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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 OSTI2020

Fermi surface studies of the low-temperature structure of sodium

Sodium is the most abundant alkali-metal element and has one of the simplest electronic structures of any metal. At ambient conditions, sodium forms a body-centered-cubic lattice. However, during cooling, it undergoes a partial martensitic phase transition to a complex mixture of rhombohedral polytypes commencing from 36 K. Although the Fermi surface (FS) of bcc sodium has been extensively studied, not much attention has been given to the FS of the martensite structure. Here we report results for the Fermi surface and quantum oscillation (QO) frequencies of several energetically favorable crystal structures of Na at low temperature from first-principles calculations. Interestingly we find that despite drastic differences in the crystal structures of the candidate low-temperature phases of sodium, for all these phases the strongest quantum oscillation peak is centered at 28 kT. Our theoretical results are accompanied by experimental data of QO on a multigrain sodium sample at T = 0.3 K and B max = 18 T exhibiting a sharp peak at 28 kT, independent of the sample orientation. The persistence of this peak even in the presence of the structural transitions has an implication for using the quantum oscillations of polycrystalline sodium for high magnetic field calibration.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Separation of Kondo lattice coherence from crystal electric field in CeIn 3 with Nd substitutions

The Ce m M n In 3m+2n (m=1,2;n=0,1) family has been one of the most studied families of heavy fermion compounds. This family has revealed many interesting low-temperature physics phenomena, like quantum critical points, heavy fermion superconductivity, and non-Fermi liquid behavior, when these materials are exposed to pressure, magnetic fields, and/or chemical substitution. In this work, we provide a thorough investigation of the Ce 1-x Nd x In 3 phase diagram through single crystal synthesis, x-ray diffraction, energy-dispersive spectroscopy, magnetic susceptibility, and electrical resistivity measurements. Previous electrical resistivity measurements on CeIn 3 reveal a broad maximum, T max ~50 K, which has been associated with the Kondo lattice coherence crossover and/or the crystal electric field depopulation effect as the 4f electrons condense from the high-energy quartet down to the ground state doublet. Our findings show that in the most disordered substitution region, x=0.4–0.5, these features disjoin to reveal two distinct broad humps in electrical resistivity measurements. Magnetic susceptibility and electrical resistivity data on Ce 1-x Nd x In 3 also reveal the antiferromagnetic ordering competition between CeIn 3 and NdIn 3 , where the T N of CeIn 3 is linearly suppressed to a critical concentration of x Nd ~0.6. This concentration is slightly lower than what was previously reported in nonmagnetically substituted Ce 1-x La x In 3 . Our magnetic susceptibility measurements and subsequent simulations show that in the CeIn 3 antiferromagnetic regime, x Nd ≤0.4, the Nd ions act as free paramagnets. The large magnitude of the associated paramagnetic response then masks the overlapping antiferromagnetic ordering signature of the Ce ions. Overall our study further sheds light on the underlying crystal electric field and Kondo lattice coherence interactions within the Ce m M n In 3m+2n family and could stimulate further studies of these systems via neutron diffraction or under applied pressure.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Electrochemistry of Redox Active Ferrocene Covalently Attached to Glassy Carbon Electrodes

Formation of well-ordered redox active monolayers is desirable for systematic study of electron transfer for sensor applications and generation of tailored hybrid materials. We have covalently attached 6-bromohexylferrocene (Fc(CH 2 ) 6 Br) to glassy carbon electrodes through a Grignard reaction and used cyclic voltammetry to characterize interfacial electron transfer and probe disorder in these modified electrodes. X-ray photoelectron spectroscopy (XPS) and cyclic voltammetry confirmed attachment of the expected Fe(II) species and reversible electron transfer is observed. However, the full width at half max of the cyclic voltammogram features deviates from the ideal value of 90.6 mV and varies with surface coverage, indicating a disordered surface. As a result, we determine this disorder arises from phase segregation where some domains have a high loading of the hexylferrocene chains while others have a lower loading of hexylferrocene resulting in different local environments that are distinguishable by cyclic voltammetry.

