFCs), it is important to transition to catalysts with very low PGM content, and eventually to catalysts that are completely PGM-free. Here, in this work, four supported low-PGM Pt and PtRu catalysts were prepared using a new, simple, scalable technique: Controlled Surface Tension (CST) method. CST allows for a high density of very small multi-atom clusters. Catalysts were physically characterized using a wide array of techniques and tested for their ORR and HOR activity both ex-situ and integrated into operating AEMFCs. The PGM loading was reduced by a factor of 14 while achieving comparable performance to commercial catalysts. AEMFCs were also assembled with ultralow PGM loading (0.05 mgPGM cm -2 ), where PtRu anodes were paired with Fe–N–C cathodes to achieve a specific power of 25 W/mg PGM (40 W/mg Pt ).

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

Active Thermochemical Tables: Should the enthalpy of formation of gas phase boron atom be revised?

The Active Thermochemical Tables approach produces the enthalpy of formation of gas phase boron atom: Δ f H° 298 (B (g) ) = 570.48±0.61 kJ/mol and Δ f H° 0 (B (g) ) = 565.38±0.61 kJ/mol. This is about 5 kJ/mol higher and nearly an order of magnitude more accurate than the CODATA value. Here, while the ATcT value is in excellent agreement with the revisions proposed by Bauschlicher, Martin, and Taylor [J. Phys. Chem. A 103 (1999) 7715] and by Karton and Martin [J. Phys. Chem. A 111 (2007) 5936], it invalidates several earlier theoretical revisions that are too high by up to 5 kJ/mol.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2024

The STAG code: A fully relativistic super transition array calculation using Green’s functions

Calculating opacities for a wide range of plasma conditions (i.e. temperature, density, element) requires detailed knowledge of the plasma configuration space and electronic structure. For plasmas composed of heavier elements, relativistic effects are important in both the electronic structure and the details of opacity spectra. We extend our previously described superconfiguration and super transition array capabilities (Gill et al., 2023) to include a fully relativistic formalism. Further, the use of hybrid bound-continuum supershells in our superconfigurations demonstrates the importance of a consistent treatment of bound and continuum electrons in dense plasma opacities, and we expand the discussion of these consequences to include issues associated with equation of state and electron correlations between bound and continuum electrons.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2025

A fully ro-vibrationally resolved corona model for the molecular hydrogen Fulcher-𝛼 system

A ro-vibrationally resolved corona model for the molecular hydrogen Fulcher-𝛼 transition based on the Yacora solver is introduced. The model couples 1365 ro-vibrational levels of the 𝑋 1 ⁢𝛴$^+_𝑔$, 𝑑 3⁢ 𝛱 𝑢 and 𝑎 3 ⁢𝛴$^+_𝑔$ states via electron impact excitation from the ground state into the 𝑑 3⁢ 𝛱 𝑢 state and subsequent spontaneous emission into the 𝑎 3 ⁢𝛴$+_𝑔$ state. For the process of electron impact excitation a set of 45260 fully ro-vibrationally resolved cross sections calculated with the molecular convergent close-coupling (MCCC) method in the adiabatic-nuclei formulation is applied. The MCCC cross sections are compared with results of a scaling method used in other works, demonstrating the need for dedicated ro-vibrationally resolved cross sections. By post-processing the model output, entire Fulcher spectra can be simulated. These spectra are benchmarked with measurements from an inductively coupled plasma discharge at a pressure between 1.1–10 Pa and a RF power of 700 W. The model results agree very well with the experiment both in relative shape and in absolute value. A non-ro-vibrationally resolved, purely electronically resolved collisional radiative model for molecular hydrogen (including further states and reaction channels) is applied to investigate the validity of the corona approximation for the benchmark plasmas and the relevance of possible process extensions of the corona model. Furthermore, the influence of collisional quenching, autoionization and predissociation is discussed.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2022

Charge-density based convolutional neural networks for stacking fault energy prediction in concentrated alloys

