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

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At least 1,567 records · Page 87
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Search for dark matter decay of the free neutron from the UCNA experiment: n → χ + e + e –

It has been proposed recently that a previously unobserved neutron decay branch to a dark matter particle (χ) could account for the discrepancy in the neutron lifetime observed in experiments that use two different measurement techniques. One of the possible final states discussed includes a single χ along with an e + e – pair. We use data from the UCNA (Ultracold Neutron Asymmetry) experiment to set limits on this decay channel. Coincident electron-like events are detected with ~4π acceptance using a pair of detectors that observe a volume of stored ultracold neutrons. The summed kinetic energy (E e + e – ) from such events is used to set limits, as a function of the χ mass, on the branching fraction for this decay channel. For χ masses consistent with resolving the neutron lifetime discrepancy, we exclude this as the dominant dark matter decay channel at >>5σ level for 100 < E e + e – < 644keV. In conclusion, if the χ+e + e – final state is not the only one, we set limits on its branching fraction of <10 –4 for the above E e + e – range at >90% confidence level.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2020

High-temperature ion-thermal behavior from average-atom calculations

Atom-in-jellium calculations of the Einstein frequency were used to calculate the mean displacement of an ion over a wide range of compression and temperature. Expressed as a fraction of the Wigner-Seitz radius, the displacement is a measure of the asymptotic freedom of the ion at high temperature, and thus of the change in heat capacity from six to three quadratic degrees of freedom per atom. A functional form for free energy was proposed based on the Maxwell-Boltzmann distribution as a correction to the Debye free energy, with a single free parameter representing the effective density of potential modes to be saturated. Finally, this parameter was investigated using molecular dynamics simulations, and found to be ~0.2 per atom. In this way, the ion-thermal contribution can be calculated for a wide-range equation of state (EOS) without requiring a large number of molecular dynamics simulations. Example calculations were performed for carbon, including the sensitivity of key EOS loci to ionic freedom.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2016

X-ray scattering measurements on imploding CH spheres at the National Ignition Facility

In this study, we have performed spectrally resolved x-ray scattering measurements on highly compressed polystyrene at pressures of several tens of TPa (100 Mbar) created by spherically convergent shocks at the National Ignition Facility. Scattering data of line radiation at 9.0 keV were recorded from the dense plasma shortly after shock coalescence. Accounting for spatial gradients, opacity effects, and source broadening, we demonstrate the sensitivity of the elastic scattering component to carbon K -shell ionization while at the same time constraining the temperature of the dense plasma. Finally, for six times compressed polystyrene, we find an average temperature of 86 eV and carbon ionization state of 4.9, indicating that widely used ionization models need revision in order to be suitable for the extreme states of matter tested in our experiment.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2018

Theoretical and experimental investigation of the equation of state of boron plasmas

We report a theoretical equation of state (EOS) table for boron across a wide range of temperatures (5.1 10 4 {5.2 10 8 K) and densities (0.25{49 g/cm 3 ), and experimental shock Hugoniot data at unprecedented high pressures (5608 118 GPa). The calculations are performed with first-principles methods combining path integral Monte Carlo (PIMC) at high temperatures and density functional theory molecular dynamics (DFT-MD) methods at lower temperatures. PIMC and DFT-MD cross-validate each other by providing coherent EOS (difference <1.5 Hartree/boron in energy and <5% in pressure) at 5.1 10 5 K. The Hugoniot measurement is conducted at the National Ignition Facility using a planar shock platform. The pressure-density relation found in our shock experiment is on top of the shock Hugoniot profile predicted with our first-principles EOS and a semi-empirical EOS table (LEOS 50). We investigate the self diffusivity and the effect of thermal and pressure-driven ionization on the EOS and shock compression behavior in high pressure and temperature conditions. We also study the sensitivity of a polar direct-drive exploding pusher platform to pressure variations based on applying pressure multipliers to LEOS 50 and by utilizing a new EOS model based on our ab initio simulations via 1D radiation-hydrodynamic calculations. The results are valuable for future theoretical and experimental studies and engineering design in high energy density research.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2019

