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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 397 records · Page 22
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Ionization-Induced Subcycle Metallization of Nanoparticles in Few-Cycle Pulses

Strong-field laser-matter interactions in nanoscale targets offer unique avenues for the generation and detailed characterization of matter under extreme conditions. Field-driven, sub-cycle ionization-induced metallization of nanoscale solids in intense laser fields has been predicted (Peltz et al. Time-Resolved X-ray Imaging of Anisotropic Nano-plasma Expansion. Phys. Rev. Lett. 2014, 113, 133401), but its observation was hampered by a lack of a smoking gun. Here, we report the ultrafast metallization of isolated dielectric and semiconducting nanoparticles under intense few-cycle laser pulses. The highest-energy electron emission is found to be a decisive proof that shows a characteristic cutoff modification to a metallic limit for intensities high enough to ignite carrier avalanching in the volume of the particles. Furthermore, semiclassical Mean-field Mie Monte-Carlo transport simulations reveal the underlying dynamics and explain the observed evolution by near-field driven electron backscattering from the metallizing target.

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

Conformational Dynamics and Catalytic Backups in a Hyper-thermostable Engineered Archaeal Protein Tyrosine Phosphatase

Protein tyrosine phosphatases (PTPs) are a family of enzymes that play important roles in regulating cellular signaling pathways. The activity of these enzymes is regulated by the motion of a catalytic loop that places a critical conserved aspartic acid side chain into the active site for acid–base catalysis upon loop closure. These enzymes also have a conserved phosphate-binding loop that is typically highly rigid and forms a well-defined anion-binding nest. The intimate links between loop dynamics and chemistry in these enzymes make PTPs an excellent model system for understanding the role of loop dynamics in protein function and evolution. In this context, archaeal PTPs, which have often evolved in extremophilic organisms, are highly understudied, despite their unusual biophysical properties. We present here an engineered chimeric PTP (ShufPTP) generated by shuffling the amino acid sequence of five extant hyperthermophilic archaeal PTPs. Despite ShufPTP’s high sequence similarity to its natural counterparts, it presents a suite of unique properties, including high flexibility of the phosphate binding P-loop, facile oxidation of the active-site cysteine, mechanistic promiscuity, and, most notably, hyperthermostability, with a denaturation temperature likely >130 °C (>8 °C higher than the highest recorded growth temperature of any archaeal strain). Our combined structural, biochemical, biophysical, and computational analysis provides insight both into how small steps in evolutionary space can radically modulate the biophysical properties of an enzyme and showcases the tremendous potential of archaeal enzymes for biotechnology, to generate novel enzymes capable of operating under extreme conditions.

archaea↗
DOE OSTI2020

A Satellite-Derived Upper-Ocean Stratification Data Set for the Tropical North Atlantic With Potential Applications for Hurricane Intensity Prediction

Upper-ocean stratification strongly impacts vertical mixing and the heat flux between the ocean and atmosphere, especially under extreme conditions of tropical cyclones (TCs). Knowledge of prestorm stratification is important for accurate TC intensity prediction. In situ observations of the tropical ocean have significantly increased in the past decade. However, they are still too sparse to resolve ocean stratification variability in near-real time and on small spatial scales. Here, in this study, based on long-term observations and an ocean reanalysis data set from 2004–2017, we investigate the possibility of retrieving upper-ocean stratification from sea surface temperature (SST), sea surface salinity (SSS), and sea surface height (SSH) using a simple regression method. It is found that more than 90% of the mean seasonal cycle and about 30% to 80% of temperature and salinity stratification anomalies can be reconstructed using surface data from either observations or an ocean reanalysis. Simple regression can be used with satellite observations to create a high-resolution, near-real-time-gridded ocean stratification data set that successfully reproduces both the large and mesoscale variability of ocean stratification. When used in a simple expression for TC-induced SST cooling, the satellite-derived stratification shows improvements over an ocean analysis in terms of variance explained of SST cooling, offering promise as a near-real-time indicator of the ocean's impact on TC intensification.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Silicate Melting and Vaporization During Rocky Planet Formation

