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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 253 records · Page 14
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Control of core–shell nanoparticles properties through plasma synthesis: a computational study

The improved properties of core–shell nanoparticles (CSNPs) over homogeneous nanoparticles (NPs) have expanded and diversified the applications of these nanomaterials. However, controlling the properties of CSNPs can be a challenging task. Low temperature plasmas have proven to be an effective method of producing NPs with uniform size and morphology, and high yield. That said, NP transport and growth dynamics are sensitive to LTP properties. We report on a computational investigation of the evolution of Ge–Si CSNP properties as a function of operating conditions through the modeling of a flowing, two-zone inductively coupled plasma (ICP) reactor. Ar/GeH 4 and Ar/SiH 4 gas mixtures were supplied to separate plasma zones at a pressure of 1 Torr to promote growth of Ge cores and Si shells. The negatively charged CSNPs are trapped electrostatically in the vicinity of the antennas where the plasma is generated and where the majority of particle growth occurs. Particles that grow to a critical size are then de-trapped by fluid drag due to neutral gas flow. A two-dimensional hybrid plasma model coupled with a three-dimensional kinetic NP transport model were utilized to resolve plasma chemistry and NP growth processes that take place on distinct timescales. The trends in CSNP properties and trapping mechanisms associated with flow rate, applied ICP power and inlet precursor fraction are discussed. While the spatial distribution of plasma produced radical species can have significant impact on the NP growth process, the NP transport dynamics are what ultimately dictates the growth environment that is unique to each particle and so determines their final dimension and composition. The key to optimizing reactor conditions involves controlling the spatial density of growth species and plasma profile as a means to tailor particle trapping dynamics suitable to produce CSNPs for a specific application.

36 MATERIALS SCIENCE↗
DOE OSTI2022

An IIPG-based finite element framework in MOOSE for modeling fiber reinforced composite failure governed by extrinsic cohesive laws

Fiber reinforced composites (FRC) are widely applied to many important engineering structures such as silicon carbide ceramic matrix composite (SiC CMC) of nuclear fuel claddings. Many material and structure failures are initiated at the interface between two distinctive materials, such as the debonding of interfaces of matrix/fiber of composites or bulk matrix/inclusion in metals at micro-scales. Accurate and robust modeling of these interface failures is critical to the development of novel material and structure with improved functionality. This paper presents a discontinuous Galerkin (DG) finite element method based on the Incomplete Interior Penalty scheme and its implementation in MOOSE for modeling material interface behaviors. The proposed method naturally accommodates important extrinsic cohesive zone material models and is capable of modeling the failures of material interfaces across which material properties are highly distinctive. We demonstrate a good performance of the proposed method using single fiber and multiple fiber debonding problems.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2020

Microstructure and Mechanical Properties of Intercritically Treated Grade 91 Steel

Premature creep failures at the intercritical heat affected zone (ICHAZ) of creep-resistant steel weldments have been frequently reported. However, the creep degradation mechanism of different microstructure constituents in ICHAZ is complicated and needs further clarification. In this work, Grade 91 steel was intercritically heat-treated at a temperature (860 °C) between the critical temperatures AC1 and AC3, and a correlation between microstructure and mechanical properties of the heat-treated specimen was built. The effects of austenitization and tempering resulting from the intercritical treatment (IT) differentiated the local strain energies between the two microstructure constituents: newly transformed martensite (NTM) and over-tempered martensite (OTM). The formation of NTM grains led to a hardness increase from 247 HV0.5 in the base metal to 332 HV0.5 in the IT specimen. The ultimate tensile strength (UTS) increased from 739 MPa in the base metal to 1054 MPa in the IT specimen. Extensive growth of the OTM grains and rapid recovery of NTM grains took place simultaneously in the IT specimen during a typical tempering at 760 °C. These microstructure degradations led to a lowered hardness of 178 HV0.5, a reduced UTS of 596 MPa, and a poor creep resistance with a minimum creep strain rate of 0.49 %/h at 650 °C in an IT + tempering (ITT) specimen.

