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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 469 records · Page 26
All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

Investigation of temperature dependence of fracture toughness in high-dose HT9 steel using small-specimen reuse technique

The temperature dependence of fracture toughness in HT9 steel irradiated to 3–145 dpa at 380–503 degrees*C was investigated using miniature three-point bend (TPB) fracture specimens. A miniature-specimen reuse technique has been established: the tested halves of subsize Charpy impact specimens with dimensions of 27 mm *3mm* 4 mm were reused for this fracture test campaign by cutting a notch with a diamond-saw in the middle of each half, and by fatigue-precracking to generate a sharp crack tip. It was confirmed that the fracture toughness of HT9 steel in the dose range depends more strongly on the irradiation temperature than the irradiation dose. At an irradiation temperature <430 *degreesC, the fracture toughness of irradiated HT9 increased with the test temperature, reached an upper shelf of 180—200 MPa*m^.5 at 350–450 degrees*C, and then decreased with the test temperature. At an irradiation temperature >430 degrees*C, the fracture toughness was nearly unchanged up to about 450 *degreesC and decreased slowly with test temperatures in a higher temperature range. Such a rather monotonic test temperature dependence after high-temperature irradiation is similar to that observed for an archive material generally showing a higher degree of toughness. A brittle fracture without stable crack growth occurred in only a few specimens with relatively lower irradiation and test temperatures. In this discussion, these TPB fracture toughness data are compared with previously published data from 12.7 mm diameter disc compact tension (DCT) specimens.

Baek, Jong-Hyuk↗
DOE OSTI2017

The Use of Positrons to Survey Alteration Layers on Synthetic Nuclear Waste Glasses

In order to safeguard society and the environment, understanding radioactive waste glass alteration mechanisms in interactions with solutions and near-field materials, such as Fe, is essential to nuclear waste repository performance assessments. Alteration products are formed at the surface of glasses after reaction with solution. In this study, glass altered in the presence of Fe0 in aqueous solution formed two alteration layers: one embedded with Fe closer to the surface and one without Fe found deeper in the sample. Both layers were found to be thinner than the alteration layer found in glass altered in aqueous solution only. For the first time, Doppler Broadening Positron Annihilation Spectroscopy (DB-PAS) is used to non-destructively characterize the pore structures of glass altered in the presence of Fe0. Advantages and disadvantages of DB-PAS compared to other techniques used to analyze pore structures for altered glass samples are discussed. Ultimately, DB-PAS has shown to be an excellent choice for pore structure characterization for glasses with multiple alteration layers. Monte Carlo modeling predicted positron trajectories through the layers, and helped explain DB-PAS data, which showed that the deeper alteration layer without Fe had a similar composition and pore structure to layers on glass altered in water only.

Doppler Broadening Positron Annihilation Spectrosc↗
DOE OSTI2017

Fission Product Yields from 232Th, 238U, and 235U Using 14 MeV Neutrons

Neutron-induced fission yield studies using deuterium-tritium fusion-produced 14 MeV neutrons have not yet directly measured fission yields from fission products with half-lives on the order of seconds (far from the line of nuclear stability). Fundamental data of this nature are important for improving and validating the current models of the nuclear fission process. Cyclic neutron activation analysis (CNAA) was performed on three actinide targets–thorium-oxide, depleted uranium metal, and highly enriched uranium metal–at the University of Michigan's Neutron Science Laboratory (UM-NSL) using a pneumatic system and Thermo-Scientific D711 accelerator-based fusion neutron generator. This was done to measure the fission yields of short-lived fission products and to examine the differences between the delayed fission product signatures of the three actinides. The measured data were compared against previously published results for 89Kr, -90, and -92 and 138Xe, -139, and -140. The average percent deviation of the measured values from the Evaluated Nuclear Data Files VII.1 (ENDF/B-VII.1) for thorium, depleted-uranium, and highly-enriched uranium were -10.2%, 4.5%, and -12.9%, respectively. In addition to the measurements of the six known fission products, 23 new fission yield measurements from 84As to 146La are presented.

