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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 739 records · Page 41
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Electronically driven collapse of the bulk modulus in δ -plutonium

Plutonium metal exhibits an anomalously large softening of its bulk modulus at elevated temperatures that is made all the more extraordinary by the finding that it occurs irrespective of whether the thermal expansion coefficient is positive, negative, or zero—representing an extreme departure from conventional Grüneisen scaling. We show here that the cause of this softening is the compressibility of plutonium’s thermally excited electronic configurations, which has thus far not been considered in thermodynamic models. We show that when compressible electronic configurations are thermally activated, they invariably give rise to a softening of the bulk modulus regardless of the sign of their contribution to the thermal expansion. The electronically driven softening of the bulk modulus is shown to be in good agreement with elastic moduli measurements performed on the gallium-stabilized δ phase of plutonium over a range of temperatures and compositions and is shown to grow rapidly at small concentrations of gallium and at high temperatures, where it becomes extremely sensitive to hydrostatic pressure.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Accurate and efficient parameterization of an atomic cluster expansion (ACE) potential for ammonia under extreme conditions

We present a machine learning interatomic potential for ammonia designed to capture its complex multiphase behavior, including both molecular and superionic phases. The potential is based on the atomic cluster expansion (ACE) formulation and has been parameterized to facilitate high-fidelity molecular dynamics simulations of ammonia under extreme conditions, for pressures up to 100 GPa and for temperatures above 500 K and up to 6000 K. A diverse range of configurations was generated through high-quality ab initio molecular dynamics simulations, covering insulating and superionic ice phases, liquid ammonia, molecular nitrogen (N 2 ) and hydrogen (H 2 ), and metastable compounds that form upon dissociation, including $NH^{+}_{4}$, $H^{+}_{3}$, N 2 H 4 , and N 3 H. We demonstrate that the ammonia ACE potential accurately reproduces experimental and density functional theory predicted isotherms and Hugoniots. Crucially, the potential is able to capture the intricate phase behavior of ammonia, including the transition from insulating molecular fluid to the superionic phase. This work provides a robust interatomic potential that can be used for large-scale, accurate simulations of ammonia under extreme thermodynamic conditions, offering a powerful tool for investigating its behavior in various phases and applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Cooling Mixed A-Site Halide Perovskites: Impact of Temperature on Optical and Structural Properties

The widespread utilization of perovskite-based photovoltaics requires probing both the structural and optical properties under extreme operating conditions to gain a holistic understanding of the material behavior under stressors. Here, in this study, we investigate the temperature-dependent behavior of mixed A-site cation lead triiodide perovskite thin films (85% methylammonium and 15% formamidinium) in the range from 300 to 20 K. Through a combination of optical and structural techniques, we find that the tetragonal-to-orthorhombic phase transition occurs at similar to 110 K for this perovskite composition, as indicated by the change in the diffraction pattern. With decreasing temperature, the quantum yield increases with a concurrent elongation of the carrier lifetimes, indicating suppression of nonradiative recombination pathways. Interestingly, in contrast to single A-site cation perovskites, an additional optical transition appears in the absorption spectrum when the phase transition is approached, which is also reflected in the emission spectrum. We propose that the splitting of the optical absorption and emission is due to local segregation of the mixed cation perovskite during the phase transition.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Remote effects of Tibetan Plateau spring land temperature on global subseasonal to seasonal precipitation prediction and comparison with effects of sea surface temperature: the GEWEX/LS4P Phase I experiment

The prediction skill for precipitation anomalies in late spring and summer months—a significant component of extreme climate events—has remained stubbornly low for years. This paper presents a new idea that utilizes information on boreal spring land surface temperature/subsurface temperature (LST/SUBT) anomalies over the Tibetan Plateau (TP) to improve prediction of subsequent summer droughts/floods over several regions over the world, East Asia and North America in particular. The work was performed in the framework of the GEWEX/LS4P Phase I (LS4P-I) experiment, which focused on whether the TP LST/SUBT provides an additional source for subseasonal-to-seasonal (S2S) predictability. The summer 2003, when there were severe drought/flood over the southern/northern part of the Yangtze River basin, respectively, has been selected as the focus case. With the newly developed LST/SUBT initialization method, the observed surface temperature anomaly over the TP has been partially produced by the LS4P-I model ensemble mean, and 8 hotspot regions in the world were identified where June precipitation is significantly associated with anomalies of May TP land temperature. Consideration of the TP LST/SUBT effect has produced about 25–50% of observed precipitation anomalies in most hotspot regions. The multiple models have shown more consistency in the hotspot regions along the Tibetan Plateau-Rocky Mountain Circumglobal (TRC) wave train. The mechanisms for the LST/SUBT effect on the 2003 drought over the southern part of the Yangtze River Basin are discussed. For comparison, the global SST effect has also been tested and 6 regions with significant SST effects were identified in the 2003 case, explaining about 25–50% of precipitation anomalies over most of these regions. This study suggests that the TP LST/SUBT effect is a first-order source of S2S precipitation predictability, and hence it is comparable to that of the SST effect. With the completion of the LS4P-I, the LS4P-II has been launched and the LS4P-II protocol is briefly presented.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

