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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 505 records · Page 28
All sourcesNASA NTRSDOE OSTI
NASA NTRS2001

Equiaxed Dendritic Solidification Experiment (EDSE)

The objective of the research is to quantitatively determine and understand the fundamental mechanisms that control the microstructural evolution during equiaxed dendritic solidification. A microgravity experiment will be conducted to obtain benchmark data on the transient growth and interaction of up to four equiaxed crystals of a pure and transparent metal analog (succinonitrile, SCN) under strictly diffusion-dominated conditions. Of interest in the experiment are the transient evolution of the primary and secondary dendrite tip speeds, the dendrite morphology and solid fraction, the tip selection criterion, and the temperature field in the melt for a range of interaction "strengths" between the crystals. The experiment extends the microgravity measurements of Glicksman and co-workers isothermal dendritic growth experiment (IDGE) for steady growth of a single dendrite to a case where growth transients are introduced due to thermal interactions between neighboring dendrites - a situation closer to actual casting conditions. Corresponding Earth-based experiments will be conducted to ascertain the influence of melt convection. The experiments are supported by a variety of analytical models and numerical simulations. The data will be used to develop and test theories of transient dendritic growth and the solidification of multiple interacting equiaxed crystals in a supercooled melt.

Beckermann, C.↗
DOE OSTI2022

Ice processes in Antarctica: identification via multi-wavelength active and passive measurements and model evaluation (Final Report)

This project is based on new multi-frequency radar observations collected during the AWARE field campaign in 2016 at McMurdo Station by the ARM Mobile facility. Three scientific goals have been achieved. We have developed ice and mixed-phase cloud microphysics retrievals from multi-wavelength radar observations and ancillary observations, generally applicable at ARM sites. These technique generally better characterize the size of the ice crystals, their equivalent water content and the degree of riming better than using single wavelength techniques. We have characterized ice microphysical properties and ice processes via multi-frequency signatures. We have identified a unique mode in the McMurdo dataset appearing at quite cold temperature that we have attributed to riming processes. Triple frequency radar measurements unfortunately were available only for a short period but our work lays the foundation for building climatological and testing their replicability in models. Simultaneously case studies from the AWARE campaign have been exploited to evaluate and improve the NASA GISS ModelE3 climate model, including selection of case studies for combined goals of (i) running side-by-side using large-eddy simulation (LES) and ModelE3 in single-column model (SCM) mode and (ii) fingerprinting cloud processes in multi-wavelength radar observations. The different components of this work have contributed to 15 published papers with two currently under review.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Application of a deep learning semantic segmentation model to helium bubbles and voids in nuclear materials

Imaging nanoscale radiation-induced defects using the transmission electron microscope (TEM) is a key factor in the successful implementation of materials for nuclear energy structural applications. Analyzing each defect in a TEM micrograph is currently a manual task. To identify the defects in a single image can take anywhere from 15 min to an hour and a project can require the analysis of anywhere from tens to ≥ 100 images. Here, we use artificial intelligence (AI) models to automate this task. For simplification, we evaluated images with only a single type of defect; helium bubbles. Additionally, we performed semantic segmentation of these helium bubble defects in electron microscopy images of irradiated FeCrAl alloys using a deep learning DefectSegNet model. This model, which was previously used to classify crystal defects, is inspired by the classic DenseNet and U-Net image segmentation models. It claims high spatial resolution, but has poor performance at object boundaries. Our paper improves the DefectSegNet model’s application by adding two new features. First, the DefectSegNet model is applied not only to perform calculation pixel-wise but also object (or feature) wise. Because object-wise metrics are directly relevant to our final goal of detecting bubbles, whereas pixel-wise classification is only an intermediate step, it is an important part of our study. Second, a distance map loss (DML) function has been added to increase its performance at object boundaries. It is crucial to accurately represent defects boundaries, especially bubbles, in order to track the bubble-induced swelling caused by irradiation. The boundary-focused DML function is also compared to other loss functions like Cross-entropy, Weighted Binary Cross Entropy (WBCE), Dice and Intersection over Union (IOU). Finally, by incorporating new features, we found a marked improvement on segmentation quality and better shape preservation at the boundaries and areas of the bubbles.