Pierson, Bruce D.↗
DOE OSTI2018

Kinetics calculation of fast periodic pulsed reactors using MCNP6

Fast periodic pulsed reactor is a type of reactor in which the fission bursts are formed entirely with external reactivity modulation with a specified time periodicity. This type of reactors could generate much larger intensity of neutron beams for experimental use, compared with the steady state reactors. In the design of fast periodic pulsed reactors, the time dependent simulation of the power pulse is majorly based on a point kinetic model, which is known to have limitations. A more accurate calculation method is desired for the design analyses of fast periodic pulsed reactors. Monte Carlo computer code MCNP6 is used for this task due to its three dimensional transport capability with a continuous energy library. Some new routines were added to simulate the rotation of the movable reflector parts in the time dependent calculation. Fast periodic pulsed reactor IBR-2M was utilized to validate the new routines. This reactor is periodically in prompt supercritical state, which lasts for similar to 400 mu s, during the equilibrium state. This generates long neutron fission chains, which requires tremendously large amount of computation time during Monte Carlo simulations. Russian Roulette was applied for these very long neutron chains in MCNP6 calculation, combined with other approaches to improve the efficiency of the simulations. In the power pulse of the IBR-2M at equilibrium state, there is some discrepancy between the experimental measurements and the calculated results using the point kinetics model. MCNP6 results matches better the experimental measurements, which shows the merit of using MCNP6 calculation relative to the point kinetics model.

Zhong, Z.↗
DOE OSTI2016

Characterization of a gamma-ray tracking array: A comparison of GRETINA and Gammasphere using a 60 Co source

In this paper, we provide a formalism for the characterization of the tracking arrays with emphasis on the proper corrections required to extract their photopeak efficiencies and peak-to-total ratios. The methods are first applied to Gammasphere, a well characterized 4pi array based on the principle of Compton suppression, and subsequently to GRETINA. The tracking efficiencies are then discussed and some guidelines as to what clustering angle to use in the tracking algorithm are presented. It was possible, using GEANT4 simulations, to scale the measured efficiencies up to the expected values for the full 4pi implementation of GRETA.

efficiency measurements↗
DOE OSTI2017

Nanoscale imaging of alteration layers of corroded international simple glass particles using ToF-SIMS

Glass particles with dimensions typically ranging from tens to hundreds of microns are often used in glass corrosion research in order to accelerate testing. Two-dimensional and three-dimensional nanoscale imaging techniques are badly needed to characterize the alteration layers at the surfaces of these corroded glass particles. Time-of-flight secondary ion mass spectrometry (ToF-SIMS) can provide a lateral resolution as low as ~100 nm, and, compared to other imaging techniques, is sensitive to elements lighter than carbon. In this work, we used ToF-SIMS to characterize the alteration layers of corroded international simple glass (ISG) particles. At most particle surfaces, inhomogeneous or no alteration layers were observed, indicating that the thickness of the alterations layers may be too thin to be observable by ToF-SIMS imaging. Relatively thick (e.g., 1-10 microns) alteration layers were inhomogeneously distributed at a small portion of surfaces. More interestingly, some large-size (tens of microns) glass particles were fully altered. Above observations suggest that weak attachment and the defects on ISG particle surfaces play an important role in ISG glass corrosion.

alteration layer↗
DOE OSTI2016

Search for high-mass new phenomena in the dilepton final state using proton–proton collisions at s = 13 TeV with the ATLAS detector

A search is conducted for both resonant and non-resonant high-mass new phenomena in dielectron and dimuon final states. The search uses 3.2 fb-1of proton–proton collision data, collected at √s = 13 TeV by the ATLAS experiment at the LHC in 2015. The dilepton invariant mass is used as the discriminating variable. No significant deviation from the Standard Model prediction is observed; therefore limits are set on the signal model parameters of interest at 95% credibility level. Upper limits are set on the cross-section times branching ratio for resonances decaying to dileptons, and the limits are converted into lower limits on the resonance mass, ranging between 2.74 TeV and 3.36 TeV, depending on the model. Lower limits on the ℓℓqq contact interaction scale are set between 16.7 TeV and 25.2 TeV, also depending on the model.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Optimization of an aerostructural machining process using physics-guided Bayesian stability modelling

