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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 253 records · Page 14
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Image-Based Failure Assessment of Li-Ion Batteries

In energy storage materials, strong electrochemical-mechanical coupling and highly anisotropic material properties contribute to the formation and propagation of micro-cracking during charge/discharge cycling, resulting in reduced performance and service life. In this work, a digital twin is created to investigate the performance of a heterogeneous Li-ion battery cathode and simulate degradation accumulation. Pixel-based model construction is used to represent the complex material geometries from microstructural images supplied by the National Renewable Energy Laboratory (NREL). Because of the expected large deformation and crack opening, the reproducing kernel particle method (RKPM), a meshfree method with discretization at the image pixels, is used to approximate the field variables: electrostatic potential, concentration, and displacement. An interface modified reproducing kernel (IM-RK) is constructed by scaling a smooth kernel function with an interface-distance function to achieve strategic discontinuity types (i.e. weak discontinuities for strain discontinuities and strong discontinuities for cracks) and alleviate Gibbs oscillations near these transition zones. Applications to the heterogeneous microstructures of Li-ion battery cathodes will be presented to demonstrate the effectiveness of the proposed methods. IM-RK is additionally used to inform how crack evolution in turn affects the coupled electro-chemo-mechanical behavior of the Li-ion battery cathode.

image-based modeling↗
DOE OSTI2023

Temperature-dependent solvent reorganization entropies, free energies, and transition dipole strengths for the photoexcitation of Reichardt’s dye B30

Absorption spectra of the solvatochromic dye 2,6-diphenyl-4-2,4,6-triphenyl-1-pyridinophenolate (B30) were measured in seven solvents of varying polarity over temperature ranging from each solvent’s freezing point to 300 K. The excitation energies and their variances allowed calculations of the solvent reorganization energies, reorganization free energies and reorganization entropies as functions of temperature. The entropies of solvent packing around the chromophore are found to make major contributions to the reorganization free energies. The variances of the excitation energies depend only weakly on temperature, in disagreement with an expression that is often used for solvent reorganization free energies. Polar solvents reduce the transition dipole strength of B30’s long-wavelength absorption band, probably because interactions with the solvent enhance the charge-transfer character of the transition. The dipole strength drops further at low temperatures.

Chemistry↗
DOE OSTI2024

Disorder-driven localization and electron interactions in Bi x ⁢ TeI thin films

Strong disorder has a crucial effect on the electronic structure in quantum materials by increasing localization, interactions, and modifying the density of states. Bi x TeI films grown at room temperature and 230 K exhibit dramatic magnetotransport effects due to disorder, localization, and electron correlation effects, including a metal-insulator transition at a composition that depends on growth temperature. The increased disorder caused by growth at 230 K causes the conductivity to decrease by several orders of magnitude for several compositions of Bi x TeI. The transition from metal to insulator with decreasing composition x is accompanied by a decrease in the dephasing length, which leads to the disappearance of the weak-antilocalization effect. Electron-electron interactions cause low temperature conductivity corrections on the metallic side and Efros-Shklovskii variable range hopping on the insulating side, effects which are absent in single crystalline Bi x TeI. Finally, the observation of a tunable metal-insulator transition and the associated strong localization and quantum effects in Bi x TeI shows the possibility of tuning spin transport in quantum materials via disorder.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Anomalous excitonic phase diagram in band-gap-tuned Ta2Ni(Se,S)5

Abstract During a band-gap-tuned semimetal-to-semiconductor transition, Coulomb attraction between electrons and holes can cause spontaneously formed excitons near the zero-band-gap point, or the Lifshitz transition point. This has become an important route to realize bulk excitonic insulators – an insulating ground state distinct from single-particle band insulators. How this route manifests from weak to strong coupling is not clear. In this work, using angle-resolved photoemission spectroscopy (ARPES) and high-resolution synchrotron x-ray diffraction (XRD), we investigate the broken symmetry state across the semimetal-to-semiconductor transition in a leading bulk excitonic insulator candidate system Ta 2 Ni(Se,S) 5 . A broken symmetry phase is found to be continuously suppressed from the semimetal side to the semiconductor side, contradicting the anticipated maximal excitonic instability around the Lifshitz transition. Bolstered by first-principles and model calculations, we find strong interband electron-phonon coupling to play a crucial role in the enhanced symmetry breaking on the semimetal side of the phase diagram. Our results not only provide insight into the longstanding debate of the nature of intertwined orders in Ta 2 NiSe 5 , but also establish a basis for exploring band-gap-tuned structural and electronic instabilities in strongly coupled systems.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Level scheme study of Mo 91 : Weak-coupling approximation in the N = 50 region

