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DOE OSTI2017

Running vacuum cosmological models: linear scalar perturbations

In cosmology, phenomenologically motivated expressions for running vacuum are commonly parameterized as linear functions typically denoted by Λ( H {sup 2}) or Λ( R ). Such models assume an equation of state for the vacuum given by P-bar {sub Λ} = - ρ-bar {sub Λ}, relating its background pressure P-bar {sub Λ} with its mean energy density ρ-bar {sub Λ} ≡ Λ/8π G . This equation of state suggests that the vacuum dynamics is due to an interaction with the matter content of the universe. Most of the approaches studying the observational impact of these models only consider the interaction between the vacuum and the transient dominant matter component of the universe. We extend such models by assuming that the running vacuum is the sum of independent contributions, namely ρ-bar {sub Λ} = Σ {sub i} ρ-bar {sub Λ} {sub i} . Each Λ i vacuum component is associated and interacting with one of the i matter components in both the background and perturbation levels. We derive the evolution equations for the linear scalar vacuum and matter perturbations in those two scenarios, and identify the running vacuum imprints on the cosmic microwave background anisotropies as well as on the matter power spectrum. In the Λ( H {sup 2}) scenario the vacuum is coupled with every matter component, whereas the Λ( R ) description only leads to a coupling between vacuum and non-relativistic matter, producing different effects on the matter power spectrum.

79 ASTRONOMY AND ASTROPHYSICS↗

NASA NTRS1978

Thermal control of low-pressure fractionation processes

Thermal models detailing the solidification paths for shallow basaltic magma chambers (both open and closed systems) were calculated using finite-difference techniques. The total solidification time for closed chambers are comparable to previously published calculations; however, the temperature-time paths are not. These paths are dependent on the phase relations and the crystallinity of the system, because both affect the manner in which the latent heat of crystallization is distributed. In open systems, where a chamber would be periodically replenished with additional parental liquid, calculations indicate that the possibility is strong that a steady-state temperature interval is achieved near a major phase boundary. In these cases it is straightforward to analyze fractionation models of the basaltic liquid evolution and their corresponding cumulate sequences. This steady thermal fractionating state can be invoked to explain large amounts of erupted basalts of similar composition over long time periods from the same volcanic center and some rhythmically layered basic cumulate sequences.

Usselman, T. M.↗

DOE OSTI2025

Probing the Kitaev honeycomb model on a neutral-atom quantum computer

Quantum simulations of many-body systems are among the most promising applications of quantum computers. In particular, models based on strongly correlated fermions are central to our understanding of quantum chemistry and materials problems, and can lead to exotic, topological phases of matter. However, owing to the non-local nature of fermions, such models are challenging to simulate with qubit devices. Here we realize a digital quantum simulation architecture for two-dimensional fermionic systems based on reconfigurable atom arrays. We utilize a fermion-to-qubit mapping based on Kitaev’s model on a honeycomb lattice, in which fermionic statistics are encoded using long-range entangled states. We prepare these states efficiently using measurement and feedforward, realize subsequent fermionic evolution through Floquet engineering with tunable entangling gates interspersed with atom rearrangement, and improve results with built-in error detection. Leveraging this fermion description of the Kitaev spin model, we efficiently prepare topological states across its complex phase diagram and verify the non-Abelian spin-liquid phase by evaluating an odd Chern number. We further explore this two-dimensional fermion system by realizing tunable dynamics and directly probing fermion exchange statistics. Finally, we simulate strong interactions and study the dynamics of the Fermi–Hubbard model on a square lattice. These results pave the way for digital quantum simulations of complex fermionic systems for materials science, chemistry and high-energy physics.

atomic and molecular physics↗

DOE OSTI2019

Correlated disorder-to-order crossover in the local structure of K x Fe 2 - y Se 2 - z S z