Existing algorithms for predicting milling chatter have not been widely adopted in industry since they require specialized instruments to measure the stability inputs. This study describes how the machining process for a meter-scale aluminum aerostructure was optimized using a physics-guided Bayesian stability model. The study was performed in collaboration with an industrial partner on production machines to evaluate the practicality of the proposed method under real-world conditions. For each cutting tool, the Bayesian approach automatically selected a small number of cutting tests, which were monitored using a microphone to observe the chatter frequency. The algorithm learned the system dynamics, cutting forces, and stability map from these test results. A novel algorithm for predicting tool bending stress was incorporated into the test selection algorithm to avoid tool breakage. On average, each set of optimized cutting parameters required less than six tests to identify and were 97% more productive than baseline parameters from the cutting tool manufacturer. The machining program was then further optimized using commercial feedrate scheduling software to remove cutting force spikes and reduce air cutting time. Five components were machined using the optimized process. These results demonstrate the potential for physics-guided Bayesian models to improve productivity in industrial settings.

Cornelius, Aaron [UT Knoxville]↗
DOE OSTI2019

Spatial heterogeneity analysis of the effects of urbanization on airport CO2 emissions in China - A geographically weighted approach using nighttime light data

Regional disparities in carbon dioxide (CO2) emissions from airports at the city level are of increasing importance for low-carbon development of the civil aviation sector. However, CO2 emissions from airport operations have rarely been estimated and discussed. We investigate the main driving forces of airport CO2 emissions by using Ordinary Least Square (OLS) and Geographically Weighted Regression (GWR) models, separately, to investigate whether urbanization drives airport CO2 emissions and to investigate spatial heterogeneity at the city level. Nighttime light (NTL) data from satellite observations are adopted as a proxy for urbanization. We obtained energy consumption data by end-use purpose for 70 airports in China and calculated the CO2 emissions from on-ground airport operations. The median CO2 emissions of the 70 sample airports are estimated to be 15.9 million tonnes for 2015. Results from the GWR model indicate that airport CO2 emissions are affected by five main factors: urbanization, foreign direct investment, the share of tertiary industry in gross domestic output, passenger turnover of civil aviation and passenger turnover of railways. The elasticity of urbanization shows an increasing trend from the east of China to the west. The spatial heterogeneity of the CO2 emissions of the five airport clusters that are located in five urban agglomerations is discussed. In order to achieve effective reductions of CO2 emissions from airports, policy-makers should consider the spatial heterogeneity of the major driving factors of carbon emissions in different regions to avoid carbon lock-in.

Airport CO2 emissions↗
DOE OSTI2024

Identification of Serine-Containing Microcystins by UHPLC-MS/MS Using Thiol and Sulfoxide Derivatizations and Detection of Novel Neutral Losses

Microcystins (MCs) are hepatotoxic cyclic heptapeptides produced by cyanobacteria, and their structural diversity has led to the discovery of more than 300 congeners to date. However, with known amino acid combinations, many more MC congeners are theoretically possible, suggesting many remain unidentified. Herein, two novel serine (Ser)-containing MCs were putatively identified in a Lake Erie cyanobacterial harmful algal bloom (cyanoHAB), using high-resolution UHPLC-MS as well as thiol and sulfoxide derivatization procedures. These MCs contain an α,β-unsaturated carbonyl on methyl dehydroalanine (Mdha) residue that undergoes Michael addition to produce a thiol-derivatized MC. Derivatization reactions using various thiolation reagents were followed by MS/MS, and two Python codes were used for data analysis and structural elucidation of MCs. Two novel MCs containing Ser at position 1 (i.e., next to Mdha) were putatively identified as [Ser 1 ]MC-RR and [Ser 1 ]MC-YR. Using thiol- and sulfoxide-modified [Ser 1 ]MCs, identifications were confirmed by the observation of specific neutral losses of the oxidized thiols or sulfoxides in CID-MS/MS spectra in both positive and negative electrospray ionization (ESI) modes. These novel neutral losses are unique for MCs with Mdha and an adjacent Ser residue. In conclusion, data suggest that a gas-phase reaction occurs between oxygen from adjacent Ser residue and sulfur of the Mdha-bonded thiol or sulfoxide, which leads to the formation and detection of stable cyclic MC ions in MS/MS spectra at m/z values corresponding to the loss of oxidized thiols or oxidized sulfoxides from Ser 1 -containing MCs.

