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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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Analytical chemistry of nuclear material: case studies from Los Alamos National Laboratory
Presented here are three case studies that demonstrate the breadth of bulk actinide analytical chemistry at Los Alamos National Laboratory (LANL). This laboratory was established during the Manhattan Project and is still considered one of the premier analytical laboratories for special nuclear materials characterization around the globe. First, the analytical chemistry of 238 Pu is presented, showcasing the unique challenges of this high activity isotope. Next, the analysis of 241 AmO 2 is discussed from the perspective of supporting nascent production at LANL. Finally, the analytical chemistry support of the production of plutonium non-destructive assay standards is discussed. Furthermore these examples paint a picture of the analytical capabilities needed to meet the dynamic challenges of LANL’s nuclear programs.
Rapid activation product separations from fission products and soil matrixes
We report that a rapid method for the separation and qualitative analysis of several neutron activation products ( 198 Au, 192 Ir, 72 Ga, 51 Cr, 191/195m/197 Pt, 54 Mn, 57 Co, and 59 Fe) from fission products and soil matrixes has been developed. Analytes were isolated within 20 h using ion exchange chromatography. After separation, the activation products were characterized by γ-spectroscopy and inductively coupled plasma-optical emission spectroscopy. Validation experiments demonstrated versatility of the method, showing that the activation products could be isolated from fresh fission products and other contaminants associated with complex soil matrixes.
Unique & challenging aspects of plutonium metal standards exchange program for actinide measurements
The Los Alamos National Laboratory exchange program is the only program of its kind for the distribution of plutonium (Pu) standards materials with a range of impurity contents to multiple laboratories for destructive measurements of elemental concentration. This paper discusses statistical methods used to address challenges in Pu metal exchange data by way of two case studies. Challenges include how to evaluate a data set when a large fraction of the values are minimum detection limits (MDLs), and how to determine potential outliers with limited in-formation on the true spread of the data.
Estimation of uncertainty for contour method residual stress measurements
This paper describes a methodology for the estimation of measurement uncertainty for the contour method, where the contour method is an experimental technique for measuring a two-dimensional map of residual stress over a plane. Random error sources including the error arising from noise in displacement measurements and the smoothing of the displacement surfaces are accounted for in the uncertainty analysis. The output is a two-dimensional, spatially varying uncertainty estimate such that every point on the cross-section where residual stress is determined has a corresponding uncertainty value. Both numerical and physical experiments are reported, which are used to support the usefulness of the proposed uncertainty estimator. The uncertainty estimator shows the contour method to have larger uncertainty near the perimeter of the measurement plane. For the experiments, which were performed on a quenched aluminum bar with a cross section of 51 × 76 mm, the estimated uncertainty was approximately 5 MPa (σ/E = 7 · 10⁻⁵) over the majority of the cross-section, with localized areas of higher uncertainty, up to 10 MPa (σ/E = 14 · 10⁻⁵).
Quantifying Pore Morphology in Spray-Formed Tantalum Using X-ray Micro-computed Tomography
In order to establish quantitative process–structure–property relationships in thermal spray coatings, a robust framework for defining (micro)structural characteristics is needed. Here, we present a quantitative characterization of the three-dimensional morphology of porosity in spray-formed tantalum samples based on high-resolution X-ray micro-computed tomography. Using synchrotron facilities, we acquired dozens of high-resolution scans, enabling a statistically meaningful comparison across multiple samples, different regions within samples, and spray processes. We quantify the spatial distribution, size, and topology of porous inclusions, with a significant focus on variability across samples and different spray processes (plasma and cold sprayed), as well as sensitivity to image segmentation and resolution. Based on a typical segmentation, we report porosities ranging from 0.9 to 1.7 pct for all samples tested, with significant sensitivity due to image segmentation resulting in estimates as low as 0.6 pct and as high as 4.8 pct. For the complex pore space morphology observed in these materials, we argue that a conventional analysis based on identifying individual pores is not well suited, and propose an alternative approach based on morphological metrics with a rich history in porous media literature, such as spatial correlations, local pore thickness, and scale-dependent sub-sampling. Spatial correlations indicate anisotropic splat structures, but only mildly anisotropic pores. Various measures of pore size show a wide distribution of sizes, ranging from sub-micron to 10-micron length scales. Scale-dependent variations in porosity suggest that representative volumes of several hundred microns are required for convergence of morphological metrics, with larger volumes for cold-spray materials. This work provides a robust quantitative basis for describing three-dimensional pore structure in thermal spray coatings.
Unexpected δ-Phase Formation in Additive-Manufactured Ni-Based Superalloy
Abstract not provided
ICME Design of a Castable, Creep-Resistant, Single-Crystal Turbine Alloy
Not provided.