Here, a detailed account of the local atomic structure and disorder at 5 K across the phase diagram of the high-temperature superconductor K x Fe 2 - y Se 2 - z S z ( 0 ≤ z ≤ 2) is obtained from neutron total scattering and associated atomic pair distribution function (PDF) approaches. Various model-independent and model-dependent aspects of the analysis reveal a high level of structural complexity on the nanometer length scale. Evidence is found for considerable disorder in the c -axis stacking of the ${\mathrm{FeSe}}_{1{-}x}{\mathrm{S}}_{x}$ slabs without observable signs of turbostratic character of the disorder. In contrast to the related FeCh (Ch = S, Se)-type superconductors, substantial Fe-vacancies are present in ${\mathrm{K}}_{x}{\mathrm{Fe}}_{2{-}y}{\mathrm{Se}}_{2{-}z}{\mathrm{S}}_{z}$ deemed detrimental for superconductivity when ordered. Our study suggests that the distribution of vacancies significantly modifies the iron-chalcogen bond-length distribution, in agreement with observed evolution of the PDF signal. A crossoverlike transition is observed at a composition of z ≈ 1 , from a correlated disorder state at the selenium end to a more vacancy-ordered (VO) state closer to the sulfur end of the phase diagram. The S-content-dependent measures of the local structure are found to exhibit distinct behavior on either side of this crossover, correlating well with the evolution of the superconducting state to that of a magnetic semiconductor toward the z ≈ 2 end. The behavior reinforces the idea of the intimate relationship of correlated Fe-vacancy order in the local structure and the emergent electronic properties.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2022

Spatiotemporal mapping of microscopic strains and defects to reveal Li-dendrite-induced failure in all-solid-state batteries

Solid-state electrolytes (SSEs) are key to the success and reliability of all-solid-state lithium batteries, potentially enabling improvements in terms of safety and energy density over state-of-the-art lithium-ion batteries. However, there are several critical challenges to their implementation, including the interfacial instability stemming from the dynamic interaction of as-formed dendritic lithium during cycling. Here, we emphasize the importance of studying the spatial distribution and temporal evolution of strains and defects in crystalline solid-state electrolytes at the micro-scale, and how this affects dendrite growth. A proof-of-principle study is demonstrated using the synchrotron radiation based micro Laue X-ray diffraction method, and a custom-developed in-situ cycling device. Defects and residual strains are mapped, and the evolution of intragranular misorientation is observed. The feasibility of using this technique is discussed, and recommendations for micro-strain engineering to address the Li/SSEs interfacial issues are given. Additionally, work directions are pointed out with the consideration of combining multi-techniques for “poly-therapy”.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Phase Composition and Phase Transformation of Additively Manufactured Nickel Alloy 718 AM Bench Artifacts

Additive manufacturing (AM) technologies offer unprecedented design flexibility but are limited by a lack of understanding of the material microstructure formed under their extreme and transient processing conditions and its subsequent transformation during post-build processing. As part of the 2022 AM Bench Challenge, sponsored by the National Institute of Standards and Technology, this study focuses on the phase composition and phase evolution of AM nickel alloy 718, a nickel-based superalloy, to provide benchmark data essential for the validation of computational models for microstructural predictions. Here, we employed high-energy synchrotron X-ray diffraction, in situ synchrotron X-ray scattering, as well as high-resolution transmission electron microscopy for our analyses. The study uncovers critical aspects of the microstructure in its as-built state, its transformation during homogenization, and its phase evolution during subsequent aging heat treatment. Specifically, we identified secondary phases, monitored the dissolution and coarsening of microstructural elements, and observed the formation and stability of γ ’ and γ ” phases. The results provide the rigorous benchmark data required to understand the atomic and microstructural transformations of AM nickel alloy 718, thereby enhancing the reliability and applicability of AM models for predicting phase evolution and mechanical properties.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Probing Conformational Evolution and Associated Dynamics of Mg(N(SO 2 CF 3 ) 2 ) 2 ·Dimethoxyethane Adduct Using Solid-State 19 F and 1 H NMR

