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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 109 records · Page 6
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Machine-learned quantum molecular dynamics calculations of warm dense equation of state and ionic transport coefficients of deuterated water

White dwarf models require accurate equations of state and ionic transport coefficients in the warm dense matter regime, where kinetic theory models and tabulated equations of state are often inaccurate. In this work, spectral-partitioned density functional theory and machine-learned interatomic potentials are combined to perform large-scale, first-principles quantum molecular dynamics simulations of deuterated water (D 2 O) near the principal Hugoniot. This approach retains Kohn-Sham accuracy while achieving orders-of-magnitude speedup, yielding converged equation of state and transport properties over a broad pressure and temperature range. The results reveal the thermodynamic conditions under which ionic transport models for interdiffusivity and shear viscosity converge and identify those in closest agreement with density functional theory benchmarks at temperatures in the warm dense matter regime. The present framework extends first-principles transport calculations to higher temperatures than previously achieved, and provides an efficient, scalable, and general approach for studying transport properties in complex multicomponent mixtures.

79 ASTRONOMY AND ASTROPHYSICS↗
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 OSTI2020

Reduction of electron-phonon coupling in warm dense iron

The electron-ion relaxation dynamics in warm dense iron were investigated by time-resolved x-ray absorption near-edge spectroscopy (XANES). A novel analysis, combining ab initio density functional theory (DFT) and two temperature model (TTM) simulations, was developed to calculate the x-ray absorption spectra as a function of delay time. Here we present experimental evidence of changes at the XAS L3 edge of iron that are consistent with the reduction of the electron-phonon coupling under warm dense matter conditions. The experimental results are in agreement with the model that takes both the electron ($T_e$) and the ion temperature ($T_i$) dependence of the thermophysical properties into consideration, while models where either constant electron-phonon coupling factor (G) or only $T_e$- dependent G are used do not agree with the observed relaxation dynamics of iron.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Hybrid Kohn-Sham+Thomas-Fermi scheme for high-temperature density functional theory

We report density functional theory has revolutionised our understanding of dense, strongly coupled systems in the condensed-matter limit. At elevated temperatures, such as those found in warm dense matter and dense plasma, the computational cost of calculating enough states to accurately describe a thermal ensemble of electrons is a major obstacle to practical Kohn-Sham calculations. This problem has recently been tackled from a number of approaches, including a plane-wave approximation for electrons at high energy. In this work, we demonstrate how the Thomas-Fermi density of states, equivalent to a local plane-wave approximation, can yield improved results for thermodynamic quantities, electron density profiles, and interatomic forces while requiring fewer states than existing methods.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Sensitivity of magnetohydrodynamic simulations of Joule-heated conductors to the vaporization curve in equations of state

Magnetohydrodynamic (MHD) simulations of electrically exploded aluminum and copper rods demonstrate a technique to validate equations of state (EOS) for rapidly Joule-heated conductors. The balance of internal and magnetic forces at the conductor-insulator interface drives the metal there along the vaporization phase boundary. Variations between critical points and vaporization curves in existing models predict differing densities and temperatures in MHD simulations for these models. Here, the inclusion of Maxwell constructs in the liquid-vapor biphase region of the EOS caused the rod surface to vaporize earlier in time than unmodified tables with van der Waals loops. Velocimetry of recent experiments is used to validate the location of the vaporization curve in existing EOS models and differentiate between the vapor dome treatments. Dielectric coatings applied to the metal surface restricted the conductor’s expansion and diverted the metal into the warm dense matter regime.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Experiments and Simulations of the Dusty Properties of Hypervelocity Impact Plasmas

Hypervelocity impacts, referring to impacts occurring at several times the speed of sound in the target, result in inertial stresses greatly exceeding the material strength and produce behavior that is not fully understood. These impact phenomena are seen in space through impacts of orbital debris and meteoroids on spacecraft and airless natural bodies but can also be produced in laboratory environments using light-gas guns and electrostatic dust accelerators. When a hypervelocity impact occurs, plasma is generated both from thermal ionization and from pressure ionization, producing a wide range of plasma densities depending on the impactor’s velocity. This plasma is initially formed in the warm dense matter (WDM) regime and governed by high energy density (HED) hydrodynamics before it rapidly expands and dissipates, spanning many orders of magnitude in density and length scale. The plasma can also contain a dust component, which is particularly relevant for the lower-velocity range of hypervelocity impacts with parameters that are particularly relevant to Tokamak plasmas. Therefore, the properties and dynamics of these plasmas cannot be fully characterized without considering dusty plasma effects, which are ubiquitous but poorly understood.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Transport of kJ-laser-driven relativistic electron beams in cold and shock-heated vitreous carbon and diamond

