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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 613 records · Page 34
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Relativistic mean-field theories for neutron-star physics based on chiral effective field theory

We describe and implement a procedure for determining the couplings of a relativistic mean-field theory (RMFT) that is optimized for application to neutron star phenomenology. In the standard RMFT approach, the couplings are constrained by comparing the theory's predictions for symmetric matter at saturation density with measured nuclear properties. The theory is then applied to neutron stars which consist of neutron-rich matter at densities ranging up to several times saturation density, which allows for additional astrophysical constraints. In our approach, rather than using the RMFT to extrapolate from symmetric to neutron-rich matter and from finite-sized nuclei to uniform matter, we fit the RMFT to properties of uniform pure neutron matter obtained from chiral effective field theory. Chiral effective field theory incorporates the experimental data for nuclei in the framework of a controlled expansion for nuclear forces valid at nuclear densities and enables us to account for theoretical uncertainties when fitting the RMFT. We construct four simple RMFTs that span the uncertainties provided by chiral effective field theory for neutron matter, and are consistent with current astrophysical constraints on the equation of state. Lastly, our RMFTs can be used to model the properties of neutron-rich matter across the vast range of densities and temperatures encountered in neutron stars and their mergers.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Shock Hugoniot measurements of single-crystal 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) compressed to 83 GPa

We present laser-driven shock Hugoniot measurements of single-crystal (SC) 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) between 15 and 83 GPa, spanning pressures below and well above the Chapman–Jouguet pressure of ~28 GPa for TATB formulations (TATB grains mixed with plastic binders at 5–10 wt. %). The new SC data are generally ~3% more compressible than previously published data on neat and formulated TATB measured in gas-gun and explosive-driven experiments. An exception is at compressions in the density of ~1.5 (~30–40 GPa), where our new SC data exhibit significantly lower pressures than previous results on overdriven TATB formulations, suggesting that our SC samples remain largely unreacted below 35 GPa over the short nanosecond-time scales inherent to our laser-driven experiments. We report these novel equation-of-state measurements are a critical step toward understanding TATB in its most fundamental form and improving predictive modeling of TATB-based explosives.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Ethane and methane at high pressures: Structure and stability

We have performed a combined experimental and theoretical study of ethane and methane at high pressures of up to 120 GPa at 300 K using x-ray diffraction and Raman spectroscopies and the USPEX ab initio evolutionary structural search algorithm, respectively. For ethane, we have determined the crystallization point, for room temperature, at 2.7 GPa and also the low pressure crystal structure (phase A). This crystal structure is orientationally disordered (plastic phase) and deviates from the known crystal structures for ethane at low temperatures. Moreover, a pressure induced phase transition has been identified, for the first time, at 13.6 GPa to a monoclinic phase B, the structure of which is solved based on good agreement with the experimental results and theoretical predictions. For methane, our x-ray diffraction measurements are in agreement with the previously reported high-pressure structures and equation of state (EOS). Finally, we have determined the EOSs of ethane and methane, which provides a solid basis for the discussion of their relative stability at high pressures.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

The behavior of methane–water mixtures under elevated pressures from simulations using many-body potentials

Non-polarizable empirical potentials have been proven to be incapable of capturing the mixing of methane–water mixtures at elevated pressures. Although density functional theory-based ab initio simulations may circumvent this discrepancy, they are limited in terms of the relevant time and length scales associated with mixing phenomena. Here, we show that the many-body MB-nrg potential, designed to reproduce methane–water interactions with coupled cluster accuracy, successfully captures this phenomenon up to 3 GPa and 500 K with varying methane concentrations. Two-phase simulations and long time scales that are required to fully capture the mixing, affordable due to the speed and accuracy of the MBX software, are assessed. Constructing the methane–water equation of state across the phase diagram shows that the stable mixtures are denser than the sum of their parts at a given pressure and temperature. As a result, we find that many-body polarization plays a central role, enhancing the induced dipole moments of methane by 0.20 D during mixing under pressure. Overall, the mixed system adopts a denser state, which involves a significant enthalpic driving force as elucidated by a systematic many-body energy decomposition analysis.