A descriptor-less machine learning (ML) model based only on charge density images extracted from density functional theory (DFT) is developed to predict stacking fault energies (SFE) in concentrated alloys. The model is based on convolutional neural networks (CNNs) as one of the promising ML techniques for dealing with complex images and data. Identification of correct descriptors is a key bottleneck to develop ML models for predicting materials properties. Often, in most ML models, textbook physical descriptors such as atomic radius, valence charge and electronegativity are used as descriptors which have limitations because these properties change in concentrated alloys when multiple elements are mixed to form a solid solution. Here, we illustrate that, within the scope of DFT, the search for descriptors can be circumvented by electronic charge density, which is the backbone of the Kohn-Sham DFT and describes the system completely. The performance of our model is demonstrated by predicting SFE of concentrated alloys with an RMSE and R 2 of 6.18 mJ/m 2 and 0.87, respectively, validating the accuracy of the proposed approach.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Ultrafast Electron–Dipole Interactions in TeO- Photodetachment

We present direct experimental evidence of ultrafast coupling between ejected electrons and dynamically forming dipole moments in TeO, captured during the photodetachment of TeO?. By combining high-resolution cryogenic photoelectron spectroscopy with velocity-map imaging, we assess previously inaccessible excited states and resolve rich photoelectron angular distributions (PADs) that encode electron–dipole interactions. Systematic comparison of PADs from femtosecond and picosecond lasers reveals striking deviations from free-electron behavior, representing direct evidence of a transient dipole moment evolving on femtosecond timescales. Quantitative analysis pinpoints the dipole buildup time to be within ~60 fs, providing real-time access to the birth of a molecular dipole field. This work establishes a general approach to probing electron-dipole interactions in their formation stages, offering fundamental insights into the ultrafast interplay between departing electrons and transient polar systems — a process that lies at the core of atomic, molecular, and ultrafast physics.

Yang, Fan↗
DOE OSTI2025

Microscopic calculations with noniterative finite amplitude methods and the application to neutron radiative captures and inelastic scatterings

We derive the fully self-consistent quasiparticle random-phase approximation (QRPA) equations with noniterative finite amplitude methods and calculate the transition strengths of giant resonances. Then, we apply the QRPA results to both neutron radiative capture calculations based on the statistical Hauser-Feshbach theory and inelastic scattering calculations based on distorted-wave Born approximation (DWBA). We compare the calculated results with available experimental data and demonstrate how our approach can reproduce giant resonances and various nuclear reactions.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

Photonic circuits for laser stabilization with integrated ultra-high Q and Brillouin laser resonators

The integration of stabilized lasers, sources that generate spectrally pure light, will provide compact, low-cost solutions for applications including quantum information sciences, precision navigation and timing, metrology, and high-capacity fiber communications. We report a significant advancement in this field, demonstrating stabilization of an integrated waveguide Brillouin laser to an integrated waveguide reference cavity, where both resonators are fabricated using the same CMOS-compatible integration platform. We demonstrate reduction of the free running Brillouin laser linewidth to a 292 Hz integral linewidth and carrier stabilization to a 4.9 × 10 –13 fractional frequency at 8 ms reaching the cavity-intrinsic thermorefractive noise limit for frequencies down to 80 Hz. We achieve this level of performance using a pair of 56.4 x 10 6 quality factor Si 3 N 4 waveguide ring-resonators that reduce the high-frequency noise by the nonlinear Brillouin process and the low-frequency noise by Pound–Drever–Hall locking to the ultra-low loss resonator. These results represent an important step toward integrated stabilized lasers with reduced sensitivity to environmental disturbances for atomic, molecular, and optical physics (AMO), quantum information processing and sensing, and other precision scientific, sensing, and communications applications.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Observation and diagnostic application of Kr K-shell emission in magnetized liner inertial fusion experiments at Z