42 ENGINEERING↗
DOE OSTI2025

Development of a Transferable Density-Functional Tight-Binding Model for Organic Molecules at the Water/Platinum Interface

A computationally efficient and transferable approach for modeling reactions at metal/water interfaces could significantly accelerate our understanding and ultimately the development of new catalytic transformations, particularly in the context of the emerging field of biomass conversion. Here, we present a parametrization of Pt–X (X = H, O, C) density-functional tight-binding (DFTB) for addressing this need. We first constructed Pt–H, Pt–O, and Pt–C repulsive potential splines. These pairwise parameters were then augmented to include many-body interactions using the Chebyshev Interaction Model for Efficient Simulation (ChIMES). We compare the geometrical and energetic performances of both DFTB and DFTB/ChIMES methods with DFT reference data across a variety of organic molecules at the platinum surface from nanoparticles to single-crystal surfaces. DFTB shows limited transferability between extended crystal surfaces and small nanoparticles. This transferability is significantly improved through the introduction of three-body interactions with Pt in DFTB/ChIMES, which provides consistent results across various systems, with reductions in the RMSD from around 30 kcal/mol in DFTB to around 10 kcal/mol. We demonstrate the stability and reliability of the obtained parameters by performing metadynamic simulations for the adsorption of phenol on Pt(111). We observe that DFTB itself is undersolvating the surface, leading to only one or two chemisorbed water molecules in a c(4 × 6) unit cell. In contrast, DFTB/ChIMES leads to a coverage of about 0.5 ML and successfully captures the chemisorbed mode of phenol at both the solid/liquid and the solid/gas interfaces. Furthermore, in agreement with experimental measurements, the adsorption at the solid/liquid interface is significantly weaker than that at the solid/gas interface. As a result, we highlight that even with DFTB, where we can accumulate dynamics for more than 1 ns for a given system, the simulations are not fully converged.

Adsorption↗
DOE OSTI2023

Crystal dissolution by particle detachment

Crystal dissolution, which is a fundamental process in both natural and technological settings, has been predominately viewed as a process of ion-by-ion detachment into a surrounding solvent. Here we report a mechanism of dissolution by particle detachment (DPD) that dominates in mesocrystals formed via crystallization by particle attachment (CPA). Using liquid phase electron microscopy to directly observe dissolution of hematite crystals — both compact rhombohedra and mesocrystals of coaligned nanoparticles — we find that the mesocrystals evolve into branched structures, which disintegrate as individual sub-particles detach. The resulting dissolution rates far exceed those for equivalent masses of compact single crystals. Applying a numerical generalization of the Gibbs-Thomson effect, we show that the physical drivers of DPD are curvature and strain inherently tied to the original CPA process. Based on the generality of the model, we anticipate that DPD is widespread for both natural minerals and synthetic crystals formed via CPA.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1982

Thermoelectric refrigeration for temperatures below 100 K: A study of titanium sesquioxide

Previous measurements of the specific heat of V-doped Ti2O3 at low temperatures were explained by a model which also suggested the material would have a high thermoelectric figure-of-merit. The sample preparation, experimental apparatus, and the results of measurements on the thermal conductivity, thermoelectric power, and electrical resistivity of a single crystal Ti2O3 - 4% V sample are described. The results are used to derive the thermoelectric figure-of-merit between 5 and 300 K. The figure-of-merit is much smaller than expected and of little practical value because of the very high phonon thermal conductivity.

Redebaugh, R.↗
NASA NTRS1991

Comments on the paper 'Does the subgrain size influence the rate of creep'?

A reply is given to a recent paper which questioned the validity of experimental observations and conclusions on the importance of cells in determining the creep behavior of materials. The reply clarifies experimental procedures and observations on NaCl single crystals and examines the importance of cells in determining creep behavior. It is concluded that cells are not spurious microstructural features and that they should be included along with subgrains and 'free' dislocations in developing creep models.

Raj, S. V.↗
NASA NTRS1999

Secondary Electron Emission Spectroscopy of Diamond Surfaces

This report presents the results of the secondary electron emission spectroscopy study of hydrogenated diamond surfaces for single crystals and chemical vapor-deposited polycrystalline films. One-electron calculations of Auger spectra of diamond surfaces having various hydrogen coverages are presented, the major features of the experimental spectra are explained, and a theoretical model for Auger spectra of hydrogenated diamond surfaces is proposed. An energy shift and a change in the line shape of the carbon core-valence-valence (KVV) Auger spectra were observed for diamond surfaces after exposure to an electron beam or by annealing at temperatures higher than 950 C. This change is related to the redistribution of the valence-band local density of states caused by hydrogen desorption from the surface. A strong negative electron affinity (NEA) effect, which appeared as a large, narrow peak in the low-energy portion of the spectrum of the secondary electron energy distribution, was also observed on the diamond surfaces. A fine structure in this peak, which was found for the first time, reflected the energy structure of the bottom of the conduction band. Further, the breakup of the bulk excitons at the surface during secondary electron emission was attributed to one of the features of this structure. The study demonstrated that the NEA type depends on the extent of hydrogen coverage of the diamond surface, changing from the true type for the completely hydrogenated surface to the effective type for the partially hydrogenated surface.