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

How macroscopic limits on neutron-star baryon loss yield microscopic limits on non-standard-model baryon decay

We investigate how our baryon-loss limits from anomalous binary-pulsar period lengthening can be interpreted microscopically to yield specific constraints on the particle physics of baryon number violation within a neutron star. We focus on the possibility of anomalous baryon disappearance via dark baryon processes and on scenarios in which the produced dark-sector particles do not survive to influence the response of the star to baryon-number-violating effects. We flesh out the conditions for which this may occur, as well as other key assumptions. We then turn to the analysis of particle processes in the dense nuclear medium found at the core of a neutron star, employing the techniques of relativistic mean-field theory. Using our study of in-medium effects and limits on macroscopic baryon number violation, we extract limits on in-vacuum baryon-number-violating processes, and we determine them for various equations of state. We conclude by noting the implications of our results for models of dark-sector-enabled baryogenesis. Published by the American Physical Society 2024

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

Mirror neutron stars

The fundamental nature of dark matter is entirely unknown. A compelling candidate is twin Higgs mirror matter, invisible hidden-sector cousins of the Standard Model particles and forces. This predicts mirror neutron stars made entirely of mirror nuclear matter. Here we find their structure using realistic equations of state, robustly modified based on first-principle quantum chromodynamic calculations, for the first time. This allows us to predict their gravitational wave signals, demonstrating an impressive discovery potential and ability to probe dark sectors connected to the hierarchy problem.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Direct Monte Carlo Simulations of Chemical Equilibrium Composition of Molecular Fluid Mixtures Under Shock Conditions

A new Monte Carlo simulation method is implemented which holds the number and kind of atoms constant rather than the number and kind of molecules for a molecular fluid mixture. Chemical reactions are allowed as a correlated move of atoms such as an interchange of atoms between molecules. Equilibrium chemical composition is determined as an average over the simulation along with equation of state quantities. Results are presented for N 2 + O 2 → 2NO at 30GPa and 3000K. The equilibrium composition is shown to be sensitive to the potentials between unlike species.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Spall strength of additively repaired 304L stainless steel

Additive manufacturing has the potential to repair damaged parts, but the performance of additive materials under high strain rate loading is still uncertain—especially with the added complexity of an interface with an existing wrought material. In this work, 304L stainless steel samples were intentionally damaged and then repaired with wire-fed laser additive manufacturing. The samples were subjected to shock loading to generate incipient spall. Velocimetry and post-mortem metallography results show that when the additive repair process parameters are optimized to reduce porosity and match the equation of state of the original material, the influence of the repair region on the shock propagation is negligible. In conclusion, the free-surface velocity profile and internal damage morphology of the repaired sample are shown to be practically identical to the pristine material.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Nanolamellar phase transition in an additively manufactured eutectic high-entropy alloy under high pressures

Much is unknown about how phase transitions link to micro-/nano-structures in high-entropy systems, especially under extreme pressure and temperature conditions. This work studies the evolution of dual-phase nanolamellar eutectic high-entropy alloy phases of AlCoCrFeNi 2.1 generated by laser powder-bed fusion (L-PBF) for pressures up to 42 GPa. We compare quasi-hydrostatic high pressure synchrotron x-ray diffraction studies on L-PBF printed cylindrical samples up to 5.5 GPa (large-volume Paris–Edinburgh cell) to those carried out on an L-PBF printed foil in a diamond anvil cell where the pressure reached 42 GPa. Our results show that the initially alternating face-centered cubic (FCC) and body-centered cubic (BCC) nanolamellar structure of AlCoCrFeNi 2.1 transformed into single-phase FCC nanolamellae under high pressure with BCC–FCC phase transformation completion at 21 ± 3 GPa. Our results indicate a diffusionless BCC–FCC transformation in this additively manufactured far-from-equilibrium microstructure and demonstrate that the FCC phase is stable up to very high pressures. The measured equation of state for the FCC phase of AlCoCrFeNi 2.1 is presented up to 42 GPa and shows excellent agreement between the data obtained in large-volume press and diamond anvil cell experiments.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Nonequilibrium information entropy approach to ternary fission of actinides

Ternary fission of actinides probes the state of the nucleus at scission. Light clusters are produced in space and time very close to the scission point. Within the nonequilibrium statistical operator method, a generalized Gibbs distribution is constructed from the information given by the observed yields of isotopes. Using this relevant statistical operator, yields are calculated taking excited states and continuum correlations into account, in accordance with the virial expansion of the equation of state. Furthermore, clusters with mass number A≤10 are well described using the nonequilibrium generalizations of temperature and chemical potentials. Improving the virial expansion, in-medium effects may become of importance in determining the contribution of weakly bound states and continuum correlations to the intrinsic partition function. Yields of larger clusters, which fail to reach this quasiequilibrium form of the relevant distribution, are described by nucleation kinetics, and a saddle-to-scission relaxation time of about 7000 fm/c is inferred. Light-charged particle emission, described by reaction kinetics and virial expansions, may therefore be regarded as a very important tool to probe the nonequilibrium time evolution of actinide nuclei during fission.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

Calibration and validation of the foundation for a multiphase strength model for tin

