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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 523 records · Page 29
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Capturing many-body correlation effects with quantum and classical computing

Theoretical descriptions of excited states of molecular systems in high-energy regimes are crucial for supporting and driving many experimental efforts at light source facilities. However, capturing their complicated correlation effects requires formalisms that provide a hierarchical infrastructure of approximations. These approximations lead to an increased overhead in classical computing methods and, therefore, decisions regarding the ranking of approximations and the quality of results must be made on purely numerical grounds. The emergence of quantum computing methods has the potential to change this situation. Here, in this study, we demonstrate the efficiency of the quantum phase estimator (QPE) in identifying core-level states relevant to x-ray photoelectron spectroscopy. We compare and validate the QPE predictions with exact diagonalization and real-time equation-of-motion coupled-cluster formulations, which are some of the most accurate methods for states dominated by collective correlation effects.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2022

Binary neutron star mergers as a probe of quark-hadron crossover equations of state

It is anticipated that the gravitational radiation detected in future gravitational wave (GW) detectors from binary neutron star (NS) mergers can probe the high-density equation of state (EOS). In this work, we perform the first simulations of binary NS mergers which adopt various parametrizations of the quark-hadron crossover (QHC) EOS. These are constructed from combinations of a hadronic EOS ($n_b$<2 $n_0$) and a quark-matter EOS ($n_b$>5 $n_0$), where $n_b$ and $n_0$ are the baryon number density and the nuclear saturation density, respectively. At the crossover densities (2 $n_0$ < $n_b$ < 5 $n_0$) the QHC EOSs continuously soften, while remaining stiffer than hadronic and first-order phase transition EOSs, achieving the stiffness of strongly correlated quark matter. This enhanced stiffness leads to significantly longer lifetimes of the postmerger NS than that for a pure hadronic EOS. We find a dual nature of these EOSs such that their maximum chirp GW frequencies $f_{\text{max}}$ fall into the category of a soft EOS while the dominant peak frequencies ($f_{\text{peak}}$) of the postmerger stage fall in between that of a soft and stiff hadronic EOS. An observation of this kind of dual nature in the characteristic GW frequencies will provide crucial evidence for the existence of strongly interacting quark matter at the crossover densities for QCD.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Energy gain by laser-accelerated electrons in a strong magnetic field

This paper deals with electron acceleration by a laser pulse in a plasma with a static uniform magnetic field B * . The laser pulse propagates perpendicular to the magnetic field lines with the polarization chosen such that (E laser · B * ) = 0. The focus of the work is on the electrons with an appreciable initial transverse momentum that are unable to gain significant energy from the laser in the absence of the magnetic field due to strong dephasing. It is shown that the magnetic field can initiate an energy increase by rotating such an electron, so that its momentum becomes directed forward. The energy gain continues well beyond this turning point where the dephasing drops to a very small value. In contrast to the case of purely vacuum acceleration, the electron experiences a rapid energy increases with the analytically derived maximum energy gain dependent on the strength of the magnetic field and the phase velocity of the wave. The energy enhancement by the magnetic field can be useful at high laser amplitudes, a 0 » 1, where the acceleration similar to that in the vacuum is unable to produce energetic electrons over just tens of microns. A strong magnetic field helps leverage an increase in a0 without a significant increase in the interaction length.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Nature of Symmetry Breaking at the Excitonic Insulator Transition: Ta 2 NiSe 5

Ta 2 NiSe 5 is one of the most promising materials for hosting an excitonic insulator ground state. While a number of experimental observations have been interpreted in this way, the precise nature of the symmetry breaking occurring in Ta 2 NiSe 5 , the electronic order parameter, and a realistic microscopic description of the transition mechanism are, however, missing. By a symmetry analysis based on first-principles calculations, we uncover the discrete lattice symmetries which are broken at the transition. We identify a purely electronic order parameter of excitonic nature that breaks these discrete crystal symmetries and contributes to the experimentally observed lattice distortion from an orthorombic to a monoclinic phase. Our results provide a theoretical framework to understand and analyze the excitonic transition in Ta 2 NiSe 5 and settle the fundamental questions about symmetry breaking governing the spontaneous formation of excitonic insulating phases in solid-state materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Phase-stabilized 2D/3D hetero-bilayers via lattice matching for efficient and stable inverted solar cells