36 MATERIALS SCIENCE↗
DOE OSTI2023

A robust interface finite element formulation for modeling brittle material failure problems

Abstract Failure of many brittle materials and structures can be modeled using interface‐oriented finite elements combined with intrinsic cohesive zone models. The discontinuous Galerkin (DG) finite element method provides an innovative framework for modeling brittle crack propagation with zero‐thickness interface elements, which can accommodate extrinsic cohesive laws to avoid the artificial compliance required in intrinsic cohesive models. However, robust formulations and implementations of DG methods are critical in alleviating the well‐known convergence issues for both crack nucleation and propagation with reduced instability. This paper presents a robust interface element formulation by modifying the incomplete interior penalty Galerkin (IIPG) method, which successfully avoids the initial element interface penetration across elements that occurs prior to crack nucleation, and thereby greatly reduces the instability issue as cracks open. We further verified and validated our implementation by using a bar tension test and a beam fracturing benchmark. The robustness of our proposed interface element method was demonstrated by a micromechanics fiber/matrix debonding problem with 64 fibers embedded in a bulk matrix.

Liu, Ruijie↗
DOE OSTI2022

Engineering Interlayer Electron–Phonon Coupling in WS 2 /BN Heterostructures

In van der Waals (vdW) heterostructures, the interlayer electron–phonon coupling (EPC) provides one unique channel to nonlocally engineer these elementary particles. However, limited by the stringent occurrence conditions, the efficient engineering of interlayer EPC remains elusive. Here we report a multitier engineering of interlayer EPC in WS2/boron nitride (BN) heterostructures, including isotope enrichments of BN substrates, temperature, and high-pressure tuning. The hyperfine isotope dependence of Raman intensities was unambiguously revealed. In combination with theoretical calculations, we anticipate that WS2/BN supercells could induce Brillouin-zone-folded phonons that contribute to the interlayer coupling, leading to a complex nature of broad Raman peaks. We further demonstrate the significance of a previously unexplored parameter, the interlayer spacing. By varying the temperature and high pressure, we effectively manipulated the strengths of EPC with on/off capabilities, indicating critical thresholds of the layer–layer spacing for activating and strengthening interlayer EPC. Our findings provide new opportunities to engineer vdW heterostructures with controlled interlayer coupling.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2025

U redox state tracked in mineralized hydrothermal carbonate with implications for U-Pb geochronology

U-Pb carbonate geochronology can directly constrain the timing and rates of important geological processes. However, the mechanisms and controls on U incorporation, distribution, and retention in carbonate minerals remain unclear, limiting geological interpretations. Here X-ray absorption spectroscopy (µXAS) and in-situ U-Pb carbonate geochronology are combined to temporally track U distribution and redox state in a porphyry-epithermal system. In this setting, multiple generations of carbonate minerals record fluid conditions and processes which control the solubility and deposition of metals, including U. This novel approach provides the first evidence of both oxidized UO 2 2+ and reduced U 4+ species in temporally distinct generations of carbonate within a single sample. Preservation of two different U oxidation states during discrete precipitation events requires U retentivity within older domains, demonstrating that the U-Pb carbonate geochronometer is robust under hydrothermal conditions. Furthermore, crystal zones with abundant fluid/vapour inclusions linked to boiling processes coincide with relatively high levels of U and favourable U/Pb. Targeting carbonate domains with these textures may therefore increase success in U-Pb geochronology. U-Pb carbonate dating combined with µXAS can track the temporal evolution of processes critical for metal deposition in long-lived and multistage hydrothermal-magmatic ore deposit settings.

