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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 1,153 records · Page 64
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

The Principal Hugoniot of Iron-Bearing Olivine to 1465 GPa

Shock compression experiments on natural compositions are imperative to accurately model planetary accretion and the interior dynamics of planets. Combining shock compression experiments from the Sandia Z Machine and the OMEGA EP laser facility with density functional theory-based molecular dynamics calculations, we report the first pressure-density-temperature (P-ρ-T) relationship of natural iron (Fe)-bearing olivine ((Mg 0.91 Fe 0.09 ) 2 SiO 4 ) on the principal Hugoniot between 166 and 1,465 GPa. Additionally, we report the first reflectivities of natural olivine liquid in this pressure range. Compared to the magnesium-endmember forsterite (Mg 2 SiO 4 ), the presence of Fe in typical mantle abundance (~9 wt% FeO) alters the U S -u P relation of olivine. Furthermore, the shock temperature and reflectivity of olivine are indistinguishable from forsterite where experimental conditions overlap. Both forsterite and olivine increase in reflectivity (and hence optical conductivity) with increasing temperature, with a maximum reflectivity of ~31% at shock velocities greater than 22 km/s (~800 GPa).

58 GEOSCIENCES↗
DOE OSTI2025

Development of an ERT‐Based Framework for Bentonite Buffers Monitoring From Laboratory Tests: 1. Characterizing Thermal–Hydrological–Mechanical Processes

Abstract Bentonite clay is widely used in engineered barrier systems for the permanent disposal of high‐level radioactive waste due to its low permeability, high swelling capacity, and thermal stability. However, the complex thermal‐hydrological‐mechanical (THM) processes induced by heating from decaying radioactive waste and hydration from surrounding rock can lead to heterogeneous changes that are difficult to measure and predict. This study develops an Electrical Resistivity Tomography (ERT)‐based framework for monitoring THM processes, progressing from sample‐scale to bench‐scale tests, to inform field‐scale applications. Sample‐scale tests analyzed small bentonite samples under controlled variations in water content, temperature, and porosity to establish fundamental resistivity relationships. Bench‐scale tests involved larger bentonite columns subjected to heating (up to 200°C) and hydration under controlled pressure, simulating repository conditions. ERT measurements, complemented by X‐ray CT imaging, temperature monitoring, and tracing sensors, revealed coupled THM processes, such as hydration‐induced compression, swelling, and thermal gradients, leading to complex resistivity patterns. The results demonstrate the potential of ERT for capturing THM‐induced resistivity changes, though challenges remain in upscaling and quantitative analysis. This study evaluates laboratory test capabilities and proposes future improvements for understanding THM‐induced resistivity responses. A conceptual framework for ERT implementation in field‐scale monitoring is presented, synthesizing findings from both scales and exploring how ERT data can inform long‐term modeling and reduce prediction uncertainties. Overall, this ERT‐based framework offers a robust method for monitoring bentonite buffers, aiding in early issue detection and supporting the safe long‐term disposal of radioactive waste in geological repositories, while highlighting the need for future development. Plain Language Summary Bentonite clay is crucial in engineered barrier systems (EBS) for containing high‐level radioactive waste due to its ability to absorb water, swell, seal and remain stable under high temperatures. When bentonite absorbs water and heats up from radioactive decay, it experiences complex changes in its physical and mechanical properties. Understanding these changes is important for ensuring the long‐term safety and effectiveness of EBS. This study used Electrical Resistivity Tomography (ERT), a non‐invasive method that measures electrical conductivity to monitor these changes during laboratory experiments. The ERT data revealed significant variations in resistivity corresponding to changes in water content, temperature, and density, providing detailed spatial and temporal insights into the behavior of bentonite. These findings enhance our ability to predict the long‐term performance of bentonite barriers, ensuring the safe containment of radioactive waste. By improving our understanding of bentonite's behavior, this research supports the development of more reliable and effective barrier systems for radioactive waste disposal, protecting the environment and public health. Key Points ERT monitoring was employed to capture resistivity changes in bentonite during controlled heating and hydration experiments, providing insights into THM processes ERT data reveal significant resistivity changes correlated with water content, temperature, and mechanical effects, enhancing the understanding of THM dynamics in bentonite This study explores the potential of the framework for application in field‐scale EBS monitoring, emphasizing the need for integrating additional geophysical methods for comprehensive subsurface imaging