CALPHAD Uncertainty Quantification and TDBX
CALPHAD uncertainty quantification (UQ) is the foundation of materials design with quantified confidence. We report a framework and software packages to enable CALPHAD UQ assessment and calculation using commercial CALPHAD software (Thermo-Calc). This Bayesian inference framework is coupled with a Markov chain Monte Carlo algorithm to establish uncertainty traces with a given thermodynamic database file (TDB) and corresponding experimental data points. This general framework is demonstrated with the Ni–Cr binary system. The algorithm is firstly validated on synthetic data with known ground truth. Then it is applied to real experimental data to generate posterior traces. We develop a file format named TDBX, which provides a single source of truth by combining the original TDB content and the traces for each assessed Gibbs energy parameter. CALPHAD UQ calculations are performed based on the TDBX file, from which uncertainties for phase boundaries, enthalpy curves, and solidification range are collected as examples of basic design parameters. This TDBX file with corresponding scripts are made open-source. Finally, the combination of CALPHAD UQ assessments and calculations connected by TDBX supports uncertainty-assisted modeling, enabling the integrated application of modern design with uncertainty methodologies to computational materials design.
Initial conceptual demonstration of control co-design for WEC optimization
Abstract While some engineering fields have benefited from systematic design optimization studies, wave energy converters have yet to successfully incorporate such analyses into practical engineering workflows. The current iterative approach to wave energy converter design leads to sub-optimal solutions. This short paper presents an open-source MATLAB toolbox for performing design optimization studies on wave energy converters where power take-off behavior and realistic constraints can be easily included. This tool incorporates an adaptable control co-design approach, in that a constrained optimal controller is used to simulate device dynamics and populate an arbitrary objective function of the user’s choosing. A brief explanation of the tool’s structure and underlying theory is presented. To demonstrate the capabilities of the tool, verify its functionality, and begin to explore some basic wave energy converter design relationships, three conceptual case studies are presented. In particular, the importance of considering (and constraining) the magnitudes of device motion and forces in design optimization is shown.
Dislocation mediated alignment during metal nanoparticle coalescence
Dislocation mediated alignment processes during gold nanoparticle coalescence were studied at low and high temperatures using molecular dynamics simulations and transmission electron microscopy. Particles underwent rigid body rotations immediately following attachment in both low temperature (500 K) simulated coalescence events and low temperature (~315 K) transmission electron microscopy beam heating experiments. In many low temperature simulations, some degree of misorientation between particles remained after rigid body rotations, which was accommodated by grain boundary dislocation nodes. These dislocations were either sessile and remained at the interface for the duration of the simulation or dissociated and cross-slipped through the adjacent particles, leading to improved co-alignment. Minimal rigid body rotations were observed during or immediately following attachment in high temperature (1100 K) simulations, which is attributed to enhanced diffusion at the particles' interface. However, rotation was eventually induced by {111} slip on planes parallel to the neck groove. These deformation modes led to the formation of single and multi-fold twins whose structures depended on the initial orientation of the particles. The driving force for {111} slip is attributed to high surface stresses near the intersection of low energy {111} facets in the neck region. The details of this twinning process were examined in detail using simulated trajectories, and the results reveal possible mechanisms for the nucleation and propagation of Shockley partials on consecutive planes. Deformation twinning was also observed in-situ using transmission electron microscopy, which resulted in the co-alignment of a set of the particles' {111} planes across their grain boundary and an increase in their dihedral angle. As a result, this constitutes the first detailed experimental observation of deformation twinning during nanoparticle coalescence, validating simulation results presented here and elsewhere.
Energetics of native defects, solute partitioning, and interfacial energy of Q precipitate in Al-Cu-Mg-Si alloys
The compound Al 3 Cu 2 Mg 9 Si 7 , is known as the Q-phase and forms as a thermodynamically stable precipitate during aging in the quaternary Al-Cu-Mg-Si system. We perform atomic-scale density functional theory (DFT) calculations of defect properties, solute partitioning, and interfacial stability of the Al 3 Cu 2 Mg 9 Si 7 (Q) precipitate. We find: (i) simple native point defect (i.e., vacancies and anti-sites) thermodynamics can partially explain the experimentally observed off-stoichiometry, such as the observed variation of compositions, Al 3+δ Cu 2 Mg 9-δ Si 7 (Mg-deficient and Al-rich) in experiment. (ii) Calculated solute-partitioning energies of common solutes allow us to define general rules for site-preference in the Q-phase in terms of electronic structure and atomic radius. To validate our DFT predictions, we perform atom-probe tomography (APT) experiments for six-different elements (Zn, Ni, Mn, Ti, V, and Zr). The results show that the partitioning behavior of solutes Ni, Zn, and Mn are consistent with DFT predictions, but the transition elements (Ti, V, and Zr), which are anomalously slow diffusers in Al, partition to the Q-phase in constrast to DFT partitioning energies. (iii) For the low energy interface ($11\bar{2}$) Q //(510) Al observed in needle shaped Q-precipitate, we survey various terminations and orientations and derive a low-energy interfacial structure. Here we find this low-energy interfacial model has Cu atoms nearest to the interface, which is in agreement with previous literature on Cu interfacial segregation at the Q'//α-Al interface. The computed interfacial energy (0.52 J/m 2 ) and the corresponding structure will be useful input to future multi-scale modeling of microstructural evolution.