A high-temperature heat flux sensor using the transverse Seebeck effect in elemental rhenium

Heat flux sensors compatible with hot environments are critical to advance aerospace, materials, and energy generation technologies that cope with extreme thermal conditions. In this work, we report on the development and characterization of a high-temperature heat flux sensor using the transverse Seebeck effect in rhenium single crystals. The sensor leverages refractory alloys and ceramics compatible with temperatures exceeding 1000 °C. The heat flux sensor was characterized from room temperature to 500 °C using a temperature-controlled calibration facility. At constant temperature, the sensor’s voltage output is linear with respect to the absorbed heat flux. The responsivity of the sensor varies with temperature, from 1.3 μV/(W/cm 2 ) at room temperature to −3.2 μV/(W/cm 2 ) at 500 °C, increasing monotonically in magnitude after changing sign from positive to negative at approximately 300 °C. The experimental results are in good agreement with analytical predictions of the sensor’s temperature-dependent responsivity, which suggest a further increase in magnitude up to −7.4 μV/(W/cm 2 ) at 1000 °C. These results highlight the unique characteristics of rhenium as a TSE transducer. The design offers compatibility with a wide range of operating temperatures and yields a measurement sensitivity that increases as the environmental conditions become more challenging.

20 FOSSIL-FUELED POWER PLANTS↗
DOE OSTI2020

Infrastructure-Relevant Storms of the Last Century

Historical extreme storm events are widely used to make Probable Maximum Precipitation (PMP) estimates, which form the cornerstone of large water management infrastructure safety. Past studies suggest that extreme precipitation processes can be sensitive to land surface feedback and the planetary warming trend, which makes the future safety of large infrastructures questionable given the projected changes in land cover and temperature in the coming decades. In this study, a numerical modeling framework was employed to reconstruct 10 extreme storms over CONUS that occurred during the past 100 years, which are used by the engineering profession for PMP estimation for large infrastructures such as dams. Results show that the correlation in daily rainfall for such reconstruction can range between 0.4 and 0.7, while the correlation for maximum 3-day accumulation (a standard period used in infrastructure design) is always above 0.5 for post-1948 storms. This suggests that current numerical modeling and reanalysis data allow us to reconstruct big storms after 1948 with acceptable accuracy. For storms prior to 1948, however, reconstruction of storms shows inconsistency with observations. Our study indicates that numerical modeling and data may not have advanced to a sufficient level to understand how such old storms (pre-1948) may behave in future warming and land cover conditions. However, the infrastructure community can certainly rely on the use of model reconstructed extreme storms of the 1948-present period to reassess safety of our large water infrastructures under assumed changes in temperature and land cover.

Chen, Xiaodong↗
DOE OSTI2020

EXAFS investigations of temperature-dependent structure in cobalt-59 molecular NMR thermometers

Cobalt-59 nuclei are known for extremely thermally sensitive chemical shifts (δ), which in the long term could yield novel magnetic resonance thermometers for bioimaging applications. In this manuscript, we apply extended X-ray absorption fine structure (EXAFS) spectroscopy for the first time to probe the exact variations in physical structure that produce the exceptional thermal sensitivity of the 59 Co NMR chemical shift. We apply this spectroscopic technique to five Co(III) complexes: [Co(NH3)6]Cl3 (1), [Co(en) 3 ]Cl 3 (2) (en = ethylenediamine), [Co(tn) 3 ]Cl 3 (3) (tn = trimethylenediamine), [Co(tame) 2 ]Cl 3 (4) (tame = 1,1,1-tris(aminomethyl)ethane), and [Co(diNOsar)]Cl 3 (5) (diNOsar = dinitrosarcophagine). The solution-phase EXAFS data reveal increasing Co–N bond distances for these aqueous complexes over a ~50 °C temperature window, expanding by Δr (Co–N) = 0.0256(6) Å, 0.0020(5) Å, 0.0084(5) Å, 0.0006(5) Å, and 0.0075(6) Å for 1–5, respectively. Computational analyses of the structural changes reveal that increased connectivity between the donor atoms encourages complex structural variations. Finally, these results imply that rich temperature-dependent structural variations define 59 Co NMR thermometry in macrocyclic complexes.