Krainsky, Isay L.↗
DOE OSTI2024

Mechanism of DNA origami folding elucidated by mesoscopic simulations

Abstract Many experimental and computational efforts have sought to understand DNA origami folding, but the time and length scales of this process pose significant challenges. Here, we present a mesoscopic model that uses a switchable force field to capture the behavior of single- and double-stranded DNA motifs and transitions between them, allowing us to simulate the folding of DNA origami up to several kilobases in size. Brownian dynamics simulations of small structures reveal a hierarchical folding process involving zipping into a partially folded precursor followed by crystallization into the final structure. We elucidate the effects of various design choices on folding order and kinetics. Larger structures are found to exhibit heterogeneous staple incorporation kinetics and frequent trapping in metastable states, as opposed to more accessible structures which exhibit first-order kinetics and virtually defect-free folding. This model opens an avenue to better understand and design DNA nanostructures for improved yield and folding performance.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2020

Single-pass Cr:ZnSe amplifier for broadband infrared undulator radiation

An amplifier based on a highly-doped chromium zinc-selenide (Cr:ZnSe) crystal is proposed to increase the pulse energy emitted by an electron bunch after it passes through an undulator magnet. The primary motivation is a possible use of the amplified undulator radiation emitted by a beam circulating in a particle accelerator storage ring to increase the particle beam’s phase-space density—a technique dubbed optical stochastic cooling (OSC). This paper uses a simple four energy level model to estimate the single-pass gain of Cr:ZnSe and presents numerical calculations combined with wave-optics simulations of undulator radiation to estimate the expected properties of the amplified undulator wave-packet.

43 PARTICLE ACCELERATORS↗
DOE OSTI2020

A predictive strain-gradient model with no undetermined constants or length scales

A general meso–scale (GM) crystal plasticity (CP) model was developed that accounts for lower-order (strain hardening) and higher-order (internal stress) effects of geometrically necessary dislocations (GNDs). It is predictive: no arbitrary parameters or length scales were invoked and no ad hoc numerical techniques were employed. It uses general stress field equations for GND content and a novel harmonization technique to enforce consistency of elastic long-range singular defect fields with applied elastic-plastic fields. The model facilitates implementation in commercial finite element programs without requiring special elements, special boundary conditions, or access to element shape functions. GM simulations confirmed, with improved accuracy, previously published predictions of the Hall-Petch effect, Bauschinger effect, and anelasticity. Previously unpredicted phenomena were also predicted: anelasticity and hysteresis for single Ta crystals and strain-hardening stagnation. The internal stresses (higher-order effect) dominate at large length scales, while at small length scales, the GND density hardening (lower-order effect) dominates. As a result, GM predicts that strain heterogeneity and consequent GND internal stresses are important factors in anelasticity.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Field Test Report Neutron Scintillator Array Dry Storage Cask Scanner FY2024