58 GEOSCIENCES↗
DOE OSTI2025

Understanding Geometry and Microstructure Interactions In LPBF By Linking Lab Scale Studies To Real Part Case Examples

The mechanical properties derived from simple tensile tests are uniquely important in the design and qualification of load bearing metallic components. The tensile properties in standards for wrought metallic materials are generally accessible for design and simulation engineers, but this is not the case for additively manufactured metals. This work investigates the influence of tensile specimen geometry on the mechanical properties of laser powder bed fusion (LPBF) additively manufactured Ti-6Al-4V, particularly in relation to properties measured from specimens excised from an exemplar part. A comprehensive analysis was conducted across various specimen geometries, considering factors such as thermal history, cross-sectional area, shape, and surface roughness. Key findings reveal that sample size, particularly cross-sectional area, significantly affects reported tensile properties, with ASTM E8 flat and round specimens exhibiting differences in elastic modulus (13%), yield strength (17%), ultimate tensile strength (UTS) (14%), and elongation to failure (11%). Additionally, surface roughness was found to have a limited impact on ASTM round geometries, but it becomes critical in thin-walled and small high-throughput samples. The ASTM flat samples closely matched the properties of samples excised from the exemplar part, underscoring the necessity of testing witness samples that accurately represent end-use conditions. Furthermore, mechanical properties of samples built within the stitch zone of the exemplar part demonstrated reduced ductility, highlighting the importance of laser alignment and qualification in multi-laser additive manufacturing processes. Overall, this study emphasizes the need for careful consideration of specimen geometry and testing conditions to ensure accurate reporting of mechanical properties in LPBF Ti-6Al-4V.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Exploring the Effects of Population and Employment Characteristics on Truck Flows: An Analysis of NextGen NHTS Origin-Destination Data

Truck transportation remains the dominant mode of US freight transportation because of its advantages, such as the flexibility of accessing pickup and drop-off points and faster delivery. Because of the massive freight volume transported by trucks, understanding the effects of population and employment characteristics on truck flows is critical for better transportation planning and investment decisions. The US Federal Highway Administration published a truck travel origin-destination data set as part of the Next Generation National Household Travel Survey program. This data set contains the total number of truck trips in 2020 within and between 583 predefined zones encompassing metropolitan and nonmetropolitan statistical areas within each state and Washington, DC. In this study, origin-destination-level truck trip flow data was augmented to include zone-level population and employment characteristics from the US Census Bureau. Census population and County Business Patterns data were included. The final data set was used to train a machine learning algorithm-based model, Extreme Gradient Boosting (XGBoost), where the target variable is the number of total truck trips. Shapley Additive ExPlanation (SHAP) was adopted to explain the model results. Results showed that the distance between the zones was the most important variable and had a nonlinear relationship with truck flows.

Uddin, Majbah↗
DOE OSTI2022

Reactive burn model calibration using high-throughput initiation experiments at sub-millimeter length scales

We report a first-of-its-kind model calibration was performed using Sandia National Laboratories’ high-throughput initiation (HTI) experiment for two types of vapor-deposited explosive films consisting of hexanitrostilbene (HNS) or pentaerythritol tetranitrate (PETN). These films exhibit prompt initiation, and they reach steady detonation at sub-millimeter length scales. Following prior work on HNS, we test the hypothesis of approximating these explosive films as fine-grained homogeneous solids with simple Arrhenius kinetics burn models. The model calibration process is described herein using a single-step as well as a two-step Arrhenius rate law, and it consists of systematic parameter sampling leading to a reduction in the model degrees of freedom. Multiple local minima are observed; results are given for seven different optimized parameter sets. Each model set is further evaluated in a two-dimensional simulation of the critical failure thickness for a sustained detonation. Overall, the two-step Arrhenius kinetics model captures the observed behavior for HNS; however, neither model produces a good fit to the PETN data. We hypothesize that the HTI results for PETN correspond to a heterogeneous response, owing to the smaller reaction zone of PETN compared to HNS (i.e., it does not homogenize the fine-grained hot spots as well). Future work should consider using the ignition and growth model for PETN, as well as other reactive burn models such as xHVRB, AWSD, PiSURF, and CREST.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Small Co-doping induced magnetic and electrical transitions in single crystal CaF⁢e 0.95 ⁢C⁢o 0.05 ⁢O 3