We report experimental results on relativistic electron beam (REB) transport in a set of cold and shock-heated carbon samples using the high-intensity kilojoule-class OMEGA EP laser. The REB energy distribution and transport were diagnosed using an electron spectrometer and x-ray fluorescence measurements from aCu tracer buried at the rear side of the samples. The measured rear REB density shows brighter and narrower signals when the targets were shock-heated. Hybrid PIC simulations using advanced resistivity models in the target warm-dense-matter (WDM) conditions confirm this observation. We show that the resistivity response of the media, which governs the self generated resistive fields, is of paramount importance to understand and correctly predict the REB transport.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Electron-Ion Temperature Relaxation in Warm Dense Hydrogen Observed With Picosecond Resolved X-Ray Scattering

Angularly resolved X-ray scattering measurements from fs-laser heated hydrogen have been used to determine the equilibration of electron and ion temperatures in the warm dense matter regime. The relaxation of rapidly heated cryogenic hydrogen is visualized using 5.5 keV X-ray pulses from the Linac Coherent Light (LCLS) source in a 1 Hz repetition rate pump-probe setting. We demonstrate that the electron-ion energy transfer is faster than quasi-classical Landau-Spitzer models that use ad hoc cutoffs in the Coulomb logarithm.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Amplified spontaneous emission in the extreme ultraviolet by expanding xenon clusters

Focused short-wavelength free-electron laser (FEL) pulses interacting with gas phase samples can induce by inner-shell ionization a short-lived population inversion, followed by coherent collective emission of directed, short, and strong radiation bursts. We extend our studies into the warm-dense matter (WDM) regime by investigating the nanoplasmas produced in an ensemble of nanometer-sized clusters by FEL irradiation. Here, additional pathways can also lead to strong, laserlike emission: Electron-ion collisions can yield a long-lived population inversion, and subsequent amplified spontaneous emission. We observe amplified spontaneous emission (ASE) in the extreme ultraviolet in xenon clusters excited by soft x-ray FEL pulses, we diagnose the generated nanoplasmas by fluorescence spectroscopy, and we study under various cluster and FEL parameters the directed ASE from the Xe 2+ 65 nm line. We show its exponential increase as a function of FEL irradiation power, and an accompanying collisional broadening of the emission spectra. These findings are corroborated by extensive numerical simulations based on theory, combining detailed hydrodynamic and kinetic simulations with time-dependent calculations of radiation transport, amplification, and collective emission in the WDM nanoplasma. Furthermore, our theoretical findings underline that population inversion is due to electron-ion collisions and that the observed decoherence processes can be empirically characterized by a phenomenological decoherence time in the range of 100–200 fs.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Path Integral Monte Carlo Simulations of Iron Plasmas (Final Technical Report)

This documents is the final technical report for our grant entitled "Path Integral Monte Carlo Simulations of Iron Plasmas" that focused on developing path integral Monte Carlo (PIMC) computer simulations. This techniques will be developed to study plasmas composed of heavier elements including iron and other third row elements. Equations of state (EOS) and transport properties will be derived in the regime of warm dense matter (WDM) and dense plasmas where existing first-principles methods cannot be applied. While standard density functional theory (DFT) has been used to accurately predict the structure of many solids and liquids up to temperatures on the order of 100,000 K, this method is not applicable at much higher temperature because the number of partially occupied electronic orbitals reaches intractably large numbers or the use of finite-temperature free energy functionals in orbital-free DFT introduces an uncontrolled approximation. Here we focus on PIMC methods that become more and more efficient with increasing temperatures and still include all electronic correlation effects. In this approach, electronic excitations increase the efficiency rather than reduce it. While it had commonly been assumed this method could only be applied to elements without core electrons, we showed that PIMC with free-particle nodes works well for first-row elements (PRL 108 (2012) 115502). Most recently, we extended the applicability range of all-electron PIMC to second-row elements by adopting localized nodal surfaces (PRL 115 (2015) 176403). To simulate third-row elements efficiently under WDM conditions, we propose a new method to remove core electrons by introducing pseudo-nodes. We explain our approach step by step and present preliminary results. We focus our method development on getting PIMC simulations of iron to work because of its fundamental importance for WDM and astrophysics. Then we move on to krypton and copper-doped beryllium, a ICF ablator material. We plan to continue working on key second-row material such as Na, Mg, MgO, Al, silica, and silicon-doped plastic ablators. Our collaborators at LLNL, will use our PIMC EOS data both as comparisons to existing semi-empirical, EOS-generating schemes, and as input for continuum radiation hydrodynamics simulations. We will establish an efficient pipeline from PIMC to macroscopic continuum studies of materials response. An emphasis will be placed on benchmarking such methods for plasmas of heavy elements at the very high temperatures (~100 eV) and low densities that are generated when Hohlraum radiation heats the ablator material in indirect drive laser experiments. Results from changes to the EOS will be of immeasurable importance to the designers at the National Ignition Facility (NIF) and at other facilities. Starting with our EOS of Cu-doped Be, our second collaborator at LLE, will perform real-time simulations of laser fusion experiments at the Omega laser and at the NIF to determine how sensitive the compression path depends on the ablator EOS. Since our collaborator also has experience in performing orbital-free DFT calculations, we propose to compare predictions from this method with PIMC results. In joint publications, we plan to analyze the accuracy of different free-energy functionals in order to understand why existing orbital-free DFT calculations do not predict compression peaks along the shock Hugoniot curve that we see with PIMC. The peaks are caused by the ionization of various electron shells. Their accurate characterization is important to compare with experimental results. We will break new ground by developing PIMC techniques that can simulate iron and all other third row elements in the plasma and WDM regimes. We introduce the concept of pseudo-nodes for the efficient treatment of the core-electrons. The EOS and transport properties will be derived and published online in the form of a new WDM database. Our PIMC EOS calculations will benchmark and possibly replace semi-analytical EOS tables like QEOS or SESAME, which will impact the hydrocode simulation community and will affect the design of NIF targets. Our PIMC results will help to improve the accuracy of orbital-free DFT simulations.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