Atom-in-jellium equations of state in the high-energy-density regime

Recent path-integral Monte Carlo and quantum molecular dynamics simulations have shown that computationally efficient average-atom models can predict thermodynamic states in warm dense matter to within a few percent. One such atom-in-jellium model has typically been used to predict the electron-thermal behavior only, although it was previously developed to predict the entire equation of state (EOS). In this work, we report completely atom-in-jellium EOS calculations for Be, Al, Si, Fe, and Mo, as elements representative of a range of atomic number and low-pressure electronic structure. Comparing the more recent method of pseudoatom molecular dynamics, atom-in-jellium results were similar: sometimes less accurate, sometimes more. All these techniques exhibited pronounced effects of electronic shell structure in the shock Hugoniot which are not captured by Thomas-Fermi based EOS. These results demonstrate the value of a hierarchical approach to EOS construction, using average-atom techniques with shell structure to populate a wide-range EOS surface efficiently, complemented by more rigorous three-dimensional multiatom calculations to validate and adjust the EOS.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

X-ray diffraction of solid tin to 1.2 TPa

In this study, we report direct in situ measurements of the crystal structure of tin between 0.12 and 1.2 TPa, the highest stress at which a crystal structure has ever been observed. Using angle-dispersive powder x-ray diffraction, we find that dynamically compressed Sn transforms to the body-centered-cubic (bcc) structure previously identified by ambient-temperature quasistatic-compression studies and by zero-kelvin density-functional theory predictions between 0.06 and 0.16 TPa. However, we observe no evidence for the hexagonal close-packed (hcp) phase found by those studies to be stable above 0.16 TPa. Instead, our results are consistent with bcc up to 1.2 TPa. We conjecture that at high temperature bcc is stabilized relative to hcp due to differences in vibrational free energy.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Compression Freezing Kinetics of Water to Ice VII

Time-resolved x-ray diffraction (XRD) of compressed liquid water shows transformation to ice VII in 6 nsec, revealing crystallization rather than amorphous solidification during compression freezing. Application of classical nucleation theory indicates heterogeneous nucleation and one-dimensional (e.g., needlelike) growth. In conclusion, these first XRD data demonstrate rapid growth kinetics of ice VII with implications for fundamental physics of diffusion-mediated crystallization and thermodynamic modeling of collision or impact events on ice-rich planetary bodies.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Measurement of Body-Centered-Cubic Aluminum at 475 GPa [Observation of Body-Centered-Cubic Aluminum at 475 GPa]

Nanosecond in situ x-ray diffraction and simultaneous velocimetry measurements were used to determine the crystal structure and pressure, respectively, of ramp compressed aluminum at stress states between 111 and 475 GPa. The solid-solid Al phase transformations, fcc-hcp and hcp-bcc, are observed at 216 ± 9 GPa and 321 ± 12 GPa, respectively, with the bcc phase persisting to 475 GPa. Here, this is the first in situ observation of the high-pressure bcc phase of Al. High-pressure texture of the hcp and bcc phases suggests close-packed or nearly close-packed lattice planes remain parallel through both transformations.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Femtosecond X-Ray Diffraction Studies of the Reversal of the Microstructural Effects of Plastic Deformation during Shock Release of Tantalum

Here, we have used femtosecond x-ray diffraction to study laser-shocked fiber-textured polycrystalline tantalum targets as the 37–253 GPa shock waves break out from the free surface. We extract the time and depth-dependent strain profiles within the Ta target as the rarefaction wave travels back into the bulk of the sample. In agreement with molecular dynamics simulations, the lattice rotation and the twins that are formed under shock compression are observed to be almost fully eliminated by the rarefaction process.

36 MATERIALS SCIENCE↗
DOE OSTI2019

First-Principles Prediction of Potentials and Space-Charge Layers in All-Solid-State Batteries

As all-solid-state batteries (SSBs) develop as an alternative to traditional cells, a thorough theoretical understanding of driving forces behind battery operation is needed. We present a fully first-principles-informed model of potential profiles in SSBs and apply the model to the Li/LiPON/Li x CoO 2 system. The model predicts interfacial potential drops driven by both electron transfer and Li + space-charge layers that vary with the SSB’s state of charge. Furthermore, the results suggest a lower electronic ionization potential in the solid electrolyte favors Li + transport, leading to higher discharge power.