CaFe⁢O 3 and CaF⁢e 0.95 ⁢C⁢o 0.05 ⁢O 3 single crystals were grown by combing floating-zone method with high oxygen pressure treatment. Both crystals show charge disproportionation of Fe (F⁡e 4+ → F⁡e 3+ + F⁡e 5+ ) accompanied by a metal-to-insulator transition as well as a crystal structural transformation from Pbnm to 𝑃⁢2 1 /𝑛. However, the slight introduction of Co significantly suppresses the critical temperature of charge disproportionation from 290 K in CaFe⁢O 3 to 260 K in CaF⁢e 0.95 ⁢C⁢o 0.05 ⁢O 3 . Different from the single antiferromagnetic phase transition as observed in the polycrystalline CaFe⁢O 3 , two sequential antiferromagnetic transitions are found to occur in these two single crystals with the Néel temperatures around 119 and 112 K for CaFe⁢O 3 crystal and 109 and 98 K for CaF⁢e 0.95 ⁢C⁢o 0.05 ⁢O 3 crystal, respectively. Neutron diffraction illustrates the formation of a spiral antiferromagnetic structure. Moreover, as the temperature further decreases to 65 K, a third magnetic transition accompanied by a second electrical transition is observed in the slightly Co-doped CaF⁢e 0.95 ⁢C⁢o 0.05 ⁢O 3 crystal. In conclusion, first-principles calculations suggest that the introduction of a moderate amount of Co and the peculiar spiral spin texture play an important role in the presence of such new magnetic and electrical transitions.

Xia, Hailiang [Chinese Academy of Sciences (CAS), ↗
DOE OSTI2020

Coupling between interfacial charge and mechanical deformation at high temperatures in ceramics. Final report

Basic research, under this project, has led to new fundamental discoveries in the effect of electric field (and temperature) on diffusion kinetics, electroluminescence and electronic conductivity in ceramic materials. For example, yttria stabilized zirconia sinters in just seconds well below 1000°C, while, at the same time, exhibiting a highly non-linear rise in conductivity, and intense electroluminescence. The phenomenon has been shown to occur in nearly all ceramics whether they are ionic or electronic conductors, or insulators. The rise in conductivity leads to Joule heating but in-situ measurements with a platinum standard at APS and Brookhaven (NSLS-II) have shown that the temperatures are much below what would have been needed to sinter in a few seconds. We have explored the hypothesis that huge concentrations of Frenkel pairs of vacancies and interstitials are produced. While these point defects accelerate sintering (by the interstitials being transported to the pores and the vacancies to the grain boundaries), they may also produce electron-hole pairs which can impart high electrical conductivity or recombine to emit photons. Many measurements, including in-situ measurements of lattice expansion are consistent with this hypothesis. However, the energy barrier for generating Frenkels in zirconia for example is much larger than can be expected at temperature and electrical fields in these experiments. Most recent work suggests that short wavelength phonons play a critical role in the genesis of the “flash” phenomenon. For example, the Debye temperature has been shown to be the lower bound for initiating flash. Molecular dynamics simulations have shown that large concentrations of Frenkel pairs can form under the proliferation of “optical” phonons at the edge of the Brillouin zone, that is with a wavelength at or below the lattice parameter. This project has led to the development of new experimental techniques as well as a software hardware interface for process and control and data analysis in real time, with a time scale of less than one second. This approach spells a new paradigm in materials science research. It potential impact on high rate manufacturing is self evident.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Observation of Electrically Tunable van Hove Singularities in Twisted Bilayer Graphene from NanoARPES

The possibility of triggering correlated phenomena by placing a singularity of the density of states near the Fermi energy remains an intriguing avenue toward engineering the properties of quantum materials. Twisted bilayer graphene is a key material in this regard because the superlattice produced by the rotated graphene layers introduces a van Hove singularity and flat bands near the Fermi energy that cause the emergence of numerous correlated phases, including superconductivity. Direct demonstration of electrostatic control of the superlattice bands over a wide energy range has, so far, been critically missing. This work examines the effect of electrical doping on the electronic band structure of twisted bilayer graphene using a back-gated device architecture for angle-resolved photoemission measurements with a nano-focused light spot. A twist angle of 12.2° is selected such that the superlattice Brillouin zone is sufficiently large to enable identification of van Hove singularities and flat band segments in momentum space. Finally, the doping dependence of these features is extracted over an energy range of 0.4 eV, expanding the combinations of twist angle and doping where they can be placed at the Fermi energy and thereby induce new correlated electronic phases in twisted bilayer graphene.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Exploring Multilayer Network Models to Build a Scientific Basis for Integrated Deterrence: Final Report