Collisions that induce melting and vaporization can have a substantial effect on the thermal and geochemical evolution of planets. However, the thermodynamics of major minerals are not well known at the extreme conditions attained during planet formation.We obtained new data at the Sandia Z Machine and use published thermodynamic data for the major mineral forsterite (Mg 2 SiO 4 ) to calculate the specific entropy in the liquid region of the principal Hugoniot.We use our calculated specific entropy of shocked forsterite, and revised entropies for shocked silica, to determine the critical impact velocities for melting or vaporization upon decompression from the shocked state to 1 bar and the triple points, which are near the pressures of the solar nebula.We also demonstrate the importance of the initial temperature on the criteria for vaporization. Applying these results to N-body simulations of terrestrial planet formation, we find that up to 20% to 40% of the total system mass is processed through collisions with velocities that exceed the criteria for incipient vaporization at the triple point. Vaporizing collisions between small bodies are an important component of terrestrial planet formation.

58 GEOSCIENCES↗
DOE OSTI2020

Femtosecond X-ray Diffraction of Laser-shocked Forsterite (Mg 2 SiO 4 ) to 122 GPa

The response of forsterite, Mg 2 SiO 4 , under dynamic compression is of fundamental importance for understanding its phase transformations and high-pressure behavior. Here, we have carried out an in situ X-ray diffraction study of laser-shocked polycrystalline and single-crystal forsterite from 19 to 122 GPa using the Matter in Extreme Conditions end-station of the Linac Coherent Light Source. Under laser-based shock loading, forsterite does not transform to the high-pressure equilibrium assemblage of MgSiO 3 bridgmanite and MgO periclase, as has been suggested previously. Instead, we observe forsterite and forsterite III, a metastable polymorph of Mg 2 SiO 4 , coexisting in a mixed-phase region from 33 to 75 GPa for both polycrystalline and single-crystal samples. Densities inferred from X-ray diffraction are consistent with earlier gas-gun shock data. At higher stress, the response is sample-dependent. Polycrystalline samples undergo amorphization above 79 GPa. For [010]- and [001]-oriented crystals, a mixture of crystalline and amorphous material is observed to 108 GPa, whereas the [100]-oriented forsterite adopts an unknown phase at 122 GPa. The first two sharp diffraction peaks of amorphous Mg 2 SiO 4 show a similar trend with compression as those observed for MgSiO 3 in both recent static- and laser-driven shock experiments. This study provides new insight into the transformation of forsterite under nanosecond-duration shock loading. This work emphasizes the importance of formation of metastable phases along the Hugoniot and adds to evidence that the 300-K single-crystal diamond anvil cell experiments have relevance for understanding structures formed under shock compression. In particular, the metastable phase forsterite III has now been shown to form under dynamic compression from 10s to 100s of nanoseconds as well as under 300-K static compression. Upon compression to higher pressures, Mg 2 SiO 4 transforms to an amorphous phase. These results have broad relevance for understanding the behavior of silicates under dynamic compression.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Experimental Constraints on Solid Nitride Phases in Rocky Mantles of Reduced Planets and Implications for Observable Atmosphere Compositions

Abstract Astronomical surveys have discovered thousands of transiting exoplanets, revealing that rocky planets are common in the galaxy. A planet's interior chemistry is frequently inferred by average density, described by mass‐radius (M‐R) relationships. However, M‐R relationships give rise to non‐unique interpretations of a planet's interior composition, an issue that limits our ability to characterize far‐away worlds. We present experimental and density functional theoretical results addressing the influence of an ultra‐reducing (oxygen‐poor) interior chemistry on rocky mantle phases and discuss the possible implications for atmospheric observables. We show that silicon carbide (SiC) and molecular nitrogen (N 2 ) react to form solid silicon nitride (γ‐Si 3 N 4 ) at high pressures and high temperatures in a laser‐heated diamond‐anvil cell, consistent with ab initio computations. Si 3 N 4 remains stable under extreme conditions and when quenched to ambient conditions. As SiC is a common compound found under very reducing conditions, these results indicate that nitrogen may form solid phases in an oxygen‐poor rocky planet. If, by sequestering nitrogen in a planet's mantle, the distribution of nitrogen between a planet's interior and atmosphere is altered (i.e., a nitrogen‐rich mantle and nitrogen‐poor atmosphere), these results indicate that there may be atmospheric observables connected to the mantle‐redox state of a rocky planet besides the oxygen‐containing phases ubiquitous in exoplanet literature.

