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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 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Speed of sound in methane under conditions of planetary interiors

We present direct observations of acoustic waves in warm dense matter. We analyze wave-number- and energy-resolved x-ray spectra taken from warm dense methane created by laser heating a cryogenic liquid jet. X-ray diffraction and inelastic free-electron scattering yield sample conditions of 0.3 ± 0.1 eV and 0.8 ± 0.1 g/ cm − 3 , corresponding to a pressure of ∼ 13 GPa. Inelastic x-ray scattering was used to observe the collective oscillations of the ions. With a highly improved energy resolution of ∼ 50 meV, we could clearly distinguish the Brillouin peaks from the quasielastic Rayleigh feature. Data at different wave numbers were utilized to derive a sound speed of 5.9 ± 0.5 km/s, marking a high-temperature data point for methane and demonstrating consistency with Birch's law in this parameter regime. Published by the American Physical Society 2024

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2026

Direct Simulations of H–He Mixtures at Planetary Interior Conditions: Demixing, Insulator–Metal Transition and Miscibility Boundaries

Accurate knowledge of the electrical and thermal conductivities and structural properties of hydrogen–helium mixtures under thermodynamic conditions within and beyond the immiscibility range is very important to predict the thermal evolution and internal structure of gas giant planets like Jupiter and Saturn. Here, we propose a novel method to determine the immiscibility boundary accurately without the need for free energy calculations, while providing consistent insights into structural and transport properties of mixtures. We show with direct large-scale ab initio simulations that the insulator–metal transition (IMT) of the hydrogen subsystem is strongly affected by an admixture with a small fraction of helium and occurs at temperatures significantly higher than those of pure hydrogen. At pressures below 150 GPa, the IMT boundary is not related anymore to the H 2 subsystem dissociation, the system remains insulating even after the full dissociation of H 2 molecules and its transition to an H–He mixture. The offset of the IMT in the H–He mixture relative to the dissociation region in the hydrogen subsystem and the significant reduction of static electrical and thermal conductivity by a factor between two and a few thousand relative to pure hydrogen found in mixtures have consequences for Jupiter and Saturn’s thermal evolution, internal structure, and dynamo action, affecting a large fraction of the interior of both planets.

Helium↗
DOE OSTI2025

Shock compression of FeOOH and implications for iron-water interactions in super-earth magma oceans

Iron(Fe)-water reactions in a magma ocean can influence water storage and density of planets. These reactions can form Fe-O-H phases, whose density, melting, and electronic properties at planetary interior conditions are important for informing planetary models. Here, we study natural goethite (α-FeOOH) that is shock-compressed along its principal Hugoniot. Analysis of our velocity interferometer system for any reflector (VISAR) results extends the equation of state to over 800 GPa. X-ray diffraction and VISAR reflectivity results indicate the onset of melting occurs at ~95 GPa with complete melting by 166 GPa, which may be relevant to low seismic velocity anomalies observed above the core-mantle boundary. Analysis of X-ray emission spectroscopy results up to 285 GPa shows the spin crossover of Fe, with dominantly low spin Fe above ~265 GPa in the melt, supporting formation of dense basal magma oceans in terrestrial planets. Using our measured FeOOH densities, we model planetary interiors up to 10 Earth masses. Assuming FeOOH forms via iron-water reactions, the radius decreases by up to 28%, while the density increases by up to 165% compared to the unreacted cases, providing an avenue to investigate water storage and evolution in super-Earths and sub-Neptunes.

Zhang, Yanyao [Stanford Univ., CA (United States)]↗
DOE OSTI2025

Understanding the Transport Properties of Methane–Hydrogen Mixtures under the Interior Conditions of Ice Giants

Inaccuracy in our knowledge of the transport properties of relevant mixtures under planetary interior conditions is a roadblock in predicting the observable properties of planets in our solar system and beyond. In this work, we investigate methane–hydrogen mixtures using data sets obtained from density functional theory calculations for the electronic structure, combined with molecular dynamics simulations for the ions for a wide range of pressure and temperature. Hydrogen concentration significantly affects the equation of state (EOS) but has little influence on transport properties. We provide an analytical expression to model thermal EOS and transport properties as a function of hydrogen content, with the maximum deviation observed at low P–T conditions. These insights are particularly relevant to improve the planetary models and enhance our ability to predict the properties of “ice” giants and beyond.