The emerging multipolar international security environment represents a fundamental restructuring of global nuclear balance of power to include two nuclear peer competitors, growing non-peer nuclear threats, and concerns of nuclear latency from both allies and adversaries. Conflicts in the grey zone, cyber operations, mis- and disinformation campaigns, and emerging disruptive technologies like drones, and hypersonic missiles are becoming more prevalent. These present a risk of cross-domain and multi-domain conflicts that may not follow known escalatory patterns. In order to prepare for the new deterrence environment, it is critical to have quantitative and qualitative understandings of these cross-domain conflicts, their potential for escalation, and which systems they may impact. To that end, our team created a Multi-Layer Network (MLN) model of ‘integrated deterrence’ where instruments of national power are modeled as individual network graph layers that include efforts from all domains. We then evaluate the potential for escalation against escalation scenarios. Analysis of the escalation scenarios is then used to identify insights of potential risk and escalation within integrated deterrence.

45 MILITARY TECHNOLOGY, WEAPONRY, AND NATIONAL DEF↗
DOE OSTI2021

First M87 Event Horizon Telescope Results. VIII. Magnetic Field Structure near The Event Horizon

Event Horizon Telescope (EHT) observations at 230 GHz have now imaged polarized emission around the supermassive black hole in M87 on event-horizon scales. This polarized synchrotron radiation probes the structure of magnetic fields and the plasma properties near the black hole. Here we compare the resolved polarization structure observed by the EHT, along with simultaneous unresolved observations with the Atacama Large Millimeter/submillimeter Array, to expectations from theoretical models. The low fractional linear polarization in the resolved image suggests that the polarization is scrambled on scales smaller than the EHT beam, which we attribute to Faraday rotation internal to the emission region. We estimate the average density n_e of order 10^4-7 cm-3, magnetic field strength B of order 1-30 G, and electron temperature Te of order (1-12) x 10^10 K of the radiating plasma in a simple one-zone emission model. We show that the net azimuthal linear polarization pattern may result from organized, poloidal magnetic fields in the emission region. In a quantitative comparison with a large library of simulated polarimetric images from general relativistic magnetohydrodynamic (GRMHD) simulations, we identify a subset of physical models that can explain critical features of the polarimetric EHT observations while producing a relativistic jet of sufficient power. The consistent GRMHD models are all of magnetically arrested accretion disks, where near-horizon magnetic fields are dynamically important. We use the models to infer a mass accretion rate onto the black hole in M87 of (3-20) x 10^-4 Msun yr-1.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

An IIPG-Based Finite Element Framework in MOOSE for Modeling Fiber Reinforced Composite Failure Governed by Extrinsic Cohesive Laws

Many material and structure failures are initiated at the interface between two distinctive materials, such as the debonding of interfaces of matrix/fiber of composites or bulk matrix/inclusion in metals at micro-scales. Accurate and robust modeling of these interface failures is critical to the design of novel material and structure with improved functionality. This paper presents a robust implementation of a discontinuous Galerkin finite element method in MOOSE based on the Incomplete Interior Penalty Galerkin scheme for modeling material interface behavior. This DG-based interface method naturally accommodates important extrinsic cohesive zone material models and is capable of modeling the failures of material interfaces across which material properties are highly distinctive. We demonstrate a good performance of the proposed method using single fiber and multiple fiber debonding problems.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