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

Thermoelectric power of Sachdev-Ye-Kitaev islands: Probing Bekenstein-Hawking entropy in quantum matter experiments

The Sachdev-Ye-Kitaev (SYK) model describes electrons with random and all-to-all interactions and realizes a many-body state without quasiparticle excitations and a nonvanishing extensive entropy $S_0$ in the zero-temperature limit. Its low-energy theory coincides with the low-energy theory of near-extremal charged black holes with Bekenstein-Hawking entropy $S_0$. Several mesoscopic experimental configurations realizing SYK quantum dynamics over a significant intermediate temperature scale have been proposed. We investigate quantum thermoelectric transport in such configurations and describe low-temperature crossovers out of SYK criticality into regimes either with Fermi liquid behavior, with a Coulomb blockade, or criticality associated with Schwarzian quantum gravity fluctuations. In this work, our results show that thermopower measurements can serve as a direct probe for $S_0$.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Sintering inhibition enables hierarchical porosity with extreme resistance to degradation during redox cycling of Fe-Mo foams

High-temperature (800 ºC) steam-hydrogen redox cycling, relevant to grid-scale energy storage, is studied for iron-based freeze-cast lamellar foams. In contrast to previously studied Fe, Fe-Ni, and Fe-Co foams that rapidly degrade, Fe-25Mo foams feature a much-enhanced structural damage resistance. Utilizing in-situ x-ray diffraction, microscopy, and x-ray tomography, strong sintering inhibition is observed in Fe-Mo foams, creating a hierarchically porous lamellar structure. This leads to (i) wide channels between lamellae, enabling high macroscopic porosity (~78%) which can accommodate gas flow as well as volumetric expansion without lamellar contact, and (ii) microporosity within lamellae, providing additional free volume to accommodate expansion during oxidation, limiting both swelling of the lamellae and the formation of Kirkendall pores. Finally, these combined effects enable a near-complete reversibility of the microstructure during cycling, preventing damage produced via internal lamellar buckling, cracking, contacting and sintering, with a remarkably high porosity (65%) remaining after 50 consecutive redox cycles.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Rational Electrolyte Formulation for Sodium Metal Batteries Operating in Extremely Cold Environments

Sodium metal batteries have shown considerable potential when operated at ambient temperatures. However, their performance in cold environments is constrained by increased electrolyte resistance with decreasing temperature and dendritic sodium plating associated with unstable solid electrolyte interphase (SEI), which are primarily influenced by the electrolyte composition. In this study, we present an electrolyte formulation that remains thermally stable down to −150 °C, which not only facilitates low internal resistance but also contributes to the formation of a protective SEI under cryogenic conditions. When cycled at −40 °C at 1 mA cm −2 , the sodium metal electrode exhibits a low overpotential of only 16 mV over 750 h; even at an ultra-low temperature of −80 °C, the electrode demonstrates remarkable long-term stability with a low overpotential of 54 mV sustained over 1500 h at 0.5 mA cm −2 . Furthermore, full cell evaluations when paring with Na 3 V 2 (PO 4 ) 3 cathode reveal a high average Coulombic efficiency exceeding 99.1% and a capacity retention over 83% after 100 cycles at both −40 °C and −80 °C.

Electrolyte↗
DOE OSTI2022

Little-Parks like oscillations in lightly doped cuprate superconductors

Understanding the rich and competing electronic orders in cuprate superconductors may provide important insight into the mechanism of high-temperature superconductivity. Here, by measuring Bi 2 Sr 2 CaCu 2 O 8+x in the extremely underdoped regime, we obtain evidence for a distinct type of ordering, which manifests itself as resistance oscillations at low magnetic fields (≤10 T) and at temperatures around the superconducting transition. By tuning the doping level p continuously, we reveal that these low-field oscillations occur only when p < 0.1. The oscillation amplitude increases with decreasing >p but the oscillation period stays almost constant. We show that these low-field oscillations can be well described by assuming a periodic superconducting structure with a mesh size of about 50 nm. Such a charge order, which is distinctly different from the well-established charge density wave and pair density wave, seems to be an unexpected piece of the puzzle on the correlated physics in cuprates.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Estimation of Surface Sensible Heat Flux due to Precipitation over CONUS and Its Impact on Urban Extreme Precipitation Modeling