Daviau, Kierstin↗
DOE OSTI2022

Structural and Electronic Transitions in Liquid FeO Under High Pressure

Abstract FeO represents an important end‐member for planetary interiors mineralogy. However, its properties in the liquid state under high pressure are poorly constrained. Here, in situ high‐pressure and high‐temperature X‐ray diffraction experiments, ab initio simulations, and thermodynamic calculations are combined to study the local structure and density evolution of liquid FeO under extreme conditions. Our results highlight a strong shortening of the Fe‐Fe distance, particularly pronounced between ambient pressure and ∼40 GPa, possibly related with the insulator to metal transition occurring in solid FeO over a similar pressure range. Liquid density is smoothly evolving between 60 and 150 GPa from values calculated for magnetic liquid to those calculated for non‐magnetic liquid, compatibly with a continuous spin crossover in liquid FeO. The present findings support the potential decorrelation between insulator/metal transition and the high‐spin to low‐spin continuous transition, and relate the changes in the microscopic structure with macroscopic properties, such as the closure of the Fe‐FeO miscibility gap. Finally, these results are used to construct a parameterized thermal equation of state for liquid FeO providing densities up to pressure and temperature conditions expected at the Earth's core‐mantle boundary.

Morard, Guillaume↗
DOE OSTI2023

Wind Fields in Category 1–3 Tropical Cyclones Are Not Fully Represented in Wind Turbine Design Standards

Abstract Offshore wind energy deployment in the U.S. is expected to increase in the years to come, with proposed wind farm sites located in regions with high risk for tropical cyclones. Yet, the wind turbine design criteria outlined by the International Electrotechnical Commission for extreme events may not account for wind field characteristics unique to tropical cyclones. To evaluate if current design standards capture the extreme conditions of these storms, we perform idealized large‐eddy simulations of three tropical cyclones (one Category 1, one Category 2, and one Category 3 storms) using the Weather Research and Forecasting model. Wind conditions near the eyewall of Cat‐1, Cat‐2, and Cat‐3 storms can exceed current design standards for offshore wind turbines. Winds at 90 m can be faster than outlined in the design criteria for Class I and Class T turbines for 50‐year recurrence periods. Wind speed shear across the turbine rotor layer is also larger than assumed in design specifications. Moreover, vertical variations in wind direction across the turbine rotor layer are large for tropical cyclones of all intensity levels, suggesting design standards should include veer, which can amplify loads in wind turbines. The existence of hurricane wind field characteristics that are not represented in design standards does not imply that damage or failure will certainly occur. Engineering safety factors incorporated in the design of the turbine's blades and structural components may prevent damage from occurring.

17 WIND ENERGY↗
DOE OSTI2024

Thermoelastic Anomaly of Iron Carbonitride Across the Spin Transition and Implications for Planetary Cores

Carbon and nitrogen are considered as candidate light elements present in planetary cores. However, there is limited understanding regarding the structure and physical properties of Fe-C-N alloys under extreme conditions. Here diamond anvil cell experiments were conducted, revealing the stability of hexagonal-structured Fe 7 (N 0.75 C 0.25 ) 3 up to 120 GPa and 2100 K, without undergoing any structural transformation or dissociation. Notably, the thermal expansion coefficient and Grüneisen parameter of the alloy exhibit a collapse at 55–70 GPa. First-principles calculations suggest that such anomaly is associated with the spin transition of iron within Fe 7 (N 0.75 C 0.25 ) 3 . Our modeling indicates that the presence of ∼1.0 wt% carbon and nitrogen in liquid iron contributes to 9–12% of the density deficit of the Earth's outer core. The thermoelastic anomaly of the Fe-C-N alloy across the spin transition is likely to affect the density and seismic velocity profiles of (C,N)-rich planetary cores, thereby influencing the dynamics of such cores.

Geology↗
DOE OSTI2023

World’s strongest laser enables pressure-driven ionization

The degree of ionization inside giant planets and stars determines their material properties. In burning stars, ionization is controlled by temperature, whereas pressure-driven ionization is dominant in cooler objects. Finally, experiments creating the extreme conditions needed for pressure-driven ionization in the laboratory shed light on this complex process.