25 ENERGY STORAGE↗
DOE OSTI2019

Extreme Hardening of Pb at High Pressure and Strain Rate

We study the high-pressure strength of Pb and Pb-4wt%Sb at the National Ignition Facility. We measure Rayleigh-Taylor growth of preformed ripples ramp compressed to ~400 GPa peak pressure, among the highest-pressure strength measurements ever reported on any platform. We find agreement with 2D simulations using the Improved Steinberg-Guinan strength model for body-centered-cubic Pb; the Pb-4wt%Sb alloy behaves similarly within the error bars. Here, the combination of high-rate, pressure-induced hardening and polymorphism yield an average inferred flow stress of ~3.8 GPa at high pressure, a ~250-fold increase, changing Pb from soft to extremely strong.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Nonisentropic Release of a Shocked Solid

Here, we introduce molecular dynamics simulations of shock and release in micron-scale tantalum crystals that exhibit postbreakout temperatures far exceeding those expected under the standard assumption of isentropic release. We illustrate via an energy-budget analysis that this is due to plastic-work heating from material strength that largely counters thermoelastic cooling. The simulations are corroborated by experiments where the release temperatures of laser-shocked tantalum foils are deduced from their thermal strains via in situ x-ray diffraction and are found to be close to those behind the shock.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Proton Compton Scattering from Linearly Polarized Gamma Rays

In this work, differential cross sections for Compton scattering from the proton have been measured at scattering angles of 55°, 90°, and 125° in the laboratory frame using quasimonoenergetic linearly (circularly) polarized photon beams with a weighted mean energy value of 83.4 MeV (81.3 MeV). These measurements were performed at the High Intensity Gamma-Ray Source facility at the Triangle Universities Nuclear Laboratory. The results are compared to previous measurements and are interpreted in the chiral effective field theory framework to extract the electromagnetic dipole polarizabilities of the proton, which gives $α^p_{E1} = 13.8 ± 1.2_{\text{stat}} ± 0.1_{\text{BSR}} ± 0. 3_{\text{theo}} , β^p_{M1} = 0.2 ∓ 1. 2_{\text{stat}} ± 0. 1_{\text{BSR}} ∓ 0. 3_{\text{theo}}$ in units of $10^{–4}$ fm$^3$ .

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

Evidence for Dissociation and Ionization in Shock Compressed Nitrogen to 800 GPa

Triple bonding in the nitrogen molecule (N 2 ) is among the strongest chemical bonds with a dissociation enthalpy of 9.8 eV/molecule. Nitrogen is therefore an excellent test bed for theoretical and numerical methods aimed at understanding how bonding evolves under the influence of the extreme pressures and temperatures of the warm dense matter regime. Here, we report laser-driven shock experiments on fluid molecular nitrogen up to 800 GPa and 4.0 g/cm 3 . Line-imaging velocimetry measurements and impedance matching method with a quartz reference yield shock equation of state data of initially precompressed nitrogen. Comparison with numerical simulations using path integral Monte Carlo and density functional theory molecular dynamics reveals clear signatures of chemical dissociation and the onset of L-shell ionization. Furthermore, combining data along multiple shock Hugoniot curves starting from densities between 0.76 and 1.29 g/cm 3 , our study documents how pressure and density affect these changes in chemical bonding and provides benchmarks for future theoretical developments in this regime, with applications for planetary interior modeling, high energy density science, and inertial confinement fusion research.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Structural, electronic, and polarization properties of YN and LaN

ScN has attracted great attention for its electronic properties and its ability to enhance polarization of AlN; however, its sister compounds, YN and LaN, remain much less studied. Here, we use first-principles calculations to evaluate YN and LaN in their cubic and hexagonal phases. Rocksalt YN and LaN are semiconductors, although we show that LaN differs from ScN and YN in having a direct band gap, which we attribute to its weaker p-p coupling. Both have low electron effective masses. In addition to their rocksalt structures, we evaluate the layered hexagonal and wurtzite phases of YN and LaN. For YN, the wurtzite phase cannot be stabilized, and hexagonal YN is higher in energy than rocksalt YN. In contrast, for LaN, the wurtzite phase is favored, and it is comparable in energy to rocksalt LaN. Wurtzite LaN has a polarization of 0.608 C/m 2 (referenced to the centrosymmetric layered hexagonal phase), and a high piezoelectric coefficient e 33 = 1.78 C/m 2 . Interestingly, we find that the polarization of wurtzite LaN may be reversible; we find a relatively small switching barrier of 0.06 eV per formula unit, offering the potential for its use as a ferroelectric. Since wurtzite LaN is closely lattice matched to InP, we investigate a heterostructure between (0001) wurtzite LaN and (111) zinc-blende InP, and find the polarization discontinuity would yield a bound charge of 1.3 × 10 14 e/cm 2 , offering the potential for novel electronic applications such as tunnel junctions. Furthermore, our results compare and contrast ScN, YN, and LaN, and highlight the potential of these materials for adoption in electronic and ferroelectric devices.

36 MATERIALS SCIENCE↗