Bis(trifluoromethanesulfonimide) or TFSI is widely used as a counter anion in electrolyte design due to its structural flexibility and chemical stability. Here we studied the conformational variations and associated dynamics of TFSI in adduct of Mg(TFSI) 2 with dimethoxyethane (DME), a solvate crystalline material using solid-state 1 H and 19 F NMR. TFSI molecular motion in this solvate structure falls within the timescale of the 19 F NMR experiment, yielding spectroscopic signatures for unique TFSI conformers under the coordination environment of Mg 2+ cation. Within the temperature range of -5 to 82 °C, we observe nine distinct TFSI sites in both crystalline and disordered regions using 19 F NMR, reflecting complexity of structural and dynamics of TFS1 anions within solvate structure. The four distinguishable sites in the disordered region for the two CF 3 groups of the same TFSI molecule are identified using chemical shift analysis. The exchange rate constants from site to site are calculated through variable temperature 19 F NMR and two-dimensional (2D) exchange spectroscopy (EXSY) experiments, along with respective activation enthalpies using Eyring's formulation. The flip rate of CF 3 around the S-C bond is estimated as ~ 15 s -1 at 8 °C with ΔH ≠ ~ 22 kJ/mol, but the rotation of the entire TFSI is 4.8 s -1 at 8 °C with a significantly greater ΔH ≠ = 98 ± 10 kJ/mol. Furthermore, the slow conversion of trans to cis conformers at a lower temperature (T ≤ 1 °C) in the crystalline region is monitored, with a conversion rate of ~ 2 x 10 -5 s -1 at -5 °C. Density functional theory (DFT)-based calculations were performed to support further the assignment of experimental chemical shifts, and the activation energy E a = 21.1 kJ/mol obtained for the cis to trans transition is consistent with experimental values. The combined set of 19 F and 1 H under both one-dimensional (1D) and 2D NMR methods demonstrated here can be further used for examining electrode-electrolyte interfaces to probe the motions of various constituents that can enable detailed studies of interfacial processes and dynamics. Ultimately, such studies will aid in the design and discovery of interfacial constructs in which directed defect chemistry, chemical moiety distribution, and nanostructure are employed to drive efficient charge transport.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2019

Strain-Hardening Behavior of Dual-Phase Steel under Multistress States

The complexity and nonuniformity of microdeformation in high-strength dual-phase (DP) steels make it difficult to accurately predict the deformation processes in stamping. Here, in situ experiments under three kinds of stress states and a crystal plasticity finite element (CPFE) model were used to predict the strain-hardening behavior of DP steel. The microdeformation in various deformation stages was extracted from metallographs captured during in situ experiments to calculate the strain partitioning functions of each phase. Then, the multistress state mechanical behavior of DP steel was calculated based on the CPFE model combined with the strain partitioning functions of ferrite and martensite. The calculation results showed that (1) the CPFE model could accurately describe the load–stroke curves of the three experiments and that (2) the stress state had a significant effect on the strain partition ratio and the initial critical resolved shear stress of the material. In addition, the stress–strain curves of DP800 steel were predicted under six stress states; these curves did not coincide and had obvious deviations. Finally, the activity of the grain slip systems and the dislocation evolution were analyzed and discussed to predict the microdeformation and stress state effects on strain-hardening behavior.

36 MATERIALS SCIENCE↗

DOE OSTI2026

Interplay of Gas-phase Reactions and Multi-phase Processes on Phase State and Growth Dynamics of Secondary Organic Aerosols

The formation, growth and evolution of secondary organic aerosols (SOA) are complex multiphase chemical processes, which represent one of the most challenging and demanding problems in research on atmospheric aerosol processes. The research goal of this project was to advance the fundamental understanding of the interplay between gas-phase chemistry and multiphase processes on phase state and growth dynamics of SOA for better predictivity of aerosol effects on climate and air quality.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2023

Symmetry plane correlations in Pb–Pb collisions at $\sqrt{s_{NN}}$ = 2.76 TeV

A newly developed observable for correlations between symmetry planes, which characterize the direction of the anisotropic emission of produced particles, is measured in Pb–Pb collisions at $\sqrt{s_{NN}}$ = 2.76 TeV with ALICE. This so-called Gaussian Estimator allows for the first time the study of these quantities without the influence of correlations between different flow amplitudes. The centrality dependence of various correlations between two, three and four symmetry planes is presented. The ordering of magnitude between these symmetry plane correlations is discussed and the results of the Gaussian Estimator are compared with measurements of previously used estimators. The results utilizing the new estimator lead to significantly smaller correlations than reported by studies using the Scalar Product method. Furthermore, the obtained symmetry plane correlations are compared to state-of-the-art hydrodynamic model calculations for the evolution of heavy-ion collisions. While the model predictions provide a qualitative description of the data, quantitative agreement is not always observed, particularly for correlators with significant non-linear response of the medium to initial state anisotropies of the collision system. As these results provide unique and independent information, their usage in future Bayesian analysis can further constrain our knowledge on the properties of the QCD matter produced in ultrarelativistic heavy-ion collisions.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2025

Crystallographic Texture, Structure, and Stress Transmission in Nugget Sandstone Examined With X‐Ray Tomography and Diffraction Microscopy