During two weeks of Field Testing at the Idaho National Laboratory INTEC Cask Farm in July and August 2024, the LLNL Dry Storage Cask Scanner Array was lifted on top of an MC-10 dry storage fuel cask and operated to acquire neutron and gamma-ray data from the 24 fuel bundle positions. Neutron and gamma-ray data acquisition scans across the top of the cask of varying dwell times were performed July 15-18, 2024 and August 19-22, 2024 to evaluate the ability of the scanner data to reveal asymmetries in the fuel positions that reflect asymmetries in the MC-10 cask fuel bundle loading. The MC-10 cask 24 position fuel bundle loading at the INTEC Cask Farm is well documented, including the locations of six empty fuel bundle positions. This loading presents an opportunity to test the ability of the scanner system to detect diversion of spent fuel bundles as well as to validate the MC-10 cask MCNP modeling. The cask scanner array consists of six Stilbene crystal scintillator detectors and a linear actuator frame that moves the six detectors across the MC-10 dry storage cask to obtain data above each of the 24 fuel bundle positions. The detectors are connected to a pulse-shape discrimination data acquisition system capable of generating separate neutron and gamma-ray spectra for each detector and for each scan position. From the prior single detector Field Test in 2021 and iteration with MCNP modeling, the neutron and gamma-ray data were analyzed in multiple energy regions to identify an analysis method that would provide the strongest and most consistent signature of the asymmetric MC-10 cask fuel loading1 . From both the 2021 Field Test and the current Field Test results, the neutron capture gamma-ray count rate around 2.2 MeV provides the strongest signature of the asymmetric MC-10 cask fuel loading and has qualitative agreement with MCNP calculations. Counting all gamma-rays produces a similar signature. Neutrons emerging from the cask top are moderated and captured by the hydrogen in the polyethylene moderator and scintillator detector, producing a 2.2 MeV gamma ray which is seen in the scintillator gamma-ray spectrum. The count rate in the 2.2 MeV gamma-ray region is ~50 c/s, which is ~1000x higher than the ~0.05 n/s rate in the > 4MeV neutron region, and ~50x greater than the ~1 n/s rate in the neutrons > 500 keV region. Analysis of the 2.2 MeV neutron-capture Compton-scattered gamma-rays produces a statistically significant signature of the INTEC Cask Farm MC-10 asymmetric fuel loading. MCNP simulations indicate that the average neutron energy spectrum offers the potential to detect a large asymmetry from several missing bundles as well as individual missing fuel bundles. Testing this feature will require measurements on a cask with single missing elements.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
NASA NTRS2003

Models of Mass Transport During Microgravity Crystal Growth of Alloyed Semiconductors in a Magnetic Field

Alloyed semiconductor crystals, such as germanium-silicon (GeSi) and various II-VI alloyed crystals, are extremely important for optoelectronic devices. Currently, high-quality crystals of GeSi and of II-VI alloys can be grown by epitaxial processes, but the time required to grow a certain amount of single crystal is roughly 1,000 times longer than the time required for Bridgman growth from a melt. Recent rapid advances in optoelectronics have led to a great demand for more and larger crystals with fewer dislocations and other microdefects and with more uniform and controllable compositions. Currently, alloyed crystals grown by bulk methods have unacceptable levels of segregation in the composition of the crystal. Alloyed crystals are being grown by the Bridgman process in space in order to develop successful bulk-growth methods, with the hope that the technology will be equally successful on earth. Unfortunately some crystals grown in space still have unacceptable segregation, for example, due to residual accelerations. The application of a weak magnetic field during crystal growth in space may eliminate the undesirable segregation. Understanding and improving the bulk growth of alloyed semiconductors in microgravity is critically important. The purpose of this grant to to develop models of the unsteady species transport during the bulk growth of alloyed semiconductor crystals in the presence of a magnetic field in microgravity. The research supports experiments being conducted in the High Magnetic Field Solidification Facility at Marshall Space Flight Center (MSFC) and future experiments on the International Space Station.

Ma, Nancy↗
DOE OSTI2026

Terahertz‐Nanoscale Visualization of the Microscopic Spin‐Charge Architecture of Colossal Magnetoresistive Switching

Resolving sub-10 nm spin switching and the associated terahertz (THz) electrodynamics during the colossal magnetoresistance (CMR) transition is a definitive frontier in reaching the fundamental spatial, temporal, and energy-dissipation limits of spin-electronics. Yet, simultaneous control of high magnetic field, cryogenic environment, and nanometer resolution has remained an elusive benchmark for THz nanoscopy, leaving the local THz dynamics of these transitions largely unexplored. Here, we overcome these limitations by utilizing a custom-built cryogenic magneto-THz scattering-type scanning near-field optical microscopy (cm-THz-sSNOM) to resolve the near-field THz spectroscopic evolution of the magnetic field-driven CMR transition in a manganite single crystal. Our measurements provide a nanoscale visualization of the THz conductivity, capturing the moment that magnetic-field-induced spin switching triggers the transition from an antiferromagnetic insulator to a ferromagnetic metal. An ellipsoidal near-field model reveals a multi-scale transition initiated by 1–2 nm isolated spin-flip sites at low magnetic fields, which coalesce into ∼15 nm conducting regions as the threshold field is approached. These results provide an nano-THz view of CMR switching, establishing an analysis framework for mapping spin–charge–lattice–orbit–coupled dynamics at spatial scales that transcend the nominal sSNOM resolution.