Methane↗
DOE OSTI2024

Iron Bonding with Light Elements: Implications for Planetary Cores Beyond the Binary System

Light element alloying in iron is required to explain density deficit and seismic wave velocities in Earth’s core. However, the light element composition of the Earth’s core seems hard to constrain as nearly all light element alloying would reduce the density and sound velocity (elastic moduli). The alloying light elements include oxidizing elements like oxygen and sulfur and reducing elements like hydrogen and carbon, yet their chemical effects in the alloy system are less discussed. Moreover, Fe-X-ray Absorption Near Edge Structure (Fe-XANES) fingerprints have been studied for silicate materials with ferrous and ferric ions, while not many X-ray absorption spectroscopy (XAS) studies have focused on iron alloys, especially at high pressures. To investigate the bonding nature of iron alloys in planetary interiors, we presented X-ray absorption spectroscopy of iron–nitrogen and iron–carbon alloys at high pressures up to 50 GPa. Together with existing literature on iron–carbon, –hydrogen alloys, we analyzed their edge positions and found no significant difference in the degree of oxidation among these alloys. Pressure effects on edge positions were also found negligible. Our theoretical simulation of the valence state of iron, alloyed with S, C, O, N, and P also showed nearly unchanged behavior under pressures up to 300 GPa. This finding indicates that the high pressure bonding of iron alloyed with light elements closely resembles bonding at the ambient conditions. We suggest that the chemical properties of light elements constrain which ones can coexist within iron alloys.

Advanced Photon Source↗
DOE OSTI2025

Experimental Pathways for Detecting Double Superionicity in Planetary Ices

The ice giant planets Uranus and Neptune are assumed to contain large amounts of planetary ices such as water, methane, and ammonia. The properties of mixtures of such ices at the extreme pressures and temperatures of planetary interiors are not yet well understood. Ab initio computer simulations have predicted that a number of ices exhibit a hydrogen superionic state and a doubly superionic state. Since the latter state has not yet been generated with experiments, we outline here two possible pathways for reaching and detecting such a state with dynamic compression experiments. Here, we suggest X-ray diffraction as the principal tool for detecting when the material becomes doubly superionic and the sublattice of one of the heavy nuclei melts. That would require a temperature of ~3500 K and pressures greater than ~200 GPa for H 3 NO 4 , which we use as an example material here. Such conditions can be reached with experiments that employ an initial shock that is followed by a ramp compression wave. Alternatively, one may use triple-shock compression because a single shock does not yield sufficiently high densities.

Neptune↗
DOE OSTI2025

Sound velocities and thermal equation of state of fcc -iron-nickel alloys at high pressure and high temperature: Implications for the cores of Moon and several planets

Fcc-Fe-Ni alloy is believed to be the most dominant solid constitute of moderate-sized terrestrial planetary cores. Investigating the physical properties, especially the density and sound velocity of Fe-Ni alloys and comparing them with seismic observations is an indispensable approach to constructing compositional models for planetary interiors. In this study, we conducted sound velocity measurements on Fe-Ni alloys with 10 wt.% and 20 wt.% Ni up to ∼13.5 GPa and 1073 K, using the ultrasonic interferometry technique in a multi-anvil apparatus in conjunction with synchrotron radiation. By fitting the experimental data to finite strain equations, the bulk and shear moduli and their pressure and temperature derivatives are derived, yielding K S0 =145.8(14) GPa, G 0 = 73.2(7) GPa, K S0 ’ = 5.89(24), G 0 ’ = 2.89(8), (∂K S /∂T) P = -0.0181(12) GPa/K and (∂G/∂T) P = -0.0393(10) GPa/K for fcc-Fe 80 Ni 20 . An examination of the density-velocity relationship shows that compressional wave velocity is insensitive to temperature within the current pressure and temperature range, while shear wave velocity exhibits a large reduction with increasing temperature. Here, extrapolation of the sound velocities following the finite strain theories suggests that much slower Vs should be expected at pressure and temperature conditions corresponding to those of the lunar core. Possible core density and velocity profiles for other moderate planets and satellites, such as Mars, Mercury, and Ganymede are also calculated.