2D-on-3D (2D/3D) perovskite heterostructures with engineered energy landscapes offer the potential to realize efficient and stable inverted solar cells. However, managing the energy landscape using 2D perovskites with thicker inorganic layers n > 1 necessitates the usage of the chemically unstable methylammonium MA + . Here, we synthesized formamidinium (FA)-rich and pure-FA n = 3 Ruddlesden-Popper (RPP) and Dion-Jacobson perovskite (DJP) single crystals by identifying ligands with suitably lattice-matched organic and inorganic components of the 2D lattice. These crystals were translated onto 3D perovskites as capping layers, forming 2D/3D hetero-bilayers (HBs). Degradation studies revealed that HBs with butylammonium-based RPPs as capping layers rapidly phase segregate into non-perovskites under combined extrinsic stressors, compromising the underlying 3D layer, whereas FA-rich DJPs based on 3-aminomethylpiperidine retain their phase stability. The DJP HBs also possess a favorable energy landscape and electron transport at the 2D/3D interface, enabling inverted solar cells with a champion PCE of 25.33% and remarkable stability.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2021

Fractional chiral hinge insulator

We propose and study a wave function describing an interacting three-dimensional fractional chiral hinge insulator (FCHI) constructed by Gutzwiller projection of two noninteracting second-order topological insulators with chiral hinge modes at half filling. We use large-scale variational Monte Carlo computations to characterize the model states via the entanglement entropy and charge-spin fluctuations. We show that the FCHI possesses fractional chiral hinge modes characterized by a central charge c = 1 and Luttinger parameter K = 1/2, like the edge modes of a Laughlin 1/2 state. The bulk and surface topology is characterized by the topological entanglement entropy (TEE) correction to the area law. While our computations indicate a vanishing bulk TEE, we show that the gapped surfaces host an unconventional two-dimensional topological phase. In a clear departure from the physics of a Laughlin 1/2 state, we find a TEE per surface compatible with (ln √2 )/2, half that of a Laughlin 1/2 state. This value cannot be obtained from topological quantum field theory for purely two-dimensional systems. For the sake of completeness, we also investigate the topological degeneracy.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Compositional and phase dependence of elastic modulus of crystalline and amorphous Hf 1- x Zr x O 2 thin films

The elastic moduli of amorphous and crystalline atomic layer-deposited Hf 1-x Zr x O 2 (HZO, x = 0, 0.31, 0.46, 0.79, 1) films prepared with TaN electrodes on silicon substrates were investigated using picosecond acoustic measurements. The moduli of the amorphous films were observed to increase between 211 ± 6 GPa for pure HfO 2 and 302 ± 9 GPa for pure ZrO 2 . In the crystalline films, it was found that the moduli increased upon increasing the zirconium composition from 248 ± 6 GPa for monoclinic HfO 2 to 267 ± 9 GPa for tetragonal ZrO 2 . Positive deviations from this increase were observed for the Hf 0.69 Zr 0.31 O 2 and Hf 0.54 Zr 0.46 O 2 compositions, which were measured to have moduli of 264 ± 8 GPa and 274 ± 8 GPa, respectively. These two compositions contained the largest fractions of the ferroelectric orthorhombic phase, as assessed from polarization and diffraction data. The biaxial stress states of the crystalline films were characterized through sin 2 (ψ) x-ray diffraction analysis. The in-plane stresses were all found to be tensile and observed to increase with the increasing zirconium composition, between 2.54 ± 0.6 GPa for pure HfO 2 and 5.22 ± 0.5 GPa for pure ZrO 2 . The stresses are consistent with large thermal expansion mismatches between the HZO films and silicon substrates. Furthermore, these results demonstrate a device-scale means to quantify biaxial stress for investigation on its effect on the ferroelectric properties of hafnia-based materials.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Identification of crystal plasticity model parameters by multi-objective optimization integrating microstructural evolution and mechanical data