25 ENERGY STORAGE↗
DOE OSTI2025

Cryogenic Vibrational Spectroscopy of the Deprotonated Dimer of Phosphoric Acid

Phosphate-containing molecules are ubiquitous in nature, where they play crucial roles in biochemical processes. Further, they are of technical importance, for example, in certain batteries and in fuel cells, where a unique property of phosphoric acid is exploited its exceptionally high proton conductivity. Proton transport in phosphoric acid is known to involve proton shuttling; however, the elementary steps involved are not clear. To elucidate the hydrogen bonding preferences of phosphoric acid, we investigate the dihydrogen phosphate anion as well as the deprotonated dimer of phosphoric acid (H 3 PO 4 ·H 2 PO 4 − ) in the gas phase using infrared action spectroscopy in helium nanodroplets and infrared D 2 -tagging photodissociation spectroscopy, and the experimental spectra are compared to theoretical ones. Theory finds for H 3 PO 4 ·H 2 PO 4 − two different structures that are predicted to be nearly isoenergetic. The comparison to the experimental spectra, however, allows for a clear assignment and structure identification. The resulting structure has an interesting binding motif, which might be of relevance to interactions of phosphoric acid in the condensed phase and which can serve as a benchmark for quantum chemical calculations.

Chemical structure↗
DOE OSTI2020

Hierarchical morphologies in co-sputter deposited thin films

Co-depositions of immiscible alloy films at specific processing conditions have yielded hierarchical microstructures which consist of distinct features at multiple length scales, often agglomerates and concentration modulations on the sub-micrometer-scale and fine nanoprecipitates in a matrix on the nanoscale. The present work examined a series of immiscible alloy systems: Cu-Mo, Cu-Ag, Cu-Fe, Cu-Ta, Mo-Ag, Cu-Mo-Ag, to determine the kinetic conditions favorable for hierarchical organization and the formation mechanism of such structures. Thin films of six immiscible systems were sputter co-deposited over a range of deposition rates from 0.12 to 2 nm/s and various temperatures from 400 to 800°C. The resulting microstructures indicate that hierarchical structures form with sufficient disparity in kinetic energy between the constituent atoms, one species being highly mobile (A) and the other relatively immobile (B). This condition arises typically at elevated deposition temperatures and reduced deposition rates but is also alloy dependent. The hierarchical structures form during deposition via phase separation and self-organization processes across the multiple length scales. The adatoms diffuse on the film surface with the highly mobile species swiftly agglomerating into A-rich domains within which B-rich nanoprecipitates form, often self-organizing into periodic arrays. The smallest B-rich nanoprecipitates in the A-rich domains are found to be coherent and in a metastable crystal structure (B taking the structure of A), but coarser precipitates that exhibit the equilibrium structure of B element. The A-rich domains are surrounded by a B-rich matrix that phase-separates into a concentration modulated structure. In conclusion, the observations are interpreted via a model incorporating material properties and process parameters.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Variance Reduction within Implicit Monte Carlo Thermal Radiation Transport using the Local Importance Function Transform [Slides]

System of equations derived by Fleck and Cummings to model time-dependent thermal radiative transfer (TRT) problems: Solution of radiation specific intensity (I), non-linearly coupled to material internal energy (U); Absorption and re-emission approximated by effective scattering events. Useful for high-energy density physics simulations: i.e., astrophysics, inertial confinement fusion (ICF). Whereas deterministic methods are fully discretized and free of statistical noise, Monte Carlo methods allow for dynamic sampling of the phase space at the price of statistical noise; Monte Carlo methods are also characterized by a slow $\frac{1}{√Ν}$ convergence rate.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

Iterative quantum optimization of spin glass problems with rapidly oscillating transverse fields