Chen, Hang↗
DOE OSTI2020

Dissociation of salts in water under pressure

The investigation of salts in water at extreme conditions is crucial to understanding the properties of aqueous fluids in the Earth. We report first principles (FP) and classical molecular dynamics simulations of NaCl in the dilute limit, at temperatures and pressures relevant to the Earth's upper mantle. Similar to ambient conditions, we observe two metastable states of the salt: the contact (CIP) and the solvent-shared ion-pair (SIP), which are entropically and enthalpically favored, respectively. We find that the free energy barrier between the CIP and SIP minima increases at extreme conditions, and that the stability of the CIP is enhanced in FP simulations, consistent with the decrease of the dielectric constant of water. The minimum free energy path between the CIP and SIP becomes smoother at high pressure, and the relative stability of the two configurations is affected by water self-dissociation, which can only be described properly by FP simulations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Laser-metal interaction dynamics during additive manufacturing resolved by detection of thermally-induced electron emission

In situ monitoring is required to improve the understanding and increase the reliability of additive manufacturing methods such as laser powder bed fusion (LPBF). Current diagnostic methods for LPBF capture optical images, X-ray radiographs, or measure the emission of thermal or acoustic signals from the component. Herein, a methodology based on the thermal emission of electrons - thermionic emission - from the metal surface during LPBF is proposed which can resolve laser-material interaction dynamics. The high sensitivity of thermionic emission to surface temperature and surface morphology is revealed to enable precise determination of the transition between conduction and keyhole mode melting regimes. Increases in thermionic emission are correlated to laser scanning conditions that give rise to pore formation and regions where surface defects are pronounced. The information presented here is a critical step in furthering our understanding and validation of laser-based metal additive manufacturing.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Intricacies of frustrated magnetism in the Kondo metal YbAgGe

The combination of localized magnetic moments, their frustration and interaction with itinerant electrons is a key challenge of condensed matter physics. Frustrated magnetic interactions promote degenerate ground states with enhanced fluctuations, a topic that is predominantly studied in magnetic insulators. The coupling between itinerant and localized electrons in metals add complexity to the problem, and is presently formulated only for extreme cases in which the itinerant electrons mediate exchange between localized spins (RKKY interaction) or suppress the formation of magnetic moments (Kondo screening). Here, we report an in-depth experimental study of the distorted Kagome metal YbAgGe, unravelling the open questions of how frustration, localized magnetism and itinerant electrons are intertwined in frustrated Kondo metals. We find that coupled itinerant and localized electrons give rise to dynamic magnetic correlations below T* ≈ 20 K. At lower temperature, frustrated magnetic interactions establish anisotropic magnetic short-range correlations that culminate into antiferromagnetic long-range order below T N = 0.68 K with a significantly reduced modulated magnetic moment. We show that local moment Hamiltonians can yield limited understanding of the microscopic behaviour in frustrated metals, and prompt the extension of more sophisticated model Hamiltonians incorporating itinerant effects.

Mazzone, Daniel G. [PSI Center for Neutron and Muo↗
DOE OSTI2021

Localized electronic and vibrational states in amorphous diamond

Amorphous diamond structures are generated by quenching high-density high-temperature liquid carbon using tight-binding molecular-dynamics simulations. We show that the generated amorphous diamond structures are predominated by strong tetrahedral bonds with the sp 3 bonding fraction as high as 97%, thus exhibit an ultra-high incompressibility and a wide band gap close to those of crystalline diamond. A small amount of sp 2 bonding defects in the amorphous sample contributes to localized electronic states in the band gap while large local strain gives rise to localization of vibrational modes at both high and low frequency regimes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Real-time correlation of crystallization and segmental order in conjugated polymers

Modulating the segmental order in the morphology of conjugated polymers is widely recognized as a crucial factor for achieving optimal electronic properties and mechanical deformability. However, it is worth noting that the segmental order is typically associated with the crystallization process, which can result in rigid and brittle long-range ordered crystalline domains. To precisely control the morphology, a comprehensive understanding of how highly anisotropic conjugated polymers form segmentally ordered structures with ongoing crystallization is essential, yet currently elusive. To fill this knowledge gap, we developed a novel approach with a combination of stage-type fast scanning calorimetry and micro-Raman spectroscopy to capture the series of specimens with a continuum in the polymer percent crystallinity and detect the segmental order in real-time. Through the investigation of conjugated polymers with different backbones and side-chain structures, we observed a generally existing phenomenon that the degree of segmental order saturates before the maximum crystallinity is achieved. This disparity allows the conjugated polymers to achieve good charge carrier mobility while retaining good segmental dynamic mobility through the tailored treatment. Moreover, the crystallization temperature to obtain optimal segmental order can be predicted based on T g and T m of conjugated polymers. In conclusion, this in-depth characterization study provides fundamental insights into the evolution of segmental order during crystallization, which can aid in designing and controlling the optoelectronic and mechanical properties of conjugated polymers.