The level scheme of 91 Mo has been studied using the GALILEO γ-ray spectrometer at Laboratori Nazionali di Legnaro, INFN. Five transitions together with four levels are identified for the first time by the γ-γ coincidence measurement, considerably enriching the negative band in 91 Mo. Furthermore, the discrepancy in the previous parity assignments for the states higher than 3807.5 keV has been clarified with the help of new experimental results. A shell-model calculation employing the JUN45 interaction is performed in order to get a further understanding of the level structure of 91 Mo. Being close to N=50 shell closure, the weak-coupling approximation between the valence g 9/2 neutron-hole with the even-even core ( 92 Mo) is discussed in 91Mo.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

Topology Hierarchy of Transition Metal Dichalcogenides Built from Quantum Spin Hall Layers

The evolution of the physical properties of 2D material from monolayer limit to the bulk reveals unique consequences from dimension confinement and provides a distinct tuning knob for applications. Monolayer 1T'-phase transition metal dichalcogenides (1T'-TMDs) with ubiquitous quantum spin Hall (QSH) states are ideal 2D building blocks of various 3D topological phases. However, the stacking geometry has been previously limited to the bulk 1T'-WTe 2 type. Here, the novel 2M-TMDs consisting of translationally stacked 1T'-monolayers are introduced as promising material platforms with tunable inverted bandgaps and interlayer coupling. By performing advanced polarization-dependent angle-resolved photoemission spectroscopy as well as first-principles calculations on the electronic structure of 2M-TMDs, a topology hierarchy is revealed: 2M-WSe 2 , MoS 2 , and MoSe 2 are weak topological insulators (WTIs), whereas 2M-WS 2 is a strong topological insulator (STI). Further demonstration of topological phase transitions by tunning interlayer distance indicates that band inversion amplitude and interlayer coupling jointly determine different topological states in 2M-TMDs. Finally, it is proposed that 2M-TMDs are parent compounds of various exotic phases including topological superconductors and promise great application potentials in quantum electronics due to their flexibility in patterning with 2D materials.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Pressure-Induced Superconductivity in the Wide-Band-Gap Semiconductor Cu 2 Br 2 Se 6 with a Robust Framework

We report pressure-induced superconductivity in a ternary and nonmagnetic Cu-containing semiconductor, Cu 2 Br 2 Se 6 , with a wide band gap of 1.89 eV, in which the Cu and Br atoms generate infinite 2, helical chains along the c-axis and are linked by the cyclohexane-like Se 6 rings to form a three-dimensional framework. We find that this framework is remarkably robust under compression, and the ambient-pressure phase survives at least to our experimental limit of 32.1 GPa. Concurrent semiconductor-to-metal transition and superconductivity are observed above 21.0 GPa. The superconducting temperature monotonically increases from 4.0 to 6.7 K at 40.0 GPa. Furthermore, first-principles calculations show that the emergence of superconductivity is associated with the formation of weak multicentered bonds that involve the increase in coordination of the Cu atoms and a subset of the Se atoms. The observation of superconductivity in this type of nonmagnetic transition-metal-based material will inspire the exploration of related new superconductors under pressure.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Self-Consistent Theory for Structural Relaxation, Dynamic Bond Exchange Times, and the Glass Transition in Polymeric Vitrimers