In this work, we introduce a new iterative quantum algorithm, called Iterative Symphonic Tunneling for Satisfiability problems (IST-SAT), which solves quantum spin glass optimization problems using high-frequency oscillating transverse fields. IST-SAT operates as a sequence of iterations, in which bitstrings returned from one iteration are used to set spin-dependent phases in oscillating transverse fields in the next iteration. Over several iterations, the novel mechanism of the algorithm steers the system toward the problem ground state. We benchmark IST-SAT on sets of hard MAX-3-XORSAT problem instances with exact state vector simulation, and report polynomial speedups over Trotterized adiabatic quantum computation and the best known semi-greedy classical algorithm. When IST-SAT is seeded with a sufficiently good initial approximation, the algorithm converges to exact solution(s) in a polynomial number of iterations. Our numerical results identify a critical Hamming radius, or quality of initial approximation, where the time-to-solution crosses from exponential to polynomial scaling in problem size. This work proposes IST-SAT a new quantum algorithm, which improves upon solutions obtained from initial classical or quantum optimization algorithms. The steering mechanism we introduce through IST-SAT presents a new path toward achieving quantum advantage in optimization.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Observations of phase changes in monoolein during high viscous injection

Serial crystallography of membrane proteins often employs high-viscosity injectors (HVIs) to deliver micrometre-sized crystals to the X-ray beam. Typically, the carrier medium is a lipidic cubic phase (LCP) media, which can also be used to nucleate and grow the crystals. However, despite the fact that the LCP is widely used with HVIs, the potential impact of the injection process on the LCP structure has not been reported and hence is not yet well understood. The self-assembled structure of the LCP can be affected by pressure, dehydration and temperature changes, all of which occur during continuous flow injection. These changes to the LCP structure may in turn impact the results of X-ray diffraction measurements from membrane protein crystals. To investigate the influence of HVIs on the structure of the LCP we conducted a study of the phase changes in monoolein/water and monoolein/buffer mixtures during continuous flow injection, at both atmospheric pressure and under vacuum. The reservoir pressure in the HVI was tracked to determine if there is any correlation with the phase behaviour of the LCP. The results indicated that, even though the reservoir pressure underwent (at times) significant variation, this did not appear to correlate with observed phase changes in the sample stream or correspond to shifts in the LCP lattice parameter. During vacuum injection, there was a three-way coexistence of the gyroid cubic phase, diamond cubic phase and lamellar phase. During injection at atmospheric pressure, the coexistence of a cubic phase and lamellar phase in the monoolein/water mixtures was also observed. The degree to which the lamellar phase is formed was found to be strongly dependent on the co-flowing gas conditions used to stabilize the LCP stream. A combination of laboratory-based optical polarization microscopy and simulation studies was used to investigate these observations.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

Bi-modal particle size distribution for high energy product hybrid Nd–Fe–B—Sm–Fe–N bonded magnets

In this work, we have demonstrated high energy product bonded magnet by leveraging the variation in sizes between Nd-Fe-B and Sm-Fe-N, as well as their hard magnetic properties. The hybrid anisotropic bonded magnets contain 70 vol% of magnet powder (Dy-free Nd-Fe-B and Sm-Fe-N) and 30 vol% of nylon. The objective of the work was to create bi-modal and bi-compositional bonded magnets in which the fine (3μm) particles of Sm-Fe-N would be used to fill the voids between the bigger Nd-Fe-B (105μm) particles, thus improve packing density. The magnetic hysteresis loop did not show significant signs of decoupled interactions between the magnetic phases. It was also found that the performance of the bonded magnet was most enhanced at 1:4 ratio of Nd-Fe-B and Sm-Fe-N. At that ratio, maximum density of 5 g/cm 3 and the highest (BH) max value of 18.5 MGOe were obtained, although the intrinsic coercivity decreased, relative to the trend seen for other ratios. This work advances the opportunity to expand the use of Sm-Fe-N in bonded magnet applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Scaling relations in the phase-space structure of dark matter haloes