Equation of state↗
DOE OSTI2026

Evidence of Free-Bound Transitions in Warm Dense Matter and Their Impact on Equation-of-State Measurements

Warm dense matter (WDM) is now routinely created and probed in laboratories around the world, providing unprecedented insights into conditions achieved in stellar atmospheres, planetary interiors, and inertial confinement fusion experiments. However, the interpretation of these experiments is often filtered through models with systematic errors that are difficult to quantify. Due to the simultaneous presence of quantum degeneracy and thermal excitation, transitions in which free electrons are de-excited into thermally unoccupied bound states transferring momentum and energy to a scattered x-ray photon become viable. Here we show that such free-bound transitions are a particular feature of WDM and vanish in the limits of cold and hot temperatures. The inclusion of these transitions into the analysis of recent X-ray Thomson Scattering experiments on WDM at the National Ignition Facility and the Linac Coherent Light Source is required to obtain a physically consistent temperature from the Chihara decomposition. This interpretation is corroborated by agreement with a recently developed model-free thermometry technique and presents an important step for precisely characterizing and understanding the complex WDM state of matter.

Boehme, M [HZDR Dresden]↗
DOE OSTI2024

Viscosity Measurements at High Pressures: A Critical Appraisal of Corrections to Stokes' Law

Abstract Fluids and melts in planetary interiors significantly influence geodynamic processes from volcanism to global‐scale differentiation. The roles of these geofluids depend on their viscosities ( η ). Constraining geofluid η at relevant pressures and temperatures relies on laboratory‐based measurements and is most widely done using Stokes' Law viscometry with falling spheres. Yet small sample chambers required by high‐pressure experiments introduce significant drag on the spheres. Several correction schemes are available for Stokes' Law but there is no consensus on the best scheme(s) for high‐pressure experiments. We completed high‐pressure experiments to test the effects of (a) the relative size of the sphere diameter to the chamber diameter and (b) the top and bottom of the chamber, that is, the ends, on the sphere velocities. We examined the influence of current correction schemes on the estimated viscosity using Monte Carlo simulations. We also compared previous viscometry work on various geofluids in different experimental setups/geometries. We find the common schemes for Stokes' Law produce statistically distinct values of η . When inertia of the sphere is negligible, the most appropriate scheme may be the Faxén correction for the chamber walls. Correction for drag due to the chamber ends depends on the precision in the sinking distance and may be ineffective with decreasing sphere size. Combining the wall and end corrections may overcorrect η . We also suggest the uncertainty in η is best captured by the correction rather than propagated errors from experimental parameters. We develop an overlying view of Stokes' Law viscometry at high pressures.

Geochemistry & Geophysics↗
DOE OSTI2025

The structure of liquid carbon elucidated by in situ X-ray diffraction

Carbon has a central role in biology and organic chemistry, and its solid allotropes provide the basis of much of our modern technology. However, the liquid form of carbon remains nearly uncharted, and the structure of liquid carbon and most of its physical properties are essentially unknown. But liquid carbon is relevant for modelling planetary interiors and the atmospheres of white dwarfs, as an intermediate state for the synthesis of advanced carbon materials, inertial confinement fusion implosions, hypervelocity impact events on carbon materials and our general understanding of structured fluids at extreme conditions. Here we present a precise structure measurement of liquid carbon at pressures of around 1 million atmospheres obtained by in situ X-ray diffraction at an X-ray free-electron laser. Our results show a complex fluid with transient bonding and approximately four nearest neighbours on average, in agreement with quantum molecular dynamics simulations. The obtained data substantiate the understanding of the liquid state of one of the most abundant elements in the universe and can test models of the melting line. The demonstrated experimental abilities open the path to performing similar studies of the structure of liquids composed of light elements at extreme conditions.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2025