Crystal plasticity models evolve a polycrystalline yield surface using meso-scale descriptions of deformation mechanisms. The activation of deformation mechanisms is governed by crystallography and a set of model parameters, which are typically calibrated through the fitting of mechanical data such as stress–strain curves and elastic lattice strains. Microstructural data such as phase fractions and texture evolution are used for verifying crystal plasticity parameters. In this study, we use a multi-objective genetic algorithm to identify hardening parameters from flow stress curves with an option to incorporate texture into the optimization approach. Robust, generalized objective functions are developed and used to identify sets of parameters pertaining to dislocation density-based hardening laws in visco-plastic and elasto-plastic self-consistent (VPSC and EPSC) homogenization models. First, the parameters are identified for pure Nb directly from texture using an objective function based on generalized spherical harmonics. Since texture evolution is driven by the relative contribution of active slip systems, the parameters governing the evolution of slip resistance ratios can be recovered from fitting discrete textures at a series of strains. Next, a comprehensive set of load reversal data for dual phase (DP) 780 steel is used to fit a hardening law and a back-stress law in EPSC. Finally, parameters pertaining to a complex hardening law for the evolution of slip and twinning in pure α-Ti are identified. Remarkably, using texture as an objective in combination with stress–strain objectives constrains the model of Ti to fully reproduce not only stress–strain and texture evolution but also hierarchical twinning measurements as a function of initial grain size and texture. Furthermore, given an appropriate model fit to representative experimental texture evolution, underlying twin volume fractions contributing to texture evolution can be predicted.

42 ENGINEERING↗
DOE OSTI2023

Effect of the filler morphology on the crystallization behavior and dielectric properties of the polyvinylidene fluoride‐based composite

Abstract Ceramic/polymer composites can be chemically stable, mechanically strong, and flexible, which make them candidates for electric devices, such as pressure or temperature sensors, energy storage or harvesting devices, actuators, and so forth. Depending on the application, various electrical properties are of importance. Polymers usually have low dielectric permittivity, but increased dielectric permittivity can be achieved by the addition of the ceramic fillers with high dielectric constant. With the aim to enhance dielectric properties of the composite without loss of flexibility, 5 wt% of BaTiO 3 ‐Fe 2 O 3 powder was added into a polyvinylidene fluoride matrix. The powder was prepared by different synthesis conditions to produce core/shell structures. The effect of the phase composition and morphology of the BaTiO 3 ‐Fe 2 O 3 core/shell filler on the structure and lattice dynamics of the polymer composites was investigated. Based on the results of the thermal analysis, various parameters of ceramic/polymer composites were determined. Differences in the phase composition and morphology of the filler have an influence on the formation of various polyvinylidene fluoride allomorphs and the degree of crystallinity. Furthermore, the dielectric performances of pure polyvinylidene fluoride and the polymer/ceramic composites were measured.

Polymer Science↗
DOE OSTI2023

Revisiting the SGTE lattice stability of bcc aluminum

The CALPHAD framework rests on the ability to assign well-defined free energies to all phases, including mechanically unstable ones. Given the experimental difficulties associated with the latter, researchers have turned to computational methods to obtain a theoretically justified definition of the free energy of mechanically unstable phases. Recently, a method called “inflection detection” has been shown to yield free energies that are broadly consistent with the current SGTE (Scientific Group Thermodata Europe) standard for pure elements, which were obtained through an extrapolation of stable solid solutions free energies towards unstable end members. Despite this general agreement, apparent failures for a few elements stand out, notably for the bcc–fcc enthalpy difference for the common element Al. Furthermore we revisit the definition of the bcc Al enthalpy and show that a careful CALPHAD-based analysis of enthalpy trends in five different mechanically stable binary solid solutions in fact does agree very well with the inflection-detection approach.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Harvesting krypton isotopes from the off-gas of an irradiated water target to generate 76Br and 77Br