Subsurface processes in sandstones are controlled by porosity, permeability, and deformation mechanisms, all of which are controlled by a complex interplay of crystallographic rock texture, structure, and micromechanics. Texture, structure, and micromechanics have historically been studied using optical and electron microscopy of thin-sections. Here, we employed a new combination of in situ X-ray tomography and ray diffraction microscopy to study crystallographic texture, structure, and grain stresses in 3D. We examined these features in a sample of Nugget sandstone, a sandstone constituting hydrocarbon reservoirs across the American West. Our aims are threefold. First, we demonstrate the utility of X-ray diffraction microscopy probes for revealing texture, structure, and stress transmission in 3D. Second, we apply these techniques to Nugget sandstone and discuss findings in the context of prior work. Third, we study grain stress tensor evolution during mechanical compression to examine whether their heterogeneity and orientation evolution reflect that of inter-particle forces in granular materials. Our results show: (a) larger grains featured higher intra-granular misorientations, possibly from an increased prevalence of cements; (b) pores closed parallel to the loading direction and opened normal to loading; (c) grain stresses featured heterogeneity and orientations similar to inter-particle forces in non-cohesive granular materials; (d) grains featured compressive stresses in the loading direction and tensile stresses orthogonal to the loading direction, the latter resisting sample dilation and grain separation. Our work demonstrates the first known application of multi-modal X-ray tomography and diffraction microscopy to sandstone, providing new 3D insight into the nature of quartz cement and stress evolution.

high energy diffraction microscopy↗

DOE OSTI2024

Coherent states of the Laguerre–Gauss modes

Large quantum photonic systems hold promise for surpassing classical computational limits, yet their state preparation remains a challenge. We propose an alternative approach to study multiparticle dynamics by mapping the excitation mode of these systems to physical properties of the Laguerre–Gauss modes. We construct coherent states establishing a direct link between excitation number dynamics and the evolution of the Laguerre–Gauss modes. This highlights the photon transverse spatial degree of freedom as a versatile platform for testing the fundamental aspects of quantum multiparticle systems.

Morales Rodríguez, M. P.↗

DOE OSTI2023

Shedding far-ultraviolet light on the donor star and evolutionary state of the neutron-star LMXB Swift J1858.6−0814

ABSTRACT The evolution of accreting X-ray binary systems is closely coupled to the properties of their donor stars. Consequently, we can constrain the evolutionary track a system is by establishing the nature of its donor. Here, we present far-ultraviolet (far-UV) spectroscopy of the transient neutron-star low-mass X-ray binary J1858 in different accretion states (low-hard, high-hard, and soft). All of these spectra exhibit anomalous N v, C iv, Si iv, and He ii lines, suggesting that its donor star has undergone CNO processing. We also determine the donor’s effective temperature, Td ≃ 5700 K, and radius, Rd ≃ 1.7 R⊙, based on photometric observations obtained during quiescence. Lastly, we leverage the transient nature of the system to set an upper limit of $\dot{M}_{\rm acc} \lesssim 10^{-8.5}~{\rm M}_{\odot }~\mathrm{ yr}^{-1}$ on the present-day mass-transfer rate. Combining these with the orbital period of the system, Porb = 21.3 h, we search for viable evolution paths. The initial donor masses in the allowed solutions span the range 1 M⊙ ≲ Md,i ≲ 3.5 M⊙. All but the lowest masses in this range are consistent with the strong CNO-processing signature in the UV line ratios. The present-day donor mass in the permitted tracks are 0.5 M⊙ ≲ Md,obs ≲ 1.3 M⊙, higher than suggested by eclipse modelling. Since Porb is close to the so-called bifurcation period, both converging and diverging binary tracks are permitted. If the former is confirmed, J1858 will end its life as an ultracompact system with a substellar donor.

Castro Segura, N. (ORCID:0000000258700443)↗

DOE OSTI2021

Unusual high-field metal in a Kondo insulator

Strong electronic interactions in condensed-matter systems often lead to unusual quantum phases. One such phase occurs in the Kondo insulator YbB12, the insulating state of which exhibits phenomena that are characteristic of metals, such as magnetic quantum oscillations, a gapless fermionic contribution to heat capacity and itinerant-fermion thermal transport. To understand these phenomena, it is informative to study their evolution as the energy gap of the Kondo insulator state is closed by a large magnetic field. Here we show that clear quantum oscillations are observed in the resulting high-field metallic state in YbB12; this is despite it possessing relatively high resistivity, large effective masses and huge Kadowaki–Woods ratio, a combination that normally precludes quantum oscillations. Both quantum oscillation frequency and cyclotron mass display a strong field dependence. By tracking the Fermi surface area, we conclude that the same quasiparticle band gives rise to quantum oscillations in both insulating and metallic states. These data are understood most simply by using a two-fluid picture in which neutral quasiparticles—contributing little or nothing to charge transport—coexist with charged fermions. Overall, our observations of the complex field-dependent behaviour of the fermion ensemble inhabiting YbB 12 provide strong constraints for existing theoretical models.