47 OTHER INSTRUMENTATION↗
DOE OSTI2020

99 TcO 4 - removal from legacy defense nuclear waste by an alkaline-stable 2D cationic metal organic framework

Removal of 99 TcO 4 - from legacy defense nuclear tank waste at Savannah River Site is highly desirable for the purpose of nuclear safety and environmental protection, but currently not achievable given the extreme conditions including high alkalinity, high ionic strength, and strong radiation field. Herein, we present a potential solution to this long-term issue by developing a two-dimensional cationic metal organic framework SCU-103, showing ultrahigh stability in alkaline aqueous media and great resistance to both β and γ radiation. More importantly, it is very effective for 99 TcO 4 - separation from aqueous media as demonstrated by fast exchange kinetics, high sorption capacity, and superior selectivity, leading to the successful removal of 99 TcO 4 - from actual Savannah River Site high level tank waste for the first time, to the best of our knowledge. In addition, the uptake mechanism is comprehensively elucidated by molecular dynamics simulation and density functional theory calculation, showing a unique chemical recognition of anions with low charge density.

98 NUCLEAR DISARMAMENT, SAFEGUARDS, AND PHYSICAL P↗
DOE OSTI2022

Probing atomic physics at ultrahigh pressure using laser-driven implosions

Abstract Spectroscopic measurements of dense plasmas at billions of atmospheres provide tests to our fundamental understanding of how matter behaves at extreme conditions. Developing reliable atomic physics models at these conditions, benchmarked by experimental data, is crucial to an improved understanding of radiation transport in both stars and inertial fusion targets. However, detailed spectroscopic measurements at these conditions are rare, and traditional collisional-radiative equilibrium models, based on isolated-atom calculations and ad hoc continuum lowering models, have proved questionable at and beyond solid density. Here we report time-integrated and time-resolved x-ray spectroscopy measurements at several billion atmospheres using laser-driven implosions of Cu-doped targets. We use the imploding shell and its hot core at stagnation to probe the spectral changes of Cu-doped witness layer. These measurements indicate the necessity and viability of modeling dense plasmas with self-consistent methods like density-functional theory, which impact the accuracy of radiation transport simulations used to describe stellar evolution and the design of inertial fusion targets.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2023

Thermodynamics of diamond formation from hydrocarbon mixtures in planets

Hydrocarbon mixtures are extremely abundant in the Universe, and diamond formation from them can play a crucial role in shaping the interior structure and evolution of planets. With first-principles accuracy, we first estimate the melting line of diamond, and then reveal the nature of chemical bonding in hydrocarbons at extreme conditions. We finally establish the pressure-temperature phase boundary where it is thermodynamically possible for diamond to form from hydrocarbon mixtures with different atomic fractions of carbon. Notably, here we show a depletion zone at pressures above 200 GPa and temperatures below 3000 K-3500 K where diamond formation is thermodynamically favorable regardless of the carbon atomic fraction, due to a phase separation mechanism. The cooler condition of the interior of Neptune compared to Uranus means that the former is much more likely to contain the depletion zone. Our findings can help explain the dichotomy of the two ice giants manifested by the low luminosity of Uranus, and lead to a better understanding of (exo-)planetary formation and evolution.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Mechanistic understanding of speciated oxide growth in high entropy alloys

Abstract Complex multi-element alloys are gaining prominence for structural applications, supplementing steels, and superalloys. Understanding the impact of each element on alloy surfaces due to oxidation is vital in maintaining material integrity. This study investigates oxidation mechanisms in these alloys using a model five-element equiatomic CoCrFeNiMn alloy, in a controlled oxygen environment. The oxidation-induced surface changes correlate with each element’s interactive tendencies with the environment, guided by thermodynamics. Initial oxidation stages follow atomic size and redox potential, with the latter becoming dominant over time, causing composition inversion. The study employs in-situ atom probe tomography, transmission electron microscopy, and X-ray absorption near-edge structure techniques to elucidate the oxidation process and surface oxide structure evolution. Our findings deconvolute the mechanism for compositional and structural changes in the oxide film and will pave the way for a predictive design of complex alloys with improved resistance to oxidation under extreme conditions.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Universal salt-assisted assembly of MXene from suspension on polymer substrates