Abstract A flowing-water target was irradiated with a 150 MeV/nucleon beam of 78 Kr at the National Superconducting Cyclotron Laboratory to produce 77 Kr and 76 Kr. Real-time gamma-imaging measurements revealed the mass transport of the krypton radioisotopes through the target-water processing, or “isotope harvesting”, system. The production rates were determined to be 2.7(1) × 10 –4 nuclei of 76 Kr and 1.18(6) × 10 –2 nuclei of 77 Kr formed per incident 78 Kr ion. Utilizing an off-gas processing line as part of the isotope harvesting system, a total of 7.2(1) MBq of 76 Kr and 19.1(6) MBq of 77 Kr were collected in cold traps. Through the decay, the daughter radionuclides 76 Br and 77 Br were generated and removed from the traps with an average efficiency of 77 ± 12%. Due to the differences in half-lives of 76 Kr and 77 Kr, it was possible to isolate a pure sample of 76 Br with 99.9% radionuclidic purity. The successful collection of krypton radioisotopes to generate 76 Br and 77 Br demonstrates the feasibility of gas-phase isotope harvesting from irradiated accelerator cooling-water. Larger-scale collections are planned for collecting by-product radionuclides from the Facility for Rare Isotope Beams.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
DOE OSTI2024

Leading order track functions in a hot and dense QGP

We study the modifications to the fragmentation pattern of partons into charged particles in the presence of a hot and dense quark gluon plasma. To this end, we analyze the perturbative renormalization group equations of the track functions, which describe the energy fraction carried by charged hadrons. Focusing on pure Yang-Mills theory, we compute the lowest-order moments of the medium-modified track functions, which are found to be sensitive to the reduced phase space for emissions in the medium and to energy loss. We use the extracted moments to calculate the energy energy correlator (EEC) on tracks in the collinear limit. The EEC on medium-evolved tracks does not differ qualitatively from the EEC on vacuum tracks despite being sensitive to the color decoherence transition and suppressing the distribution due to quenching, as seen in other jet observables. Published by the American Physical Society 2024

Barata, João (ORCID:0000000342864555)↗
DOE OSTI2020

Phase field simulation of anode microstructure evolution of solid oxide fuel cell through Ni(OH) 2 diffusion

Microstructure evolution in a solid oxide fuel cell anode is strongly affected by operating condition. The detailed mesoscale evolution mechanism under operating condition is still under debate. Here we develop a phase-field model to simulate microstructure evolution through formation and diffusion of gaseous Ni(OH)2. We studied the coarsening kinetics and redistribution of Ni under different steam distributions and compare it to that under pure hydrogen condition. Overall, the results suggest that although the presence of a steady gradient of steam leads to redistribution of Ni, Ni(OH) 2 formation and diffusion do not significantly change the Ni coarsening rate under strictly humid conditions, contrary to commonly reported hypotheses. It is concluded that competing mechanisms other than Ni(OH) 2 diffusion must be responsible for the experimentally observed Ni redistribution and enhanced coarsening under humid conditions.

25 ENERGY STORAGE↗
DOE OSTI2024

MaterialsMap: A CALPHAD-based tool to design composition pathways through feasibility map for desired dissimilar materials, demonstrated with resistance spot welding joining of Ag-Al-Cu

Assembly of dissimilar metals can be achieved by different methods, for example, casting, welding, and additive manufacturing (AM). However, undesired phases formed in liquid-phase assembling processes due to solute segregation during solidification diminish mechanical and other properties of the processed parts. In the present work, an open-source software named MaterialsMap, has been developed based on the CALculation of Phase Diagrams (CALPHAD) approach. The primary objective of MaterialsMap is to facilitate the design of an optimal composition pathway for assembling dissimilar alloys with liquid-phases based on the formation of desired and undesired phases along the pathway. In MaterialsMap, equilibrium thermodynamic calculations are used to predict equilibrium phases formed at slow cooling rate, while Scheil-Gulliver simulations are employed to predict non-equilibrium phases formed during rapid cooling. Additionally, by combining these two simulations, MaterialsMap offers a thorough guide for understanding phase formation in various manufacturing processes, assisting users in making informed decisions during material selection and production. As a demonstration of this approach, a compositional pathway was designed from pure Al to pure Cu through Ag using MaterialsMap. The design was experimentally verified using resistance spot welding (RSW).