Disentangling the effects of non-adiabatic interactions upon ion self-diffusion within warm dense hydrogen

Warm dense matter is a material state in the region of parameter space connecting condensed matter to classical plasma physics. In this intermediate regime, we investigate the significance of non-adiabatic electron-ion interactions upon ion dynamics. To disentangle non-adiabatic from adiabatic electron-ion interactions, we compare the ion self-diffusion coefficient from the non-adiabatic electron force field computational model with an adiabatic, classical molecular dynamics simulation. A classical pair potential developed through a force-matching algorithm ensures the only difference between the models is due to the electronic inertia. Here, we implement this new method to characterize non-adiabatic effects on the self-diffusion of warm dense hydrogen over a wide range of temperatures and densities. Ultimately we show that the impact of non-adiabatic effects is negligible for equilibrium ion dynamics in warm dense hydrogen.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Mixed stochastic-deterministic time-dependent density functional theory: application to stopping power of warm dense carbon

Warm dense matter (WDM) describes an intermediate phase, between condensed matter and classical plasmas, found in natural and man-made systems. In a laboratory setting, WDM is often created dynamically. It is typically laser or pulse-power generated and can be difficult to characterize experimentally. Measuring the energy loss of high energy ions, caused by a WDM target, is both a promising diagnostic and of fundamental importance to inertial confinement fusion research. However, electron coupling, degeneracy, and quantum effects limit the accuracy of easily calculable kinetic models for stopping power, while high temperatures make the traditional tools of condensed matter, e.g. time-dependent density functional theory (TD-DFT), often intractable. In this study, we have developed a mixed stochastic-deterministic approach to TD-DFT which provides more efficient computation while maintaining the required precision for model discrimination. Recently, this approach showed significant improvement compared to models when compared to experimental energy loss measurements in WDM carbon. Here, we describe this approach and demonstrate its application to warm dense carbon stopping across a range of projectile velocities. We compare direct stopping-power calculation to approaches based on combining homogeneous electron gas response with bound electrons, with parameters extracted from our TD-DFT calculations.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Benchmarking boron carbide equation of state using computation and experiment