Here, we formulate a statistical mechanical theory for how dynamic bond exchange influences the activated hopping-driven relaxation of Kuhn segments in dynamically cross-linked networks or vitrimers over a wide range of temperatures and cross-link densities. The key new methodological aspect is to address in a self-consistent manner the dynamic consequences of bond exchange on the Kuhn segmental alpha relaxation, and vice versa. The predicted temperature dependence of the segmental alpha time of vitrimers at high temperatures remains the same as that of permanent networks, but at lower temperatures, a significant acceleration of relaxation occurs due to bond exchanges. From a mechanistic perspective, the vitrimer local cage barrier is very weakly affected by bond exchange, while the collective elastic barrier contribution decreases significantly in the deeply supercooled regime. The vitrimer glass transition temperature is predicted to grow linearly with the square root of the cross-link density, as previously found for permanent networks. Material-specific chemical effects such as cross-linker size relative to that of the normal Kuhn segment or special attraction of a cross-linker with polymers are crudely considered based on model calculations. The theory is quantitatively applied to recent experiments on dry ethylene vitrimers. Good agreements are found including that the bond exchange time follows an Arrhenius law at high enough temperatures but upward non-Arrhenius deviations emerge in the deeply supercooled regime, and a collapsed master curve of the segment alpha time exists over a wide range of cross-link densities and temperatures. Possible extensions to treat dynamic heterogeneity effects and penetrant transport in vitrimers are briefly discussed.

chemical calculations↗
DOE OSTI2024

Earth-catalyzed detection of magnetic inelastic dark matter with photons in large underground detectors

Inelastic dark matter with moderate splittings, $\mathcal{O}$ (few to 150) keV, can upscatter to an excited state in the Earth, with the excited state subsequently decaying, leaving a distinctive monoenergetic photon signal in large underground detectors. The photon signal can exhibit sidereal-daily modulation, providing excellent separation from backgrounds. Using a detailed numerical simulation, we examine this process as a search strategy for magnetic inelastic dark matter with the dark matter mass near the weak scale, where the upscatter to the excited state and decay proceed through the same magnetic dipole transition operator. At lower inelastic splittings, the scattering is dominated by moderate mass elements in the Earth with high spin, especially 27 Al, while at larger splittings, 56 Fe becomes the dominant target. We show that the proposed large volume gaseous detector CYGNUS will have excellent sensitivity to this signal. Xenon detectors also provide excellent sensitivity through the inelastic nuclear recoil signal, and if a future signal is seen, we show that the synergy among both types of detection can provide strong evidence for magnetic inelastic dark matter. In the course we have calculated nuclear response functions for elements relevant for scattering in the Earth, which are publicly available on GitHub.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Tetragonal BaCoO 3 : A Co 4+ Ferromagnetic Mott Insulator

We report the stabilization of the metastable body-centered tetragonal (BCT) phase of BaCoO 3 (BCT-BaCoO 3 ) under high-pressure (15 GPa) and hightemperature (1200 °C) conditions using a mixture precursor. This double perovskite adopts the EuTiO 3 -type structure (space group I4/mcm), as confirmed by powder Xray diffraction and high-resolution STEM. X-ray photoelectron spectroscopy indicates a predominant Co 4+ oxidation state without detectable oxygen vacancies. Magnetization and heat capacity measurements reveal ferromagnetic ordering at T C ∼ 107 K, attributable to the BCT-BaCoO 3 phase. Above this temperature, the mixed-phase sample exhibits Curie−Weiss paramagnetism, a low-spin to high-spin crossover upon cooling, and a possible intermediate-spin state at elevated temperatures. Resistivity data indicates insulating behavior with weak magnetoresistance. DFT and DFT + DMFT calculations suggest that the insulating state originates from an orbitally selective transition sensitive to the nominal valence of the Co-d shell. The metastable BCT-BaCoO 3 phase cannot be retained in pure form at ambient pressure but can be stabilized by embedding it in a disordered mixture, offering a potential route to discover and preserve other high-pressure phases under ambient conditions.