36 MATERIALS SCIENCE↗
DOE OSTI2020

ABINIT: Overview and focus on selected capabilities

ABINIT is probably the first electronic-structure package to have been released under an open-source license about 20 years ago. It implements density functional theory, density-functional perturbation theory (DFPT), many-body perturbation theory (GW approximation and Bethe–Salpeter equation), and more specific or advanced formalisms, such as dynamical mean-field theory (DMFT) and the “temperature-dependent effective potential” approach for anharmonic effects. Relying on planewaves for the representation of wavefunctions, density, and other space-dependent quantities, with pseudopotentials or projector-augmented waves (PAWs), it is well suited for the study of periodic materials, although nanostructures and molecules can be treated with the supercell technique. The present article starts with a brief description of the project, a summary of the theories upon which ABINIT relies, and a list of the associated capabilities. It then focuses on selected capabilities that might not be present in the majority of electronic structure packages either among planewave codes or, in general, treatment of strongly correlated materials using DMFT; materials under finite electric fields; properties at nuclei (electric field gradient, Mössbauer shifts, and orbital magnetization); positron annihilation; Raman intensities and electro-optic effect; and DFPT calculations of response to strain perturbation (elastic constants and piezoelectricity), spatial dispersion (flexoelectricity), electronic mobility, temperature dependence of the gap, and spin-magnetic-field perturbation. The ABINIT DFPT implementation is very general, including systems with van der Waals interaction or with noncollinear magnetism. Community projects are also described: generation of pseudopotential and PAW datasets, high-throughput calculations (databases of phonon band structure, second-harmonic generation, and GW computations of bandgaps), and the library libpaw. ABINIT has strong links with many other software projects that are briefly mentioned.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Percolation and nanosecond fluctuators in V 2 O 3 films within the metal–insulator transition

Vanadium sesquioxide (V 2 O 3 ) exhibits a metal–insulator transition (MIT) at 160 K between a low temperature, monoclinic, antiferromagnetic Mott insulator and a high temperature, rhombohedral, paramagnetic, metallic phase. In thin films, a percolative transition takes place over a finite temperature range of phase coexistence. We study the fluctuating dynamics of this percolative MIT by measuring voltage noise spectra at both low frequencies (up to 100 kHz) and radio frequencies (between 10 MHz and 1 GHz). Noise intensity quadratic in bias is observed in the MIT region, as expected for resistive fluctuations probed nonperturbatively by the current. The low frequency noise resembles flicker-type 1/f β noise, often taking on the form of Lorentzian noise dominated by a small number of fluctuators as the volume fraction of the insulating phase dominates. Radio frequency noise intensity also quadratic in the bias current allows the identification of resistance fluctuations with lifetimes below 1 ns, approaching timescales seen in non-equilibrium pump–probe studies of the transition. We find quantitative consistency with a model for fluctuations in the percolative fraction. The thermodynamics of the MIT suggests that dominant fluctuations are ones that alter small volumes affecting the connectivity of domain boundaries. This noise serves as a sensitive and nonperturbative probe for the dynamics of switching phenomena in this system.

36 MATERIALS SCIENCE↗
DOE OSTI2021

How do intermittency and simultaneous processes obfuscate the Arctic influence on midlatitude winter extreme weather events?

Abstract Pronounced changes in the Arctic environment add a new potential driver of anomalous weather patterns in midlatitudes that affect billions of people. Recent studies of these Arctic/midlatitude weather linkages, however, state inconsistent conclusions. A source of uncertainty arises from the chaotic nature of the atmosphere. Thermodynamic forcing by a rapidly warming Arctic contributes to weather events through changing surface heat fluxes and large-scale temperature and pressure gradients. But internal shifts in atmospheric dynamics—the variability of the location, strength, and character of the jet stream, blocking, and stratospheric polar vortex (SPV)—obscure the direct causes and effects. It is important to understand these associated processes to differentiate Arctic-forced variability from natural variability. For example in early winter, reduced Barents/Kara Seas sea-ice coverage may reinforce existing atmospheric teleconnections between the North Atlantic/Arctic and central Asia, and affect downstream weather in East Asia. Reduced sea ice in the Chukchi Sea can amplify atmospheric ridging of high pressure near Alaska, influencing downstream weather across North America. In late winter southward displacement of the SPV, coupled to the troposphere, leads to weather extremes in Eurasia and North America. Combined tropical and sea ice conditions can modulate the variability of the SPV. Observational evidence for Arctic/midlatitude weather linkages continues to accumulate, along with understanding of connections with pre-existing climate states. Relative to natural atmospheric variability, sea-ice loss alone has played a secondary role in Arctic/midlatitude weather linkages; the full influence of Arctic amplification remains uncertain.