36 MATERIALS SCIENCE↗

DOE OSTI2016

Numerical evaluation of the bispectrum in multiple field inflation—the transport approach with code

We present a complete framework for numerical calculation of the power spectrum and bispectrum in canonical inflation with an arbitrary number of light or heavy fields. Our method includes all relevant effects at tree-level in the loop expansion, including (i) interference between growing and decaying modes near horizon exit; (ii) correlation and coupling between species near horizon exit and on superhorizon scales; (iii) contributions from mass terms; and (iv) all contributions from coupling to gravity. We track the evolution of each correlation function from the vacuum state through horizon exit and the superhorizon regime, with no need to match quantum and classical parts of the calculation; when integrated, our approach corresponds exactly with the tree-level Schwinger or 'in-in' formulation of quantum field theory. In this paper we give the equations necessary to evolve all two- and three-point correlation functions together with suitable initial conditions. The final formalism is suitable to compute the amplitude, shape, and scale dependence of the bispectrum in models with | f {sub NL}| of order unity or less, which are a target for future galaxy surveys such as Euclid, DESI and LSST. As an illustration we apply our framework to a number of examples, obtaining quantitatively accurate predictions for their bispectra for the first time. Two accompanying reports describe publicly-available software packages that implement the method.

79 ASTRONOMY AND ASTROPHYSICS↗

NASA NTRS1983

On the equation of state of solar wind ions derived from Helios measurements

The radial evolution of such adiabatic invariants as the ion magnetic moments are studied on the basis of solar wind ion velocity distribution observations made by the Helios spacecraft between 0.3 and 1 AU. Significant differences between proton and alpha-particle parameters in wind velocity dependence are noted, and adiabaticity is on the average found to be violated. This violation is interpreted as evidence that protons are heated perpendicular to the field in fast streams. The contribution of the differential streaming energy to the total internal energy of the ions is also considered, and average heliocentric radial profiles for the ion heat fluxes are presented together with an examination of a possible ion heat flux role in the supply of thermal energy during the winds radial expansion. The present findings suggest that wave-particle interactions, and/or Coulomb collisions, are required to explain solar wind ion thermal energy states and radial temperature profiles.

Marsch, E.↗

DOE OSTI2025

Toward Mixed Analog-Digital Quantum Signal Processing: Quantum AD/DA Conversion and the Fourier Transform

Signal processing stands as a pillar of classical computation and modern information technology, applicable to both analog and digital signals. Recently, advancements in quantum information science have suggested that quantum signal processing (QSP) can enable more powerful signal processing capabilities. However, the developments in QSP have primarily leveraged digital quantum resources, such as discrete-variable (DV) systems like qubits, rather than analog quantum resources, such as continuous-variable (CV) systems like quantum oscillators. Consequently, there remains a gap in understanding how signal processing can be performed on hybrid CV-DV quantum computers. Here we address this gap by developing a new paradigm of mixed analog-digital QSP. We demonstrate the utility of this paradigm by showcasing how it naturally enables analog-digital conversion of quantum signals—specifically, the transfer of states between DV and CV quantum systems. We then show that such quantum analog-digital conversion enables new implementations of quantum algorithms on CV-DV hardware. This is exemplified by realizing the quantum Fourier transform of a state encoded on qubits via the free-evolution of a quantum oscillator, albeit with a runtime exponential in the number of qubits due to information theoretic arguments. Collectively, this work marks a significant step forward in hybrid CV-DV quantum computation, providing a foundation for scalable analog-digital signal processing on quantum processors.

42 ENGINEERING↗

NASA NTRS1992

Workshop on the evolution of the Martian atmosphere

Thirty-three papers based on the state of our knowledge prior to the anticipated new results from Mars Observer were presented at the workshop. Because of the nature of the subject, the scope of the papers covered a broad disciplinary range encompassing astronomy and solar physics, geology and geophysics, climatology, atmospheric science, aeronomy, and space physics. The 42 participants heard about topics from the evolution of solar-type stars to candidate instrumentation for measuring escape to space on yet-unscheduled future missions.

Luhmann, J. G.↗