We present new scaling relations for the isotropic phase-space distribution functions (DFs) and energy distributions of simulated dark matter haloes. These relations are inspired by those for the singular isothermal sphere with density profile $\rho (r)\propto r^{-2}$, for which the DF satisfies $f(E) \propto r_{\mathrm{max}}^{-2}(E)$ and the energy distribution satisfies $\mathrm{ d}M/\mathrm{ d}E \propto r_{\mathrm{max}}(E)$, with $r_{\mathrm{max}}(E)$ being the radius where the gravitational potential equals energy $E$. For the simulated haloes, we find $f(E)\propto r_{\mathrm{max}}^{-2.08}(E)$ and $\mathrm{ d}M/\mathrm{ d}E \propto r_{\mathrm{max}}(E)$ across broad energy ranges. In addition, the proportionality coefficients depend on the gravitational constant and the parameters of the best-fitting Navarro–Frenk–White density profile. These scaling relations are satisfied by haloes over a wide mass range and provide an efficient method to approximate their DFs and energy distributions. Understanding the origin of these relations may shed more light on halo formation.

galaxies: haloes↗
DOE OSTI2025

Microstructure refinement of hot deformed Dy-free NdFeB magnets through a novel cold sintering approach by pressure-assisted spark plasma sintering

Anisotropic fine-grained Dy-free NdFeB high-performance magnets were produced using a novel cold sintering approach by pressure-assisted spark plasma sintering (SPS). The NdFeB nanocrystalline ribbon powders were subjected to cold sintering below 450 °C using pressure-assisted SPS, followed by hot deformation at 710 °C and 810 °C via SPS. Results indicate that cold sintering below 450 °C effectively restricts grain growth in the NdFeB magnets, yielding sub-100 nm scale grains across both fine-grained regions and most coarse-grained regions. The refined grain structure achieved through cold sintering allows for a lower hot deformation temperature as compared with the magnet by conventional sintering, as finer grains allow easier deformation and grain sliding/rotation. This process produces a highly fine-grained and anisotropic microstructure to achieve high magnetic performance (i.e., high intrinsic coercivity, remanence, and maximum energy product) in the magnets. The cold sintering (at 350 °C) and lower hot deformation temperatures required (e.g., 710 °C) help control grain coarsening and limit grain size that is commensurate with the size of a single magnetic domain of the Nd 2 Fe 14 B magnetic matrix phase, resulting in high intrinsic coercivity (H ci =11.4 kOe). Furthermore, the reduced hot deformation temperature mitigates the formation of coarse grain bands, leading to improved magnetic properties, specifically an increased remanence (B r = 14.3 kGs) and a high maximum energy product ((BH) max = 48 MGOe). In conclusion, cold sintered hot deformed NdFeB magnet also shows good thermal stability with reversible temperature coefficient α(B r )= -0.097 %/K and α(H ci )= -0.616 %/K at elevated temperatures up to 400 K.

Cold Sintering↗
DOE OSTI2025

Minimizing particle aggregation in Sm 2 Fe 17 N 3 powders: A CaO-assisted reduction-diffusion approach

We report a novel synthesis of Sm 2 Fe 17 N 3 powders using a CaO-assisted reduction-diffusion (RD) approach. CaO plays a crucial role during mechanochemical processing – acting both as a dispersant and a surface coating agent, which helps to prevent agglomeration due to sintering of Sm 2 Fe 17 particles during the RD step. Together with the added dispersant, the CaO by-product formed during RD can be easily removed in the washing step resulting in fewer aggregated Sm 2 Fe 17 N 3 particles and lower oxygen contamination in the final product. The impact of varying CaO amounts was examined, and synthesis conditions were optimized to achieve phase-pure Sm 2 Fe 17 N 3 powders with less aggregation of magnetic particles. The powders synthesized with addition of 1 wt% CaO as dispersant exhibited the highest hard-magnetic properties: a coercivity (H c ) of 10.7 kOe and a maximum energy product ((BH) max ) of 17.3 MGOe. By densifying the Sm 2 Fe 17 N 3 powders using high-pressure spark plasma sintering, a bulk magnet with a (BH) max of 21.1 MGOe with 88 % of theoretical density was produced. In conclusion, reducing aggregation of the Sm 2 Fe 17 N 3 increases coercivity and remanence of these magnets.