Premathilaka, Sanduni H.↗
DOE OSTI2017

Using the 18-Electron Rule To Understand the Nominal 19-Electron Half-Heusler NbCoSb with Nb Vacancies

The 18-electron rule is a widely used criterion in the search for new half-Heusler thermoelectric materials. However, several 19-electron compounds such as NbCoSb have been found to be stable and exhibit thermoelectric properties rivaling state-of-the art materials. Using synchrotron X-ray diffraction and density functional theory calculations, we show that samples with nominal (19-electron) composition NbCoSb actually contain a half-Heusler phase with composition Nb0.84CoSb. The large amount of stable Nb vacancies reduces the overall electron count, which brings the stoichiometry of the compound close to an 18-electron count, and stabilizes the material. Excess electrons beyond 18 electrons provide heavy doping needed to make these good thermoelectric materials. This work demonstrates that considering possible defect chemistry and allowing small variation of electron counting leads to extra degrees of freedom for tailoring thermoelectric properties and exploring new compounds. Here we discuss the 18-electron rule as a guide to find defect-free half-Heusler semiconductors. Other electron counts such as 19-electron NbCoSb can also be expected to be stable as n-type metals, perhaps with cation vacancy defects to reduce the electron count.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Phase Equilibrium of Water with Hexagonal and Cubic Ice Using the SCAN Functional

Machine learning models are rapidly becoming widely used to simulate complex physicochemical phenomena with ab initio accuracy. Here, we use one such model as well as direct density functional theory (DFT) calculations to investigate the phase equilibrium of water, hexagonal ice (Ih), and cubic ice (Ic), with an eye toward studying ice nucleation. The machine learning model is based on deep neural networks and has been trained on DFT data obtained using the SCAN exchange and correlation functional. We use this model to drive enhanced sampling simulations aimed at calculating a number of complex properties that are out of reach of DFT-driven simulations and then employ an appropriate reweighting procedure to compute the corresponding properties for the SCAN functional. This approach allows us to calculate the melting temperature of both ice polymorphs, the driving force for nucleation, the heat of fusion, the densities at the melting temperature, the relative stability of ices Ih and Ic, and other properties. We find a correct qualitative prediction of all properties of interest. In some cases, quantitative agreement with experiment is better than for state-of-the-art semiempirical potentials for water. Furthermore, our results also show that SCAN correctly predicts that ice Ih is more stable than ice Ic.

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

Tritium Diffusion Pathways in y-LiAlO2 Pellets Used in TPBAR: A First-Principles Density Functional Theory Investigation

With superior thermophysical and thermochemical properties, gamma-LiAlO2 has high compatibility with other blanket materials and is used in the form of an annular pellet in tritium-producing burnable absorber rods (TPBARs) to produce tritium by thermal neutron irradiation of Li-6. In radiation damaged gamma-LiAlO2, different types of vacancies, defects of its constituent elements, and other trapping sites hinder the diffusion process of tritium. In this study, the first-principles density functional theory approach is used to study the diffusion mechanisms of tritium defect and its species, such as interstitial and substitutional tritium defects, oxygen-tritium vacancy defects, and interaction of tritium with oxygen vacancies in defective and nondefective gamma-LiAlO2. The obtained results provide an understanding of how such defects hamper the diffusivity and solubility of tritium. By calculating several different diffusion pathways, our results show that the smallest activation energy barrier is 0.63 eV for substitutional tritium diffusion with a diffusion coefficient of 3.25 X 10(-12) m(2)/s. The smallest oxygen-tritium diffusion barrier is found to be 2.17 eV, which is around 3.5 times higher than the tritium diffusion barrier alone.

Paudel, Hari↗