In a series of Magnetized Liner Inertial Fusion (MagLIF) experiments performed at the Z pulsed power accelerator of Sandia National Laboratories, beryllium liners filled with deuterium gas pressures in the 4–8 atm range and a tracer amount of krypton were imploded. At the collapse of the cylindrical implosion, temperatures in the 1–3 keV range and atom number densities of ∼1023 cm−3 were expected. The plasma was magnetized with a 10 T axial magnetic field. Krypton was added to the fuel for diagnosing implosion plasma conditions. Krypton K-shell line emission was recorded with the CRITR time-integrated transmission crystal x-ray spectrometer. The observation shows n = 2 to n = 1 line emissions in B-, Be-, Li-, and He-like Kr ions and is characteristic of the highest electron temperatures achieved in the thermonuclear plasma. Detailed modeling of the krypton atomic kinetics and radiation physics permits us to interpret the composite spectral feature, and it demonstrates that the spectrum is temperature sensitive. We discuss temperatures extracted from the krypton data analysis for experiments performed with several filling pressures.

Clapp, J. T. (ORCID:0000000219928146)↗
DOE OSTI2024

Silicon implantation and annealing in β -Ga 2 O 3 : Role of ambient, temperature, and time

Optimizing thermal anneals of Si-implanted β-Ga 2 O 3 is critical for low resistance contacts and selective area doping. Here we report the impact of annealing ambient, temperature, and time on the activation of room temperature ion-implanted Si in β-Ga 2 O 3 at concentrations from 5 × 10 18 to 1 × 10 20 cm −3 , demonstrating full activation (>80% activation, mobilities >70 cm 2 /V s) with contact resistances below 0.29 Ω mm. Homoepitaxial β-Ga 2 O 3 films, grown by plasma-assisted molecular beam epitaxy on Fe-doped (010) substrates, were implanted at multiple energies to yield 100 nm box profiles of 5 × 10 18 , 5 × 10 19, and 1 × 10 20 cm −3 . Anneals were performed in an ultra-high vacuum-compatible quartz furnace at 1 bar with well-controlled gas compositions. To maintain β-Ga 2 O 3 stability, p O2 must be greater than 10 −9 bar. Anneals up to p O2 = 1 bar achieve full activation at 5 × 10 18 cm −3, while 5 × 10 19 cm −3 must be annealed with p O2 ≤ 10 −4 bar, and 1 × 10 20 cm −3 requires p O2 < 10 −6 bar. Water vapor prevents activation and must be maintained below 10 −8 bar. Activation is achieved for anneal temperatures as low as 850 °C with mobility increasing with anneal temperatures up to 1050 °C, though Si diffusion has been reported above 950 °C. At 950 °C, activation is maximized between 5 and 20 min with longer times resulting in decreased carrier activation (over-annealing). This over-annealing is significant for concentrations above 5 × 10 19 cm −3 and occurs rapidly at 1 × 10 20 cm −3 . Rutherford backscattering spectrometry (channeling) suggests that damage recovery is seeded from remnant aligned β-Ga 2 O 3 that remains after implantation; this conclusion is also supported by scanning transmission electron microscopy showing retention of the β-phase with inclusions that resemble the γ-phase.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Controlled molecule injector for cold, dense, and pure molecular beams at the European x-ray free-electron laser

A permanently available molecular-beam injection setup for controlled molecules (COMO) was installed and commissioned at the small quantum systems (SQS) instrument at the European x-ray free-electron laser (EuXFEL). A b-type electrostatic deflector allows for pure state-, size-, and isomer-selected samples of polar molecules and clusters. The source provides a rotationally cold (T ≈ 1 K) and dense (ρ ≈ 10 8 cm −3 ) molecular beam with pulse durations up to 100 µs generated by a new version of the Even-Lavie valve. Here, a performance overview of the COMO setup is presented along with characterization experiments performed both with an optical laser at the Center for Free-Electron-Laser Science and with x rays at EuXFEL under burst-mode operation. COMO was designed to be attached to different instruments at the EuXFEL, in particular, the SQS and single particles, clusters, and biomolecules (SPB) instruments. This advanced controlled-molecules injection setup enables x-ray free-electron laser studies using highly defined samples with soft and hard x-ray FEL radiation for applications ranging from atomic, molecular, and cluster physics to elementary processes in chemistry and biology.

He, Lanhai↗