Haeuser, Samuel [Iowa State University, Ames, IA (↗
DOE OSTI2022

Prismatic-to-basal plastic slip transition in zirconium

Here, we model three-dimensional dislocation ensembles in Zr pillars using newly developed mobility laws for dislocations on prismatic and basal planes. The effects of the loading orientation and temperature on the micro-scale mechanical response of single crystals are systematically explored. Easy dislocation glide is observed on prismatic planes, while hard glide occurs on basal planes. By selection of sample temperature and loading orientation, we show that the transition from prismatic to basal glide of dislocation ensembles can be controlled. We also show that the presence of dislocation cross-slip strongly promotes prismatic glide as a result of prismatic/basal cross-slip energy asymmetry. Cross-slip does not alter the occurrence of plastic slip transition but only induces a shift towards higher temperatures. The preponderance of plastic slip on basal or prismatic planes is found to be mediated by a transitional dislocation, which is composed of glissile segments on parallel prismatic planes connected by glissile super-jogs on basal planes. These findings provide a mechanistic understanding of experiments and highlight the significance of transitional prismatic-basal dislocations on the macroscopic characteristics of plasticity in HCP crystals.

36 MATERIALS SCIENCE↗
DOE OSTI2023

A scalable transformer model for real-time decision making in neutron scattering experiments

The U.S. Department of Energy's (DOE's) neutron research facilities at Oak Ridge National Laboratory (ORNL), including the High Flux Isotope Reactor (HFIR) and the Spallation Neutron Source (SNS), are a state-of-the-art neutron scattering facility that allows researchers to study the structure and dynamics of materials at the atomic scale. At the SNS, neutrons are measured using the time-of-flight (TOF) technique as they move through a neutron beamline to interact with a sample. Large volumes of neutron scattering data are collected and recorded in neutron event mode. Optimal productivity of the TOF instrument is limited due to the lack of real-time data analysis tools. The large amount of data generated by the experiments can be challenging to process and analyze in real time, particularly for experiments that require rapid feedback and adjustment of experimental parameters. The regular computer/workstation cannot keep up with the experiment speed to provide real-time feedback to adjust experimental parameters, so connecting the supercomputers available to the neutron facility is necessary to achieve real-time data analysis and experiment steering. To address this challenge, we exploit the Frontier supercomputer at Oak Ridge Leadership Computing Facility (OLCF) to train a scalable temporal fusion transformer model for real-time decision making of TOF neutron scattering experimentation. Here, in this paper, we present the results using Frontier to provide the processing power needed to rapidly process and analyze large volumes of single-crystal diffraction data collected at TOPAZ, a neutron time-of-flight Laue single-crystal diffractometer at the SNS.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Colossal Grains for a New Structural Paradigm in Thin-Film Photovoltaics

II-VI based thin-film photovoltaics (PV) have experienced substantial commercial success on a foundation of fast large-scale deposition and processing. This type of processing, regardless of material type, nearly always results in small grain (nm to several um diameters) polycrystalline material that, if not for effective grain boundary (GB) and defect passivation, would severely limit PV performance. In the case of CdTe based PV technology, the nearly ubiquitous CdCl2 treatment is used, in part, to passivate the polycrystalline p-type absorber even though Cl is known to (and used to) compensate p-type II-VI materials. Given that VOC is still the most limited performance metric and it can only be improved through higher p-type absorber concentrations, CdCl2 treatments may be holding the technology back. In this talk, we will discuss results related to a process by which small grain CdSeTe material is rapidly transformed into very large grain material (100-1000um diameters, Fig. 1a). This explosive recrystallization, which we have termed colossal grain growth (CGG), occurs by a Cl free process with thin films (<10um) deposited using the same fast deposition techniques the industry has relied on for more than a decade. Our modeling suggests that GB recombination becomes significantly less important at these grain sizes and thus may eliminate the need for a CdCl2 treatment. This result is complimented by previous results of epitaxial growth at high rates on single crystal seed layers. Thin CdSeTe CGG seed layers can be used for rapid epitaxy of CdTe to complete a standard device stack (Fig.1b). This is an optimistic view and the current limitations and challenges related to this process and these materials will also be discussed, including alloy and substrate roughness sensitivity, intragrain material quality, and complex defect chemistry. These challenges are not insignificant but overcoming them may enable a new structural paradigm for thin-film PV.

CdTe↗