36 MATERIALS SCIENCE↗
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 OSTI2022

Kramers' degeneracy for open systems in thermal equilibrium

Kramers' degeneracy theorem underpins many interesting effects in quantum systems with time-reversal symmetry. We show that the generator of dynamics for Markovian open fermionic systems can exhibit an analogous degeneracy, protected by a combination of time-reversal symmetry and the microreversibility (detailed balance) property of systems at thermal equilibrium—the degeneracy is lifted if either condition is not met. We provide simple examples of this phenomenon and show that the degeneracy is reflected in the single-particle Green's functions. Furthermore, we show that certain experimental signatures of topological edge modes in open many-body systems can be protected by microreversibility in the same way. Our results highlight the importance of detailed balance in characterizing open topological matter.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Circularly Polarized Attosecond Pulses Enabled by an Azimuthal Phase and Polarization Grating

High-harmonic generation (HHG) is an extreme nonlinear optical process that can map the properties of an infrared driving laser beam onto short wavelength attosecond pulse trains. However, current techniques for generating circularly polarized high harmonics for probing magnetic materials and chiral systems have limitations: two-color collinear counter-rotating driving lasers result in a low cutoff photon energy, while single-color non-collinear counter-rotating schemes suffer from low conversion efficiency. In this work, we generate circularly polarized attosecond pulse trains by using a structured laser driver which has a rotating polarization and phase grating along the azimuthal coordinate. Furthermore, our experimental and numerical results demonstrate the production of left and right circularly polarized harmonics, which naturally separate upon propagation. Our approach uses a single laser color in a collinear geometry, that can be scaled for high efficiency. Simulations show this scheme can extend into the soft x-ray region when driven by mid-infrared driving lasers, while preserving the same high phase-matching cutoff photon energy as for linearly-polarized high harmonics.

attosecond science↗
DOE OSTI2024

Anomalous localization in a kicked quasicrystal

Abstract Quantum transport can distinguish between dynamical phases of matter. For instance, ballistic propagation characterizes the absence of disorder, whereas in many-body localized phases, particles do not propagate for exponentially long times. Additional possibilities include states of matter exhibiting anomalous transport in which particles propagate with a non-trivial exponent. Here we report the experimental observation of anomalous transport across a broad range of the phase diagram of a kicked quasicrystal. The Hamiltonian of our system has been predicted to exhibit a rich phase diagram, including not only fully localized and fully delocalized phases but also an extended region comprising a nested pattern of localized, delocalized and multifractal states, which gives rise to anomalous transport. Our cold-atom realization is enabled by new Floquet engineering techniques, which expand the accessible phase diagram by five orders of magnitude. Mapping transport properties throughout the phase diagram, we observe disorder-driven re-entrant delocalization and sub-ballistic transport, and we present a theoretical explanation of these phenomena based on eigenstate multifractality.

Physics↗
DOE OSTI2025

Multi-millijoule hollow-core fiber compression of short-wave infrared pulses to a single cycle

Approaches for efficient pulse compression can enable dramatic increases in the available peak power, as well as enable the generation of isolated attosecond X-ray pulses. Achieving high compression ratios for longer wavelength drivers has, however, been challenging. We present the compression of few-cycle 2.1 µm central wavelength short-wave infrared laser pulses to 6.9 fs with 2.35 mJ pulse energy at a 10 kHz repetition rate. Electric field resolved measurements reveal a single cycle light field oscillation. With a carrier-envelope-phase stability of 131 mrad and average power fluctuations below 1 %, the system constitutes an excellent light source for strong-field experiments and attosecond physics.

Blöchl, Johannes [Ludwig Maximilian Univ. of Munic↗