Boron carbide ( B 4 C ) is of both fundamental scientific and practical interest due to its structural complexity and how it changes upon compression, as well as its many industrial uses and potential for use in inertial confinement fusion (ICF) and high-energy density physics experiments. Here, we report the results of a comprehensive computational study of the equation of state (EOS) of B 4 C in the liquid, warm dense matter, and plasma phases. Our calculations are cross-validated by comparisons with Hugoniot measurements up to 61 megabar from planar shock experiments performed at the National Ignition Facility (NIF). Our computational methods include path integral Monte Carlo, activity expansion, as well as all-electron Green's function Korringa-Kohn-Rostoker and molecular dynamics that are both based on density functional theory. We calculate the pressure-internal energy EOS of B 4 C over a broad range of temperatures ( ~ 6 × 10 3 – 5 × 10 8 K) and densities (0.025–50 g / cm 3 ). We assess that the largest discrepancies between theoretical predictions are ≲ 5 % near the compression maximum at 1– 2 × 10 6 K. This is the warm-dense state in which the K shell significantly ionizes and has posed grand challenges to theory and experiment. By comparing with different EOS models, we find a Purgatorio model (LEOS 2122) that agrees with our calculations. The maximum discrepancies in pressure between our first-principles predictions and LEOS 2122 are ~ 18 % and occur at temperatures between 6 × 10 3 – 2 × 10 5 K, which we believe originate from differences in the ion thermal term and the cold curve that are modeled in LEOS 2122 in comparison with our first-principles calculations. To account for potential differences in the ion thermal term, we have developed three new equation-of-state models that are consistent with theoretical calculations and experiment. We apply these new models to 1D hydrodynamic simulations of a polar direct-drive NIF implosion, demonstrating that these new models are now available for future ICF design studies.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Real-space Green's function approach for x-ray spectra at high temperature

There has been considerable interest in properties of condensed matter at high temperature, including nonequilibrium behavior and extreme conditions up to the warm dense matter regime. Such behavior is encountered, e.g., in experimental time-resolved x-ray absorption spectroscopy in the presence of intense laser fields. In an effort to simulate such behavior, we present an approach for calculations of high-temperature x-ray absorption spectra in arbitrary materials, using a generalization of the real-space Green's function formalism. Here, the method is incorporated as an option in the core-level x-ray spectroscopy code FEFF10. To illustrate the approach, we present calculations for several materials together with comparisons to experiment and with other methods.

36 MATERIALS SCIENCE↗
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 OSTI2026

Plasma screening in mid-charged ions observed by K-shell line emission

Dense plasma environment affects the electronic structure of ions via variations of the microscopic electrical fields, also known as plasma screening. This effect can be either estimated by simplified analytical models, or by computationally expensive and to date unverified numerical calculations. We have experimentally quantified plasma screening from the energy shifts of the bound-bound transitions in matter driven by the x-ray free electron laser (XFEL). This was enabled by identification of detailed electronic configurations of the observed Kα, Kβ and Kγ lines. This work paves the way for improving plasma screening models including connected effects like ionization potential depression and continuum lowering, which will advance the understanding of atomic physics in the Warm Dense Matter regime.

Physics - Plasma physics↗
DOE OSTI2025

X-ray microscopy and talbot imaging with the matter in extreme conditions X-ray imager at LCLS

The last decade has shown the great potential that X-ray Free Electron Lasers (FEL) have to study High Energy Density (HED) physics. Experiments at FELs have made significant breakthroughs in Shock Physics and Dynamic Diffraction, Dense Plasma Physics and Warm Dense Matter Science, using techniques such as isochoric heating, inelastic scattering, small angle scattering and X-ray diffraction. In addition, and complementary to these techniques, the coherent properties of the FEL beam can be used to image HED samples with high fidelity. We present new imaging diagnostics and techniques developed at the Matter in Extreme Conditions (MEC) instrument at Linac Coherent Light Source (LCLS) over the last few years. We show results in Phase Contrast Imaging geometry, where the X-ray beam propagates from the target to a camera revealing its phase, as well as in Direct Imaging geometry, where a real image of the sample plane is produced in the camera with a spatial resolution down to 200 nm. Last, we show an implementation of the Talbot Imaging method allowing both X-ray phase and intensity measurements change introduced by a target with sub-micron resolution.

47 OTHER INSTRUMENTATION↗
DOE OSTI2024

The development of thermodynamically consistent and physics-informed equation-of-state model through machine learning

Ab initio molecular dynamics (AIMD) simulations have become an important tool used in the construction of equations of state (EOS) tables for warm dense matter. Due to computational costs, only a limited number of system state conditions can be simulated, and the remaining EOS surface must be interpolated for use in radiation-hydrodynamic simulations of experiments. In this work, we develop a thermodynamically consistent EOS model that utilizes a physics-informed machine learning approach to implicitly learn the underlying Helmholtz free-energy from AIMD generated energies and pressures. The model, referred to as PIML-EOS, was trained and tested on warm dense polystyrene producing a fit within a 1% relative error for both energy and pressure and is shown to satisfy both the Maxwell and Gibbs–Duhem relations. In addition, we provide a path toward obtaining thermodynamic quantities, such as the total entropy and chemical potential (containing both ionic and electronic contributions), which are not available from current AIMD simulations.

74 ATOMIC AND MOLECULAR PHYSICS↗