Abstract Two-dimensional carbides and nitrides, known as MXenes, are promising for water-processable coatings due to their excellent electrical, thermal, and optical properties. However, depositing hydrophilic MXene nanosheets onto inert or hydrophobic polymer surfaces requires plasma treatment or chemical modification. This study demonstrates a universal salt-assisted assembly method that produces ultra-thin, uniform MXene coatings with exceptional mechanical stability and washability on various polymers, including high-performance polymers for extreme temperatures. The salt in the Ti 3 C 2 T x colloidal suspension reduces surface charges, enabling electrostatically hydrophobized MXene deposition on polymers. A library of salts was used to optimize assembly kinetics and coating morphology. A 170 nm MXene coating can reduce radiation temperature by ~200 °C on a 300 °C PEEK substrate, while the coating on Kevlar fabric provides comfort in extreme conditions, including outer space and polar regions.

Science & Technology - Other Topics↗
DOE OSTI2024

Quantitative kinetic rules for plastic strain-induced α - ω phase transformation in Zr under high pressure

Plastic strain-induced phase transformations (PTs) and chemical reactions under high pressure are broadly spread in modern technologies, friction and wear, geophysics, and astrogeology. However, because of very heterogeneous fields of plastic strain $E$ p and stress σ tensors and volume fraction c of phases in a sample compressed in a diamond anvil cell (DAC) and impossibility of measurements of σ and $E$ p , there are no strict kinetic equations for them. Here, we develop a kinetic model, finite element method (FEM) approach, and combined FEM-experimental approaches to determine all fields in strongly plastically predeformed Zr compressed in DAC, and specific kinetic equation for α-ω PT consistent with experimental data for the entire sample. Since all fields in the sample are very heterogeneous, data are obtained for numerous complex 7D paths in the space of 3 components of the plastic strain tensor and 4 components of the stress tensor. Kinetic equation depends on accumulated plastic strain (instead of time) and pressure and is independent of plastic strain and deviatoric stress tensors, i.e., it can be applied for various above processes. Our results initiate kinetic studies of strain-induced PTs and provide efforts toward more comprehensive understanding of material behavior in extreme conditions.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Enhancing the efficiency of time-dependent density functional theory calculations of dynamic response properties

X-ray Thomson scattering (XRTS) constitutes an essential technique for diagnosing material properties under extreme conditions, such as high pressures and intense laser heating. Time-dependent density functional theory (TDDFT) is one of the most accurate available ab initio methods for modeling XRTS spectra, as well as a host of other dynamic material properties. However, strong thermal excitations, along with the need to account for variations in temperature and density as well as the finite size of the detector significantly increase the computational cost of TDDFT simulations compared to ambient conditions. In this work, we present a broadly applicable method for optimizing and enhancing the efficiency of TDDFT calculations. Our approach is based on a one-to-one mapping between the dynamic structure factor and the imaginary time density–density correlation function, which naturally emerges in Feynman’s path integral formulation of quantum many-body theory. Specifically, we combine rigorous convergence tests in the imaginary time domain with a constraints-based attenuation of narrow-band fluctuations to improve the efficiency of TDDFT modeling without the introduction of any significant bias. As a result, we can report a speed-up by up to an order of magnitude, thus substantially reducing the burden of computational cost required for XRTS analysis.

Moldabekov, Zhandos A. [Helmholtz-Zentrum Dresden-↗
DOE OSTI2025

Pressure-induced structural phase transitions in CrSBr

There is growing interest in combining chemical complexity with external stimuli like pressure, field, and light for property control in van der Waals solids. This is because extreme conditions trigger the development of new states of matter and functionality. In this work, we bring together synchrotron-based infrared absorption, Raman scattering, and diamond anvil cell techniques with first-principles calculations of the lattice dynamics and energy landscape to reveal the series of structural phase transitions in CrSBr. By tracking how the phonons change under pressure, we uncover a remarkable chain of complex symmetry modifications, interlayer interactions, and chemical reactions. A group-subgroup analysis suggests that CrSBr undergoes an orthorhombic Pmmn → monoclinic P2/m transition at 7.6 GPa, and based upon a comparison with model oxychlorides like FeOCl and CrOCl, we propose that changes in the pendant halide groups drive the system to a P2 1 /m-like space group above 15.3 GPa. Compression above 20.2 GPa is irreversible, resulting in the formation of an entirely new compound that is metastable for months. This work opens the door to the use of pressure and possibly strain to control the properties of CrSBr.

Microscopy↗