Anisotropic thermal conductivity tensor of β-Y2Si2O7 for orientational control of heat flow on micrometer scales
Not Available
Sequence Analysis of 20,453 Severe Acute Respiratory Syndrome Coronavirus 2 Genomes from the Houston Metropolitan Area Identifies the Emergence and Widespread Distribution of Multiple Isolates of All Major Variants of Concern
Since the beginning of the severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) pandemic, there has been international concern about the emergence of virus variants with mutations that increase transmissibility, enhance escape from the human immune response, or otherwise alter biologically important phenotypes. In late 2020, several variants of concern emerged globally, including the UK variant (B.1.1.7), the South Africa variant (B.1.351), Brazil variants (P.1 and P.2), and two related California variants of interest (B.1.429 and B.1.427). These variants are believed to have enhanced transmissibility. For the South Africa and Brazil variants, there is evidence that mutations in spike protein permit it to escape from some vaccines and therapeutic monoclonal antibodies. On the basis of our extensive genome sequencing program involving 20,453 coronavirus disease 2019 patient samples collected from March 2020 to February 2021, we report identification of all six of these SARS-CoV-2 variants among Houston Methodist Hospital (Houston, TX) patients residing in the greater metropolitan area. Although these variants are currently at relatively low frequency (aggregate of 1.1%) in the population, they are geographically widespread. Houston is the first city in the United States in which active circulation of all six current variants of concern has been documented by genome sequencing. Finally, as vaccine deployment accelerates, increased genomic surveillance of SARS-CoV-2 is essential to understanding the presence, frequency, and medical impact of consequential variants and their patterns and trajectory of dissemination.
Trajectory of Growth of Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2) Variants in Houston, Texas, January through May 2021, Based on 12,476 Genome Sequences
Certain genetic variants of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) are of substantial concern because they may be more transmissible or detrimentally alter the pandemic course and disease features in individual patients. SARS-CoV-2 genome sequences from 12,476 patients in the Houston Methodist health care system diagnosed from January 1 through May 31, 2021 are reported here. Prevalence of the B.1.1.7 (Alpha) variant increased rapidly and caused 63% to 90% of new cases in the latter half of May. Eleven B.1.1.7 genomes had an E484K replacement in spike protein, a change also identified in other SARS-CoV-2 lineages. Compared with non–B.1.1.7-infected patients, individuals with B.1.1.7 had a significantly lower cycle threshold (a proxy for higher virus load) and significantly higher hospitalization rate. Other variants [eg, B.1.429 and B.1.427 (Epsilon), P.1 (Gamma), P.2 (Zeta), and R.1] also increased rapidly, although the magnitude was less than that in B.1.1.7. Twenty-two patients infected with B.1.617.1 (Kappa) or B.1.617.2 (Delta) variants had a high rate of hospitalization. Breakthrough cases (n = 207) in fully vaccinated patients were caused by a heterogeneous array of virus genotypes, including many not currently designated variants of interest or concern. Finally, in the aggregate, this study delineates the trajectory of SARS-CoV-2 variants circulating in a major metropolitan area, documents B.1.1.7 as the major cause of new cases in Houston, TX, and heralds the arrival of B.1.617 variants in the metroplex.
On the benefits of negative hydrodynamic interactions in small tidal energy arrays
Not Available
Cosmic antihelium-3 nuclei sensitivity of the GAPS experiment
The General Antiparticle Spectrometer (GAPS) is an Antarctic balloon experiment designed for low-energy (0.1-0.3 GeV/n) cosmic antinuclei as signatures of dark matter annihilation or decay. GAPS is optimized to detect low-energy antideuterons, as well as to provide unprecedented sensitivity to low-energy antiprotons and antihelium nuclei. The novel GAPS antiparticle detection technique, based on the formation, decay, and annihilation of exotic atoms, provides greater identification power for these low-energy antinuclei than previous magnetic spectrometer experiments. This work reports the sensitivity of GAPS to detect antihelium-3 nuclei, based on full instrument simulation, event reconstruction, and realistic atmospheric influence simulations. The report of antihelium nuclei candidate events by AMS-02 has generated considerable interest in antihelium nuclei as probes of dark matter and other beyond the Standard Model theories. GAPS is in a unique position to detect or set upper limits on the cosmic antihelium nuclei flux in an energy range that is essentially free of astrophysical background. In three 35-day long-duration balloon flights, GAPS will be sensitive to an antihelium flux on the level of $1.3^{+4.5}_{-1.2} $ ∙ 10 -6 m -2 sr -1 s -1 (GeV/n) -1 (95% confidence level) in the energy range of 0.11-0.3 GeV/n, opening a new window on rare cosmic physics.