Magnetic properties↗
DOE OSTI2023

Isodrastic magnetic fields for suppressing transitions in guiding-centre motion

In a magnetic field, transitions between classes of guiding-centre motion can lead to cross-field diffusion and escape. We say a magnetic field is isodrastic if guiding centres make no transitions between classes of motion. This is an important ideal for enhancing confinement. First, we present a weak formulation, based on the longitudinal adiabatic invariant, generalising omnigenity. To demonstrate that isodrasticity is strictly more general than omnigenity, we construct weakly isodrastic mirror fields that are not omnigenous. Then we present a strong formulation that is exact for guiding-centre motion. We develop a first-order treatment of the strong version via a Melnikov function and show that it recovers the weak version. The theory provides quantification of deviations from isodrasticity that can be used as objective functions in optimal design. The theory is illustrated with some simple examples.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Entropy production fluctuations encode collective behavior in active matter

We derive a general lower bound on distributions of entropy production in interacting active matter systems. The bound is tight in the limit that interparticle correlations are small and short-ranged, which we explore in four canonical active matter models. In all models studied, the bound is weak where collective fluctuations result in long-ranged correlations, which subsequently links the locations of phase transitions to enhanced entropy production fluctuations. We develop a theory for the onset of enhanced fluctuations and relate it to specific phase transitions in active Brownian particles. Furthermore, we also derive optimal control forces that realize the dynamics necessary to tune dissipation and manipulate the system between phases. In so doing, we uncover a general relationship between entropy production and pattern formation in active matter, as well as ways of controlling it.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Diel dynamics of multi-omics in elkhorn fern provide new insights into weak CAM photosynthesis

Crassulacean acid metabolism (CAM) has high water-use efficiency (WUE) and is widely recognized to have evolved from C 3 photosynthesis. Different plant lineages have convergently evolved CAM, but the molecular mechanism that underlies C 3 -to-CAM evolution remains to be clarified. Platycerium bifurcatum (elkhorn fern) provides an opportunity to study the molecular changes underlying the transition from C 3 to CAM photosynthesis because both modes of photosynthesis occur in this species, with sporotrophophyll leaves (SLs) and cover leaves (CLs) performing C 3 and weak CAM photosynthesis, respectively. Here, we report that the physiological and biochemical attributes of CAM in weak CAM-performing CLs differed from those in strong CAM species. We investigated the diel dynamics of the metabolome, proteome, and transcriptome in these dimorphic leaves within the same genetic background and under identical environmental conditions. We found that multi-omic diel dynamics in P. bifurcatum exhibit both tissue and diel effects. Our analysis revealed temporal rewiring of biochemistry relevant to the energy-producing pathway (TCA cycle), CAM pathway, and stomatal movement in CLs compared with SLs. We also confirmed that PHOSPHOENOLPYRUVATE CARBOXYLASE KINASE (PPCK) exhibits convergence in gene expression among highly divergent CAM lineages. Gene regulatory network analysis identified candidate transcription factors regulating the CAM pathway and stomatal movement. Taken together, our results provide new insights into weak CAM photosynthesis and new avenues for CAM bioengineering.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2026

Unveiling horizons in quantum critical collapse

Critical gravitational collapse offers a unique window into regimes of arbitrarily high curvature, culminating in a naked singularity arising from smooth initial data — thus providing a dynamical counterexample to weak cosmic censorship. Near the critical regime, quantum effects from the collapsing matter are expected to intervene before full quantum gravity resolves the singularity. Despite its fundamental significance, a self-consistent treatment has so far remained elusive. In this work, we perform a one-loop semiclassical analysis using the robust anomaly-based method in the canonical setup of Einstein gravity minimally coupled to a free, massless scalar field. Focusing on explicitly solvable near-critical solutions in both 2 + 1 and 3 + 1 dimensions, we analytically solve the semiclassical Einstein equations and obtain controlled, quantitative results for several long-standing questions within the dominant s-wave sector. We find that regularity uniquely selects a Boulware-like quantum state, encoding genuine vacuum polarization effects from the collapsing matter. Remarkably, the resulting quantum corrections manifest as a growing mode. Horizon-tracing analyses, incorporating both classical and quantum modes, reveal the emergence of a finite mass gap, signaling a phase transition from classical Type II to quantum-modified Type I behavior, thereby providing a quantum enforcement of the weak cosmic censorship. The most non-trivial aspect of our analysis involves dealing with non-conformal matter fields in explicitly time-dependent critical spacetimes. Along the way, we uncover intriguing and previously underexplored features of quantum field theory in curved spacetime.