In this work, the Common Model of Multi-phase Strength and Equation of State (CMMP) model was applied to tin. Specifically, calibrations of the strength-specific elements of the CMMP foundation were developed with a combination of experiments and theory, and then the model was validated experimentally. The first element of the foundation is a multi-phase analytic treatment of the melt temperature and the shear modulus for the solid phases. These models were parameterized for each phase based on ab initio calculations using the software VASP (Vienna Ab initio Simulations Package) based on density functional theory. The shear modulus model for the ambient phase was validated with ultrasonic sound speed measurements as a function of pressure and temperature. The second element of the foundation is a viscoplastic strength model for the phase, upon which strength for inaccessible higher-pressure phases can be scaled as necessary. The stress–strain response of tin was measured at strain rates of 10 -3 to 3 x 10 3 s -1 and temperatures ranging from 87 to 373 K. The Preston–Tonks–Wallace (PTW) strength model was fit to that data using Bayesian model calibration. For validation, six forward and two reverse Taylor impact experiments were performed at different velocities to measure large plastic deformation of tin at strain rates up to ⁠10 5 s -1 . The PTW model accurately predicted the deformed shapes of the cylinders, with modest discrepancies attributed to the inability of PTW to capture the effects of twinning and dynamic recrystallization. Some material in the simulations of higher velocity Taylor cylinders reached the melting temperature, thus testing the multiphase model because of the presence of a second phase, the liquid. In simulations using a traditional modeling approach, the abrupt reduction of strength upon melt resulted in poor predictions of the deformed shape and non-physical temperatures. With CMMP, the most deformed material points evolved gradually to a mixed solid–liquid but never a fully liquid state, never fully lost strength, stayed at the melt temperature as the latent heat of fusion was absorbed, and predicted the deformed shape well.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Influence of heavy resonances in SMASH

Recent lattice QCD results, comparing to a hadron resonance gas model, have shown the need for hundreds of particles in hadronic models. These extra particles influence both the equation of state and hadronic interactions within hadron transport models. Here, we introduce the PDG21+ particle list, which contains the most up-to-date database of particles and their properties. We then convert all particles decays into 2 body decays so that they are compatible with SMASH in order to produce a more consistent description of a heavy-ion collision.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

A robust three-parameter reference curve for condensed phase materials

Many isothermal equations of state lead to numerical problems under tension conditions due to negative bulk modulus. We summarize the properties of four existing models and devise a continuous non-piecewise reference curve to address this issue. The final functional form contains three fitting parameters that are directly related to the bulk modulus and its pressure derivative at the reference state and at infinite pressures. We also include bounds that guarantee the monotonicity of its pressure derivative in all volume space. To demonstrate the qualitative features of each isotherm, we conduct calibrations against experimental data for cyclotetramethylene tetranitramine, magnesium oxide, gold, and platinum. Furthermore, pressure residuals and root mean square deviations show that the proposed functional form is capable of adequately fitting the data compared to other three-parameter models.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Comparing temperature convergence of shocked thin films of tin and iron to a bulk temperature source

An outstanding challenge in developing a complete equation of state for materials at elevated pressure and temperature is a robust method of determining the bulk temperature state under dynamic conditions. In metals, the determination of bulk temperature states by optical pyrometry is complicated by the small optical depth and thermal conduction effects. These effects lead to observed temperatures differing by 20% or more from the bulk temperature state. In this work, we show the presence of thermal conduction effects in temperature measurements of tin and iron coatings during dynamic compression experiments. We demonstrate that tin, in contrast to iron, coatings can fail to converge to a bulk temperature source over the time scale of the experiment, requiring the experimenter to modify assumptions, design, or analysis. This work bounds thermal transport at shocked conditions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Direct imaging of shock wave splitting in diamond at Mbar pressure

Understanding the behavior of matter at extreme pressures of the order of a megabar (Mbar) is essential to gain insight into various physical phenomena at macroscales—the formation of planets, young stars, and the cores of super-Earths, and at microscales—damage to ceramic materials and high-pressure plastic transformation and phase transitions in solids. Under dynamic compression of solids up to Mbar pressures, even a solid with high strength exhibits plastic properties, causing the induced shock wave to split in two: an elastic precursor and a plastic shock wave. This phenomenon is described by theoretical models based on indirect measurements of material response. The advent of x-ray free-electron lasers (XFELs) has made it possible to use their ultrashort pulses for direct observations of the propagation of shock waves in solid materials by the method of phase-contrast radiography. However, there is still a lack of comprehensive data for verification of theoretical models of different solids. Here, we present the results of an experiment in which the evolution of the coupled elastic–plastic wave structure in diamond was directly observed and studied with submicrometer spatial resolution, using the unique capabilities of the x-ray free-electron laser (XFEL). The direct measurements allowed, for the first time, the fitting and validation of the 2D failure model for diamond in the range of several Mbar. Our experimental approach opens new possibilities for the direct verification and construction of equations of state of matter in the ultra-high-stress range, which are relevant to solving a variety of problems in high-energy-density physics.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Neutron matter from local chiral effective field theory interactions at large cutoffs