The surface sensible heat flux induced by precipitation (Q P ) is a consequence of the temperature difference between the surface and the rain droplets. Despite its seemingly negligible nature, Q P is frequently omitted from both meteorological and climatological models. Nevertheless, it is important to acknowledge the numerous occasions in which the instantaneous values of Q P can be significant, particularly during extreme precipitation events. This study undertakes a comprehensive assessment of Q P across the contiguous United States (CONUS) utilizing high-resolution reanalysis, observational data, and numerical modeling to examine the influence of Q P on precipitation and the surface energy budget. The findings indicate that the spatial distribution of Q P climatology is analogous to that of precipitation, with magnitudes ranging from 2 to 3 W m -2 predominantly over the Midwest and Southeast regions. A seasonal analysis of QP reveals that the highest values occurring during the June–August (JJA) period, averaging 3.18 W m -2 . Peak Q P values of approximately 4 W m -2 are observed during JJA over the Great Plains region. We hypothesize that the Q P during an extreme precipitation event would be nonnegligible and have a significant impact on the local weather. To test this conjecture, we perform high-resolution simulations with and without Q P during an extreme precipitation event over the Chicago Metropolitan Area (CMA). The results show that the Q P may be a dominant factor compared to other components of surface heat flux during the zenith of precipitation hours. Also, Q P has the potential to not only diminish precipitation but also alter and reconfigure the remaining surface energy budget components.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Machine learning in nuclear materials research

Nuclear materials are often demanded to function for extended time in extreme environments, including high radiation fluxes with associated transmutations, high temperature and temperature gradients, mechanical stresses, and corrosive coolants. They also have a wide range of microstructural and chemical makeups, resulting in multifaceted and often out-of-equilibrium interactions. Machine learning (ML) is increasingly being used to tackle these complex time-dependent interactions and aid researchers in developing models and making predictions, sometimes with better accuracy than traditional modeling that focuses on one or two parameters at a time. Conventional practices of acquiring new experimental data in nuclear materials research are often slow and expensive, limiting the opportunity for data-centric ML, but new methods are changing that paradigm. Here we review high-throughput computational and experimental data approaches, especially robotic experimentation and active learning that is based on Gaussian process and Bayesian optimization. We show ML examples in structural materials (e.g., reactor pressure vessel (RPV) alloys and radiation detecting scintillating materials) and highlight new techniques of high-throughput sample preparation and characterizations, and automated radiation/environmental exposures and real-time online diagnostics. Herein, this review suggests that ML models of material constitutive relations in plasticity, damage, and even electronic and optical responses to radiation are likely to become powerful tools as they develop. Finally, we speculate on how the recent trends of using natural language processing (NLP) to aid the collection and analysis of literature data, interpretable artificial intelligence (AI), and the use of streamlined scripting, database, workflow management, and cloud computing platforms that will soon make the utilization of ML techniques as commonplace as the spreadsheet curve-fitting practices of today.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Unusual superparamagnetic behavior in bulk Ba 0.198 La 0.784 Ti 0.096 Fe 0.8 O 3-δ

Here, we report the observation of superparamgnetic behavior induced by the substitution La 3+ by Ba 2+ at A-sites and Fe +3 by Ti 4+ at B-sites. Ba 0.198 La 0.784 Ti 0.096 Fe 0.8 O 3-δ was synthesized via solid state reaction. The Rietveld refinements revealed an orthorhombic (Pbnm). The low-mag STEM results showed that the particles were found to exhibit square like shape and formed in single crystal with high degree of crystallinity. The particle size ranges of 50 300 nm. Element mapping demonstrates a complementary distribution between Ba and La, while homogenous distribution is found for Fe and O. The optical band gap determined from UV-vis analysis is equal to 1.93 eV which is smaller than the reported one for LaFeO 3 and BaTiO 3 . The hysteresis loops at 300 K and 10 K show superparamagnetic behavior, which deviate extremely from the antiferromagnetic nature of LaFeO 3 perovskite. The temperature dependent magnetization demonstrates that the material kept a net magnetization of 12.29 (emu/g) at very low temperature.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Discovery of quantum phases in the Shastry-Sutherland compound SrCu 2 (BO 3 ) 2 under extreme conditions of field and pressure