Building wet planets through high-pressure magma–hydrogen reactions

Close-in transiting sub-Neptunes are abundant in our Galaxy. Planetary interior models based on their observed radius–mass relationship suggest that sub-Neptunes contain a discernible amount of either hydrogen (dry planets) or water (wet planets) blanketing a core composed of rocks and metal. Water-rich sub-Neptunes have been believed to form farther from the star and then migrate inwards to their present orbits. Here we report experimental evidence of reactions between warm, dense hydrogen fluid and silicate melt that release silicon from the magma to form alloys and hydrides at high pressures. We found that oxygen liberated from the silicate melt reacts with hydrogen, producing an appreciable amount of water up to a few tens of weight per cent, which is much greater than previously predicted based on low-pressure ideal gas extrapolation. Consequently, these reactions can generate a spectrum of water contents in hydrogen-rich planets, with the potential to reach water-rich compositions for some sub-Neptunes, implying an evolutionary relationship between hydrogen-rich and water-rich planets. Therefore, detection of a large amount of water in exoplanet atmospheres may not be the optimal evidence for planet migration in the protoplanetary disk, calling into question the assumed link between composition and planet formation location.

Horn, H. W. [Arizona State University, Tempe, AZ (↗
DOE OSTI2026

Equilibrium and non-equilibrium effects in high pressure phase transformations of carbon

The behavior of carbon in the range 1–100 GPa and 1–10 kK is central to problems in planetary interiors, inertial confinement fusion targets, and high-pressure synthesis of carbon-based materials, but experiments in this regime are difficult and often provide only indirect constraints on phase behavior. As a result, phase boundary loci, structure, and limits of metastability at high pressure remain uncertain. In this work, machine-learning enhanced atomistic simulations are used to address this knowledge gap. We determine the melt line up to 100 GPa, the graphite-diamond phase boundary up to the melt line, and analyze structure of the coexisting phases. We show that the coexisting liquid evolves smoothly with pressure without evidence for a first-order liquid–liquid transition. Orientation-resolved graphite melting simulations indicate that basal-plane interfaces develop a dewetting layer and undergo layer-by-layer melting, producing kinetic hysteresis and an apparent orientation dependence of the melt line. Non-equilibrium quenches from the melt are used to construct a kinetically limiting graphite–diamond phase boundary for rapid quenches from above the melt line, and show that graphite is metastable at pressures of up to ≈ 25 GPa. These results provide bounds on equilibrium and metastable behavior in carbon relevant for interpreting high-pressure experiments and for designing synthesis pathways to specific carbon microstructures.

Lyu, Yanjun [Department of Materials Science and E↗
DOE OSTI2024

Multimessenger measurements of the static structure of shock-compressed liquid silicon at 100 GPa

The ionic structure of high-pressure, high-temperature fluids is a challenging theoretical problem with applications to planetary interiors and fusion capsules. Here we report a multimessenger platform using velocimetry and angularly and spectrally resolved x-ray scattering to measure the thermodynamic conditions and ion structure factor of materials at extreme pressures. We document the pressure, density, and temperature of shocked silicon near 100 GPa with uncertainties of 6%, 2%, and 20%, respectively. The measurements are sufficient to distinguish between and rule out some ion screening models. Published by the American Physical Society 2024

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Modeling the Interaction of Laser-Produced Proton Beams with Matter

A major goal of this project is to significantly increase our understanding of isochoric heating of matter using laser produced proton beams, and the associated high energy density (HED) and warm dense matter (WDM) regimes generated. This will benefit research fields such as planetary science, fusion energy, plasma physics, and material science. For example, it will enhance our understanding of WDM properties of iron and silica under conditions encountered in planetary interiors and diagnostic components in fusion devices exposed to high fluxes of energetic plasma ions. The project is motivated by recent experiments that irradiated Si targets with proton beams generated by the 20 TW-laser at the SLAC MEC end-station. The HED/WDM states are probed using the 50 fs hard X-rays available in the 3rd harmonic of the LCLS. As part of this project, results from the phase contrast X-ray imaging, which shows the generation of compression waves that produces rear surface spallation, are compared with results from the 3D multi-physics multi- material code, PISALE, that combines Arbitrary Lagrangian-Eulerian (ALE) hydrodynamics with Adaptive Mesh Refinement (AMR). This comparison required modifications to several physics models in the PISALE (Pacific Island Structured-AMR with ALE) code. An important aspect of this project is the continued training of graduate students in HED physics and in conducting complex multiphysics simulations.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