Environmental Sciences & Ecology↗
DOE OSTI2021

Anthropogenic aerosols prolong fog lifetime in China

Investigation of aerosol effects on fog with long-term measurements has generally focused on fog occurrence frequency and intensity; here we examine the effects on fog lifetime, fog formation, and fog dissipation. From analysis of 52 years (1960–2011) of data collected at 404 stations in China, it is found that fog lifetime exhibits a clear increasing trend with time, and the increased lifetime is mainly attributable to delayed fog dissipation. Increased aerosol levels and global warming affect fog lifetime in opposite ways; increased aerosol levels serve to prolong fog lifetime by primarily delaying fog dissipation, whereas warming decreases fog lifetime by primarily delaying fog formation. The overall aerosol effect on fog lifetime in China is shown to predominate, especially in the highly polluted region of Eastern China. The observational findings are confirmed by a suite of WRF-Chem simulations that reveal the influences of both increased aerosol levels and temperatures through a complex chain of interactions among microphysical, dynamical, thermodynamic, and radiative processes.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Many-Body Scars as a Group Invariant Sector of Hilbert Space

We present a class of Hamiltonians H for which a sector of the Hilbert space invariant under a Lie group G, which is not a symmetry of H, possesses the essential properties of many-body scar states. These include the absence of thermalization and the “revivals” of special initial states in time evolution. Here, a particular class of examples concerns interacting spin-1/2 fermions on a lattice consisting of N sites (it includes deformations of the Fermi-Hubbard model as special cases), and we show that it contains two families of N + 1 scar states. One of these families, which was found in recent literature, comprises the well-known η-pairing states. We find another family of scar states that is U(N) invariant. Both families and most of the group-invariant scar states produced by our construction, in general, give rise to the off-diagonal long range order, which survives at high temperatures and is insensitive to the details of the dynamics. Such states could be used for reliable quantum information processing because the information is stored nonlocally and thus cannot be easily erased by local perturbations. In contrast, other scar states we find are product states, which could be easily prepared experimentally. The dimension of scar subspace is directly controlled by the choice of group G and can be made exponentially large.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

A Preliminary Thermal Model of the LHe-based SCAPE Cryostat

The SCAPE (SuperConducting Arbitrarily Polarizing Emitter) undulator is under development at the Advanced Photon Source (APS). This new undulator requires a cryostat that will be designed based on expected heat loads. For instance, the expected heating of the beam chamber by electron beam is estimated to be at a level of 182 W – much higher than in planar SCUs. This and other challenges require careful thermal analysis of the LHe-based SCAPE cryostat. A detailed thermal model of the LHe-based SCAPE cryostat has been created in ANSYS. This paper presents calculated cooling capacity and temperatures of the SCAPE cryostat for the static and dynamic heat loads. Index Terms—SCAPE (SuperConducting Arbitrarily Polarizing Emitter), cryocooler, LHe, thermal isolation, thermal conductance.

Shiroyanagi, Y.↗
DOE OSTI2022

Stabilized Hyperfoam Modeling of the General Plastics EF4003 (3 PCF) Flexible Foam

Constitutive model parameterizations for the General Plastics EF4003 low density 3 pound per cubic foot are needed for design and qualification purposes in normal and abnormal mechanical simulations. The material is expected to be deformed in two ways: first during preloading, and second under impact conditions of the system (transient dynamic). All analyses are to be performed at room temperature. The goal is to provide the analysis community a robust constitutive model parameterization to represent the compression behavior of the EF4003 foam from small deformations up to massive compressive deformations when the foam is densifying. It is worth noting the EF4003 exhibits anisotropy in its stress-strain behavior between the rise and transverse directions (See figure 2.8c-d) as well as plateau behavior that is very likely to cause material stability issues, due to the buckling transition, (and has historically done so) when using Sandia’s current workhorse models for flexible foams, Hyperfoam and Flex Foam. A Stability-informed Hyperfoam parameterization procedure is developed and executed to calibrate a hyperfoam model for the EF4003 room temperature, transversely loaded data. A rise orientation parameterization was not attempted due to localization in the experiments.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Processes at lithium-hydride/deuteride surfaces upon low energy impact of H/D

