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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 595 records · Page 33
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Cation–polymer interactions and local heterogeneity determine the relative order of alkali cation diffusion coefficients in PEGDA hydrogels

Current research efforts are focused on endowing polymer membranes with ion–ion selectivity by incorporating ion–polymer interactions into materials to bias the selective partitioning and or diffusivity of one species over another. However, little is known about the impact of such interactions on the mechanisms of ion transport. In this study, we probe the influence of cation–polymer interactions on cation, anion, and salt diffusivity in a model membrane material, poly(ethylene glycol) diacrylate (PEGDA) by modeling concentrated polyethylene oxide solutions via molecular dynamics simulations. These results are compared to published experimental data for LiCl, NaCl, and KCl diffusion in PEGDA. Experimentally, the order of salt and cation diffusion coefficients for LiCl, NaCl, and KCl deviate from the order in aqueous solutions. Here, simulations identify these deviations to arise from cation–polymer coordination in the membrane. Both the fraction of bound cations and the average binding lifetime increases with decreasing cation hydration free energy (moving down the alkali series), leading to different diffusivity trends in the membrane compared to solution. However, to recover the experimentally observed order of diffusivities cations and salt in our simulations, we needed to incorporate membrane heterogeneity explicitly via a polymer charge scaling procedure. Together, our results indicate that cation–polymer interactions, as well as spatial heterogeneity within the membrane, play a critical role in dictating the observed order of alkali cation and salt diffusion coefficients in membranes.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Probing mass orderings in presence of a very light sterile neutrino in a liquid argon detector

Results from experiments like LSND and MiniBooNE hint towards the possible presence of an extra eV scale sterile neutrino. The addition of such a neutrino will significantly impact the standard three flavor neutrino oscillations. In particular, it can give rise to additional degeneracies due to additional sterile parameters. For an eV scale sterile neutrino, the cosmological constraints dictate that the sterile state is heavier than the three active states. However, for lower masses of sterile neutrinos, the sterile state can be lighter than one and/or more of the three states. In such cases, the mass ordering of the sterile neutrinos also becomes unknown, along with the mass ordering of the active states. In this paper, we explore the mass ordering sensitivity in the presence of a sterile neutrino assuming the mass squared difference |Δ 41 | to be in the range 10 –4 –1 eV 2 . We study (i) how the ordering of the active states, i.e. the determination of the sign of Δ 31 gets affected by the presence of a sterile neutrino in the above mass range, (ii) the possible determination of the sign of Δ 41 for Δ 41 in the range 10 –4 –0.1 eV 2 . This analysis is done in the context of a liquid argon detector using beam neutrinos traveling a distance of 1300 km and atmospheric neutrinos that propagate through a distance ranging from 10 – 10000 km, allowing resonant matter effects. Apart from presenting separate results from these sources, we also do a combined study and probe the synergy between these two in giving an enhanced sensitivity.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Near-axis expansion of stellarator equilibrium at arbitrary order in the distance to the axis

A direct construction of equilibrium magnetic fields with toroidal topology at arbitrary order in the distance from the magnetic axis is carried out, yielding an analytical framework able to explore the landscape of possible magnetic flux surfaces in the vicinity of the axis. This framework can provide meaningful analytical insight into the character of high-aspect-ratio stellarator shapes, such as the dependence of the rotational transform and the plasma beta limit on geometrical properties of the resulting flux surfaces. The approach developed here is based on an asymptotic expansion on the inverse aspect ratio of the ideal magnetohydrodynamics equation. The analysis is simplified by using an orthogonal coordinate system relative to the Frenet–Serret frame at the magnetic axis. The magnetic field vector, the toroidal magnetic flux, the current density, the field line label and the rotational transform are derived at arbitrary order in the expansion parameter. Moreover, a comparison with a near-axis expansion formalism employing an inverse coordinate method based on Boozer coordinates (the so-called Garren–Boozer construction) is made, where both methods are shown to agree at lowest order. Finally, as a practical example, a numerical solution using a W7-X equilibrium is presented, and a comparison between the lowest-order solution and the W7-X magnetic field is performed.