36 MATERIALS SCIENCE↗
DOE OSTI2025

High-throughput synthesis of high-entropy alloys via parallelized electric field assisted sintering

Materials discovery and design is an expensive and time-consuming process, though necessary to advance many engineering fields. In this work, a novel tooling design is utilized in conjunction with electric field assisted sintering (EFAS) to effectively create a new high-throughput synthesis technique: parallelized EFAS. Through this technique, a wide range of material compositions and geometries can be synthesized in parallel as isolated samples or as part of contiguous arrays. Multiple tooling designs are explored to examine both the flexibility and limitations of the technique. A series of increasing complex alloys is produced simultaneously using in situ alloying, beginning with pure Ni and adding equimolar constituents up to the septenary high-entropy alloy AlCoCrCuFeMnNi. Microstructural characterization reveals each sample is effectively fully dense and chemically homogenous while exhibiting phases in agreement with CALPHAD predictions. Scalability of parallelized EFAS is then experimentally demonstrated and the implications for materials discovery and automation are discussed.

36 - MATERIALS SCIENCE↗
DOE OSTI2022

Spectrally filtered ps–ns emission dynamics of atmospheric-pressure nanosecond pulsed plasmas

The temporal dynamics of atmospheric-pressure nanosecond pulsed plasma discharges in a pin-to-pin electrode configuration are studied using streak-camera line imaging of the interelectrode gap with a time resolution as short as ~25 ps. Discharge emission initiates homogeneously throughout the interelectrode gap with no detectable streamer propagation and then temporally decays in two distinct phases. Plasma emission bands attributed to various electronic transitions are tracked for single discharges in air and N 2 . Spectral filtering of the excited molecular states reveals that the N 2 (C–B) and N 2 (B–A) emission bands evolve in distinct early and late phases, respectively, with a time separation of ~15–20 ns. Furthermore, significant differences in the temporal dynamics of plasma discharges in air and N2 are observed. High levels of excited-state atomic oxygen and NO appear after the initial decay of the N 2 (C) state and coincide primarily with the latter phases of plasma evolution in air environments. From temporal traces of discharge emission, the formation and relaxation timescales of the electronically excited states of N 2 are quantified in pure N2 and air environments with sub-nanosecond resolution. The streak-OES (optical emission spectroscopy) technique enables quantitative time-resolved studies of key chemical species for model validation in ultra-short-pulsed plasmas.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Low-energy physics of isotropic spin-1 chains in the critical and Haldane phases

Using a matrix product state algorithm with infinite boundary conditions, we compute high-resolution dynamic spin and quadrupolar structure factors in the thermodynamic limit to explore the low-energy excitations of isotropic bilinear-biquadratic spin-1 chains. Haldane mapped the spin-1 Heisenberg antiferromagnet to a continuum field theory, the nonlinear sigma model (NLσM). In this work, we find that the NLσM fails to capture the influence of the biquadratic term and provides only an unsatisfactory description of the Haldane phase physics. But several features in the Haldane phase can be explained by noninteracting multimagnon states. The physics at the Uimin-Lai-Sutherland point is characterized by multisoliton continua. Moving into the extended critical phase, we find that these excitation continua contract, which we explain using a field-theoretic description. New excitations emerge at higher energies and, in the vicinity of the purely biquadratic point, they show simple cosine dispersions. Using block fidelities, we identify them as elementary one-particle excitations and relate them to the integrable Temperley-Lieb chain.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Effects of polarization-reversed EMIC waves on the ring current dynamics

Electromagnetic ion cyclotron (EMIC) waves are widely believed to play an important role in influencing the radiation belt and ring current dynamics. Most studies have investigated the effects or characteristics of EMIC waves by assuming their left-handed polarization. However, recent studies have found that the reversal of polarization, which occurs at higher latitudes along the wave propagation path, can change the wave-induced pitch angle diffusion coefficients. Whether such a polarization reversal can influence the global ring current dynamics remains unknown. In this study, we investigate the ring current dynamics and proton precipitation loss in association with polarization-reversed EMIC waves by using the ring current–atmosphere interactions model (RAM). The results indicate that the polarization reversal of H-band EMIC waves can truly decrease the scattering rates of protons of 10 to 50 keV or >100 keV in comparison with the scenario in which the EMIC waves are considered purely left-handed polarized. Additionally, the global ring current intensity and proton precipitation may be slightly affected by the polarization reversal, especially during prestorm time and the recovery phase, but the effects are not large during the main phase. This is probably because the H-band EMIC waves contribute to the proton scattering loss primarily at E < 10 keV, an energy range that is not strongly affected by the polarization reversal.

79 ASTRONOMY AND ASTROPHYSICS↗