The Three-dimensional Collapse of a Rapidly Rotating 16 M ⊙ Star

I report on the three-dimensional (3D) hydrodynamic evolution of a rapidly rotating 16 M ⊙ star to iron core collapse. For the first time, I follow the 3D evolution of the angular momentum (AM) distribution in the iron core and convective shell burning regions for the final 10 minutes up to and including gravitational instability and core collapse. In 3D, convective regions show efficient AM transport that leads to an AM profile that differs in shape and magnitude from MESA within a few shell convective turnover timescales. For different progenitor models, such as those with tightly coupled Si/O convective shells, efficient AM transport in 3D simulations could lead to a significantly different AM distribution in the stellar interior affecting estimates of the natal neutron star or black hole spin. The results suggest that 3D AM transport in convective and rotating shell burning regions are critical components in models of massive stars and could qualitatively alter the explosion outcome and inferred compact remnant properties.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Effect of oxidative breakers on organic matter degradation, contaminant mobility and critical mineral release during shale-fracturing fluid interactions in the Marcellus Shale

Oil and gas production from organic-rich shale formations has become viable through advancements in multistage hydraulic fracturing. However, fluctuations in oil and gas prices, coupled with the sharp decline in gas production after the initial days of fracturing operations, drive operators to devise strategies for enhancing hydrocarbon production. The use of highly reactive fracturing fluids that include strong oxidizing agents, also known as breakers, can potentially increase well productivity. The oxidative breakers are used to reduce the viscosity of gel-based fluids after the proppant is transported into fracture zones of the target formation. These breakers can also degrade the organic matter, enhancing the release of hydrocarbons. However, chemical byproducts generated by the interaction of oxidative breakers with the shale matrix have not been extensively studied. Here, this study investigated the fluid-rock interactions between Marcellus Shale and synthetic hydraulic fracturing fluid (HFF) solutions comprising three different oxidative breakers, i.e., ammonium persulfate, sodium bromate, and sodium hypochlorite, commonly used in the Appalachian Basin, USA. Our results demonstrate that the type of oxidizing breakers used in the HFF controlled the type and amount of volatile organic compounds (VOCs) and semi-volatile organic compounds (SVOCs) produced. In all HFF reacted effluents, we observed the transformation of VOCs and the presence of organic acids in variable amounts. However, effluents from HFF containing sodium bromate and sodium hypochlorite breakers showed the presence of several halogenated organic compounds. Changes in major ions and mineralogy indicate that carbonate dissolution and barite precipitation were ubiquitous in all shale reacted effluents. Our results also demonstrate that the addition of oxidative breakers increased the concentration of several major and trace elements in the effluents. These elements fall under the critical mineral (CM) or critical element category due to their high demand in emerging technologies and susceptibility to supply chain disruption due to variety of factors. However, before oxidative breakers can be used at a larger field scale to enhance the release and recovery of CM and hydrocarbons, a better understanding is required of the potential environmental impacts associated with the generation and transformation of contaminants during breaker-fluid-rock interaction.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Stress relaxation cracking susceptibility evaluation in 347H stainless steel welds

Abstract Stress relaxation cracking (SRC) has been reported as a dominant failure mechanism for 347H stainless steel welds at elevated service temperatures, occurring in either the heat-affected zone (HAZ) or fusion zone (FZ). In this study, SRC susceptibility of physically simulated HAZ and cross-welded E347-347H stainless steel welds was studied using a four-step accelerated SRC test with a thermomechanical physical simulator. The stress and temperature range studied represents weld-induced residual stress at 150–600 MPa and post-weld heat treatment temperatures between 800 and 1050 °C. For all temperature conditions, the cross-welded samples failed at a lower critical stress threshold than the simulated HAZ. A finite element model of a 50.8-mm-thick single-V groove weld was used to generate the residual stress maps induced by a 40-pass welding procedure, which in combination with the experimental threshold stress map predicted potential SRC failure locations. Postmortem microstructural evaluations were performed to identify contributing characteristics to SRC. It was found that HAZ samples exhibited a combination of creep void development, secondary cracks with intergranular fracture near grain boundary carbides, and eutectic phases. FZ samples showed brittle fracture with cracks propagating along straight, non-tortuous interdendritic grain boundaries.

42 ENGINEERING↗