Neutron matter is an important many-body system that provides valuable constraints for the equation of state (EOS) of neutron stars. Neutron-matter calculations employing chiral effective field theory (EFT) interactions have been extensively used for this purpose. Among the various many-body methods, quantum Monte Carlo (QMC) methods stand out due to their nonperturbative nature and the achievable precision. However, QMC methods require local interactions as input, which leads to the appearance of stronger regulator artifacts compared to nonlocal interactions. To circumvent this, we employ large-cutoff interactions derived within chiral EFT (400 MeV ≤ Λ 𝑐 ≤ 700MeV) for studies of pure neutron matter. These interactions have been adjusted to nucleon-nucleon scattering phase shifts, the triton binding energy, as well as the triton 𝛽-decay half-life. We find that regulator artifacts significantly decrease with increasing cutoff, leading to a significant reduction of uncertainties in the neutron-matter EOS. We discuss implications for the symmetry energy and demonstrate how our new calculations lead to a reduction in the theoretical uncertainty of predicted neutron-star radii by up to 30% for low-mass stars.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

Shock initiation of low density polymer bonded explosive LX-14: A study of two morphologies

A series of six shock initiation experiments have been carried out on low density LX-14 powder in order to simulate a shock insult on the heavily damage polymer bonded explosive, LX-14. Two distinct morphologies were studied (tap density molding powder and machined swarf), both at the same density of 0.942 g/cm 3 , or 50.1% theoretical maximum density. The purpose of these experiments was to provide data to help make an assessment of the effects that damage has on the material sensitivity to a planar shock. This was achieved primarily by providing shock sensitivity data in the form of a Pop plot, and also reactants equation of state data, which aids in the determination of input conditions for both the experiments performed in this work and also future experiments of this material type. The experiments were of a cut-back format, consisting of four sample heights on each shot and diagnosed with optical velocimetry. The experiments were carried out at the Technical Area 40 Chamber 9 gas gun facility at the Los Alamos National Laboratory, where the LX-14 targets were subjected to Al 6061 and Oxygen Free High Conductivity copper impactors launched to velocities up to 2.14 km/s. Time corrected reactive growth wave profiles are presented in this paper along with the derivation of the following Hugoniot parameters for this explosive, where the molding powder and machine swarf are represented by the following linear equations, respectively, U s = 1.64 (±0.64)u p + 2.25 (±0.49) and U s = 0.87 (±.0.60)u p + 4.08 (±0.49). The results show that the steady increase in shock sensitivity with increasing void fraction reaches an inflection point beyond which the shock sensitivity begins to decease. This inflection point lies between 65% and 50% of the theoretical maximum density of the LX-14. In both cases, the damaged LX-14 was not as sensitive as expected, with a relative shock sensitivity of the molding powder being less than the pressed LX-14, and the machined swarf having a shock sensitivity that is comparable to pressed LX-14.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Synthesis and Ultrahigh Pressure Compression of High-Entropy Boride (Hf0.2Mo0.2Nb0.2Ta0.2Zr0.2)B2 to 220 GPa

The high-entropy boride (Hf0.2Mo0.2Nb0.2Ta0.2Zr0.2)B2 material was synthesized under high-pressures and high-temperatures in a large-volume Paris-Edinburgh (PE) press from a ball-milled powder mix of HfO2, MoO3, Nb2O5, Ta2O5, ZrO2, carbon black, and boron carbide. The transformation process was monitored in situ by energy-dispersive x-ray diffraction with conversion starting at 1100 °C and completed by 2000 °C with the formation of a single hexagonal AlB2-type phase. The synthesized sample was recovered, powdered, and mixed with platinum pressure marker and studied under high pressure by angle-dispersive x-ray diffraction in a diamond anvil cell. The hexagonal AlB2-type phase of (Hf0.2Mo0.2Nb0.2Ta0.2Zr0.2)B2 was found to be stable up to the highest pressure of 220 GPa reached in this study (volume compression V/V0 = 0.70). The third order Birch-Murnaghan equation of state fit to the high-pressure data up to 220 GPa results in an ambient pressure unit cell volume V0=28.16±0.04 Å3, bulk modulusKo = 407 ± 6 GPa, pressure derivative of bulk-modulus K0′ = 2.73 ± 0.045 GPa. Our study indicates that this high-entropy boride (Hf0.2Mo0.2Nb0.2Ta0.2Zr0.2)B2 material is stable to ultrahigh pressures and temperatures and exhibit high bulk modulus similar to other incompressible transition metal borides like ReB2 and Os2B3.

36 MATERIALS SCIENCE↗