Sputtering, reflection, and retention processes at amorphous and crystalline lithium hydride surfaces due to impact of low energy (1–100 eV) hydrogen and deuterium atoms over the range of 0 o −85 o angle of incidence at 300 K surface temperature were investigated by atomistic computational methods. Classical molecular dynamics simulations were performed with improved reactive bond-order force field (ReaxFF) potentials that include long-range polarization effects. In addition to probabilities of surface processes, the energy and angular spectra of ejected particles were obtained. Comparison of these results with those previously obtained on pristine lithium surfaces indicates the importance of saturation of the Li surface and near-surface region with hydrogen. We show that such saturation, which is typical in both laboratory and fusion device experiments with lithium coating of the plasma-facing surfaces, significantly changes the surface processes with hydrogen irradiation in the understudied low-energy region of impact energies.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2025

Pultrusion and Vitrimer Composites: Emerging Pathways for Sustainable Structural Materials

Pultrusion is a manufacturing process used to produce fiber-reinforced polymer composites with excellent mechanical, thermal, and chemical properties. The resulting materials are lightweight, durable, and corrosion-resistant, making them valuable in aerospace, automotive, construction, and energy sectors. However, conventional thermoset composites remain difficult to recycle due to their infusible and insoluble cross-linked structure. This review explores integrating vitrimer technology a novel class of recyclable thermosets with dynamic covalent adaptive networks into the pultrusion process. As only limited studies have directly reported vitrimer pultrusion to date, this review provides a forward-looking perspective, highlighting fundamental principles, challenges, and opportunities that can guide future development of recyclable high-performance composites. Vitrimers combine the mechanical strength (tensile strength and modulus) of thermosets with the reprocessability and reshaping of thermoplastics through dynamic bond exchange mechanisms. These polymers offer high-temperature reprocessability, self-healing, and closed-loop recyclability, where recycling efficiency can be evaluated by the recovery yield retention of mechanical properties and reuse cycles meeting the demand for sustainable manufacturing. Key aspects discussed include resin formulation, fiber impregnation, curing cycles, and die design for vitrimer systems. The temperature-dependent bond exchange reactions present challenges in achieving optimal curing and strong fiber–matrix adhesion. Recent studies indicate that vitrimer-based composites can maintain structural integrity while enabling recycling and repair, with mechanical performance such as flexural and tensile strength comparable to conventional composites. Incorporating vitrimer materials into pultrusion could enable high-performance, lightweight products for a circular economy. The remaining challenges include optimizing curing kinetics, improving interfacial adhesion, and scaling production for widespread industrial adoption.

Fiber composites↗
DOE OSTI2024

Evolution of oxygen and stratification and their relationship in the North Pacific Ocean in CMIP6 Earth system models

Abstract. This study examines the linkages between the upper-ocean (0–200 m) oxygen (O2) content and stratification in the North Pacific Ocean using four Earth system models (ESMs), an ocean hindcast simulation, and an ocean reanalysis. The trends and variability in oceanic O2 content are driven by the imbalance between physical supply and biological demand. Physical supply is primarily controlled by ocean ventilation, which is responsible for the transport of O2-rich surface waters to the subsurface. Isopycnic potential vorticity (IPV), a quasi-conservative tracer proportional to density stratification that can be evaluated from temperature and salinity measurements, is used herein as a dynamical proxy for ocean ventilation. The predictability potential of the IPV field is evaluated through its information entropy. The results highlight a strong O2–IPV connection and somewhat higher (as compared to the rest of the basin) predictability potential for IPV across the tropical Pacific, where the El Niño–Southern Oscillation occurs. This pattern of higher predictability and strong anticorrelation between O2 and stratification is robust across multiple models and datasets. In contrast, IPV at mid-latitudes has low predictability potential and its center of action differs from that of O2. In addition, the locations of extreme events or hotspots may or may not differ between the two fields, with a strong model dependency, which persists in future projections. On the one hand, these results suggest that it may be possible to monitor ocean O2 in the tropical Pacific based on a few observational sites co-located with the more abundant IPV measurements; on the other, they lead us to question the robustness of the IPV–O2 relationship in the extratropics. The proposed framework helps to characterize and interpret O2 variability in relation to physical variability and may be especially useful in the analysis of new observation-based data products derived from the BGC-Argo float array in combination with the traditional but far more abundant Argo data.

Novi, Lyuba↗