2D Gravity↗
DOE OSTI2025

Polymorphism and Negative Linear Compressibility in Pyrazine-d4

Pyrazine (1,4-diazine) is a widely used linker in coordination polymers, molecular magnets, and metal–organic frameworks, yet its solid-state polymorphism is controlled by weak C–H···N interactions. Using variable-temperature and high-pressure neutron diffraction, a previously unrecognized low-temperature transition to phase IV is identified, showing that the form stabilized under pressure can also be accessed below ∼90 K at ambient pressure in the perdeuterated compound. The transition from phase III → IV involves a symmetry-breaking lattice distortion driven by the reorganization of C–H···N hydrogen bonds, accompanied by negative linear compressibility, which is primarily accommodated through the reduction in void-space within the structure. Structural analysis reveals that while the overall monoclinic framework of phase IV is preserved under both temperature and pressure routes, the evolution of hydrogen-bonded network is distinct depending on the pathway taken. These results establish pyrazine as a model molecular solid for studying pressure–temperature polymorphism and demonstrate how weak directional interactions can produce anomalous mechanical responses in organic crystals.

Ridley, Christopher J. [Oak Ridge National Laborat↗
DOE OSTI2020

Evidence and modeling of turbulence bifurcation in L-mode confinement transitions on Alcator C-Mod

Analysis and modeling of rotation reversal hysteresis experiments show that a single turbulent bifurcation is responsible for the Linear to Saturated Ohmic Confinement (LOC/SOC) transition and concomitant intrinsic rotation reversal on Alcator C-Mod. Plasmas on either side of the reversal exhibit different toroidal rotation profiles and therefore different turbulence characteristics despite the profiles of density and temperature, which are indistinguishable within measurement uncertainty. Elements of this bifurcation are also shown to persist for auxiliary heated L-modes. The deactivation of subdominant (in the linear growth rate and contribution to heat transport) ion temperature gradient and trapped electron mode instabilities is identified as the only possible change in turbulence within a reduced quasilinear transport model across the reversal, which is consistent with the measured profiles and inferred heat and particle fluxes. Experimental constraints on a possible change from strong to weak turbulence, outside the description of the quasilinear model, are also discussed. These results indicate an explanation for the LOC/SOC transition that provides a mechanism for the hysteresis through the dynamics of subdominant modes and changes in their relative populations and does not involve a change in the most linearly unstable ion-scale drift-wave instability.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

EFT at FASERν

We investigate the sensitivity of the FASERv detector to new physics in the form of non-standard neutrino interactions. FASERv which will be installed 480 m downstream of the ATLAS interaction point, will for the first time study interactions of multi-TeV neutrinos from a controlled source. Our formalism — which is applicable to any current and future neutrino experiment — is based on the Standard Model Effective Theory (SMEFT) and its counterpart, Weak Effective Field Theory (WEFT), below the electroweak scale. Starting from the WEFT Lagrangian, we compute the coefficients that modify neutrino production in meson decays and detection via deep-inelastic scattering, and we express the new physics effects in terms of modified flavor transition probabilities. For some coupling structures, we find that FASERv will be able to constrain interactions that are two to three orders of magnitude weaker than Standard Model weak interactions, implying that the experiment will be indirectly probing new physics at the multi-TeV scale. In some cases, FASERv constraints will become comparable to existing limits — some of them derived for the first time in this paper — already with 150 fb -1 of data.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Freezing of a Disorder Induced Spin Liquid with Strong Quantum Fluctuations

We report Sr2CuTe 0.5 W 0.5 O 6 is a square-lattice magnet with superexchange between S =$\frac{1}{2}$Cu 2+ spins mediated by randomly distributed Te and W ions. Here, using sub-K temperature and 20 μeV energy resolution neutron scattering experiments we show that this system transits from a gapless disorder-induced spin liquid to a new quantum state below T f =1.7(1) K, exhibiting a weak frozen moment of $\langle$S$\rangle$/S~0.1 and low energy dynamic susceptibility, χ"(ℏω), linear in energy which is surprising for such a weak freezing in this highly fluctuating quantum regime.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