High-pressure reduction of carbon dioxide in reactive liquid mixtures

Density-functional theory based molecular-dynamics simulations were used to investigate high-pressure chemical reactions in liquid mixtures of CO 2 with several elements (Si, Mn, and Fe) at high temperatures of 2000-3000 K. Our ab initio simulations indicate that these reactant elements can reduce CO 2 to C at high pressures (20 GPa) leading to the formation of C-C chains, with Si by far the most effective carbon-reducing agent. A combined chemical analysis using Bader charge analysis and Crystal Orbital Hamilton Population (COHP) on simulation snapshots shows that significant charge transfer from the reducing element to the C atoms creates instability in the C-O covalent bonds. COHP analysis further shows that Mn/Fe-O and Mn/Fe-C bonding interactions are weaker compared to the Si counterparts. These results further our understanding of the redox chemistry of CO 2 at conditions relevant to planetary mantle interiors and demonstrate the effectiveness of high pressure in the reduction of CO 2 directly to solid carbon.

Ab initio molecular dynamics↗
DOE OSTI2024

Toward first principles-based simulations of dense hydrogen

Accurate knowledge of the properties of hydrogen at high compression is crucial for astrophysics (e.g., planetary and stellar interiors, brown dwarfs, atmosphere of compact stars) and laboratory experiments, including inertial confinement fusion. There exists experimental data for the equation of state, conductivity, and Thomson scattering spectra. However, the analysis of the measurements at extreme pressures and temperatures typically involves additional model assumptions, which makes it difficult to assess the accuracy of the experimental data rigorously. On the other hand, theory and modeling have produced extensive collections of data. They originate from a very large variety of models and simulations including path integral Monte Carlo (PIMC) simulations, density functional theory (DFT), chemical models, machine-learned models, and combinations thereof. At the same time, each of these methods has fundamental limitations (fermion sign problem in PIMC, approximate exchange–correlation functionals of DFT, inconsistent interaction energy contributions in chemical models, etc.), so for some parameter ranges accurate predictions are difficult. Recently, a number of breakthroughs in first principles PIMC as well as in DFT simulations were achieved which are discussed in this review. Here we use these results to benchmark different simulation methods. We present an update of the hydrogen phase diagram at high pressures, the expected phase transitions, and thermodynamic properties including the equation of state and momentum distribution. Furthermore, we discuss available dynamic results for warm dense hydrogen, including the conductivity, dynamic structure factor, plasmon dispersion, imaginary-time structure, and density response functions. We conclude by outlining strategies to combine different simulations to achieve accurate theoretical predictions that are based on first principles.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Exploring toroidal anvil profiles for larger sample volumes above 4 Mbar

Abstract With the advent of toroidal and double-stage diamond anvil cells (DACs), pressures between 4 and 10 Mbar can be achieved under static compression, however, the ability to explore diverse sample assemblies is limited on these micron-scale anvils. Adapting the toroidal DAC to support larger sample volumes offers expanded capabilities in physics, chemistry, and planetary science: including, characterizing materials in soft pressure media to multi-megabar pressures, synthesizing novel phases, and probing planetary assemblages at the interior pressures and temperatures of super-Earths and sub-Neptunes. Here we have continued the exploration of larger toroidal DAC profiles by iteratively testing various torus and shoulder depths with central culet diameters in the 30–50 µm range. We present a 30 µm culet profile that reached a maximum pressure of 414(1) GPa based on a Pt scale. The 300 K equations of state fit to our P–V data collected on gold and rhenium are compatible with extrapolated hydrostatic equations of state within 1% up to 4 Mbar. This work validates the performance of these large-culet toroidal anvils to > 4 Mbar and provides a promising foundation to develop toroidal DACs for diverse sample loading and laser heating.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