The 2-dimensional layered oxide material SrCu 2 (BO 3 ) 2 , long studied as a realization of the Shastry-Sutherland spin topology, exhibits a range of intriguing physics as a function of both hydrostatic pressure and magnetic field, with a still debated intermediate plaquette phase appearing at approximately 20 kbar and a possible deconfined critical point at higher pressure. Here, we employ a tunnel diode oscillator (TDO) technique to probe the behavior in the combined extreme conditions of high pressure, high magnetic field, and low temperature. We reveal an extensive phase space consisting of multiple magnetic analogs of the elusive supersolid phase and a magnetization plateau. In particular, a 10 x 2 supersolid and a 1/5 plateau, identified by infinite Projected Entangled Pair States (iPEPS) calculations, are found to rely on the presence of both magnetic and non-magnetic particles in the sea of dimer singlets. These states are best understood as descendants of the full-plaquette phase, the leading candidate for the intermediate phase of SrCu 2 (BO 3 ) 2

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Nanoscale imaging of Gilbert damping using signal amplitude mapping

Ferromagnetic resonance force microscopy (FMRFM) is a powerful scanned probe technique that uses sub-micrometer-scale, spatially localized standing spin wave modes (LMs) to perform local ferromagnetic resonance (FMR) measurements. In this work, we show the spatially resolved imaging of Gilbert damping in a ferromagnetic material (FM) using FMRFM. Typically damping is measured from the FMR linewidth. We demonstrate an approach to image the spatial variation of Gilbert damping utilizing the LM resonance peak height to measure the LM resonance cone angle. This approach enables determination of damping through field-swept FMRFM at a single excitation frequency. The extreme force sensitivity of similar to 2 fN at room temperature can resolve changes of Gilbert damping as small as ~2 x 10 -4 at 2GHz, corresponding to ~0.16Oe in FMR linewidth resolution. This high sensitivity, high spatial resolution, and single frequency imaging of Gilbert damping creates the opportunity to study spin interactions at the interface between an insulating FM and a small volume of nonmagnetic material such as atomically thin two-dimensional materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Measurements of the imploding plasma sheath in triple-nozzle gas-puff z pinches

Gas-puff z-pinch implosions are characterized by the formation of a dense annular plasma shell, the sheath, that is driven to the axis by magnetic forces and therefore subject to the magneto-Rayleigh–Taylor instability. Here, the conditions within these sheaths are measured on the 1-MA COBRA generator at Cornell University for various gas species and initial fill densities. The gas-puff loads are initialized by a 7 cm diameter triple-nozzle gas valve assembly with concentric outer and inner annular nozzles and a central gas jet. Thomson scattering and laser interferometry provide spatially resolved flow, temperature, and electron density profiles midway through the implosion, while extreme ultraviolet pinhole cameras record the evolution of the plasma column and photoconducting diodes measure x-ray emission. Analysis of the scattering spectra includes a means of discriminating between thermal and non-thermal broadening to test for the presence of hydrodynamic turbulence. Two types of sheath profiles are observed, those with sharp discontinuities at the leading edge and those with smooth gradients. In both cases, non-thermal broadening is generally peaked at the front of the sheath and exhibits a characteristic decay length that roughly scales with the sheath ion mean free path. Here, we demonstrate that this non-thermal broadening term is inconsistent with laminar velocity gradients and is more consistent with dissipative turbulence driven by unstable plasma waves in a collisionless shock. The resulting differences in sheath profile are then set by the sheath ion collisionality in a manner consistent with recent 1D kinetic simulations.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

Tunnel ionization within a one-dimensional, undriven plasma sheath

In high density, high temperature plasmas, the plasma sheath that develops can result in extremely high electric fields, on the order of tens to hundreds of V/nm. Under the right conditions, these electric fields can reach magnitudes that can increase the probability of electron tunneling ionization to occur, resulting in one or more electron-ion pairs. The presence of tunneling ionization can then modify the development of the plasma sheath, as well as properties such as the ion and electron densities and plasma potential. The tunnel ionization process for hydrogen atoms is demonstrated, in this work, as implemented in a Sandia National Laboratories, particle-in-cell code Aleph. Results are presented for the application of the tunnel ionization process to a one-dimensional, undriven plasma sheath. Additional results for cases that consider warm ions and neutrals, the inclusion of electron–neutral collisions, and the injection of neutral particles, as well as the application to various plasma devices, will be discussed.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