Physics↗
DOE OSTI2024

Stellarator equilibrium axis-expansion to all orders in distance from the axis for arbitrary plasma beta

A systematic theory of the asymptotic expansion of the magnetohydrostatics (MHS) equilibrium in the distance from the magnetic axis is developed to include arbitrary smooth currents near the magnetic axis. Compared with the vacuum and the force-free system, an additional magnetic differential equation must be solved to obtain the pressure-driven currents. It is shown that there exist variables in which the rest of the MHS system closely mimics the vacuum system. Thus, a unified treatment of MHS fields is possible. The mathematical structure of the near-axis expansions to arbitrary order is examined carefully to show that the double-periodicity of physical quantities in a toroidal domain can be satisfied order by order. The essential role played by the leading-order Birkhoff–Gustavson normal form in solving the magnetic differential equations is highlighted. Several explicit examples of vacuum, force-free and MHS equilibrium in different geometries are presented.

Physics↗
DOE OSTI2021

Superconductivity in Y 4 RuGe 8 with a Vacancy-Ordered CeNiSi 2 -Type Superstructure

In this work, we report a new compound, Y 4 RuGe 8 , with a transition metal vacancy-ordered CeNiSi 2 -type superstructure, which has a superconducting transition at 1.3 K. Y 4 RuGe 8 crystals were grown by indium flux at relatively low temperatures (below 1273 K), which makes it possible to stabilize such a vacancy-ordered phase. The crystal structure of Y 4 RuGe 8 was solved by single-crystal X-ray diffraction and confirmed by transmission electron microscopy. The as-grown Y 4 RuGe 8 crystals are always twinned, crystallizing in the space group $P\bar{1}$(no. 2) with the lattice parameters a = 5.7680(1) Å, b = 8.2042(2) Å, c = 11.5093(3) Å, α = 79.696(1)degrees, β = 88.491(1)degrees, and γ = 79.637(2)degrees; this structure is a superstructure deriving from the higher symmetry CeNiSi 2 -type structure (Cmcm, no. 63) due to the ordering of Ru vacancies. The ordering of Ru sites breaks slightly distorted Ge planes in the CeNiSi 2 prototype into infinite cis-trans Ge chains in Y 4 RuGe 8 . The presence of bulk superconductivity in Y 4 RuGe 8 is well supported by zero resistance and a jump in specific heat at the critical transition temperature. The Sommerfeld coefficient (19 mJ K -2 mol -1 ) of the specific heat is greater than that (11 mJ K -2 mol -1 ) estimated using the bare density of states (4.7 states/eV/f.u.) from first-principles calculations. The ab initio calculations indicate that 4d electrons of both Y and Ru and 4p electrons of Ge are the main contributors to the total density of states at the Fermi level in Y 4 RuGe 8 .

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

Organizing Chaos: Boosting Thermoelectric Properties by Ordering the Clathrate Framework of Ba 8 Cu 16 As 30

The type I clathrate, Ba 8 Cu 16 As 30 , is reinvestigated and found to have a low-temperature polymorph mP 108-Ba 8 Cu 16 As 30 with ordered Cu and As sites. In situ temperature-dependent powder X-ray diffraction experiments guided synthetic efforts toward the synthesis of the ordered monoclinic ( mP 108) and disordered cubic ( cP 54) polymorphs with high phase purity. While a transition from mP 108-Ba 8 Cu 16 As 30 to cP 54-Ba 8 Cu 16 As 30 is not directly observed, cP 54-Ba 8 Cu 16 As 30 is stabilized through quenching from high temperatures and is confirmed through high-resolution synchrotron powder X-ray diffraction. Further, combined theoretical predictions and experimental observations of the thermoelectric properties of both polymorphs reveal that the ordering of Cu and As atoms in the clathrate framework simultaneously enhances the Seebeck coefficient and electronic conductivity by increasing the hole effective mass and reducing the electronic scattering events. Consequently, the zT of mP 108-Ba 8 Cu 16 As 30 reaches a maximum of 0.2 at 575 K, an order of magnitude higher than that of cP 54-Ba 8 Cu 16 As 30 .

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

Localization of Nonblinking Point Sources Using Higher-Order-Mode Detection and Optical Heterodyning: Developing a Strategy for Extending the Scope of Molecular, Super-resolution Imaging

While the stochastic, “blinking” nature of fluorescent systems has enabled the super-resolution of their localization by the fitting of their point-spread functions (PSFs), this strategy cannot be exploited for similar resolution of “nonblinking” systems, such as those that might be encountered in a coherent Raman experiment. An alternative method for subdiffraction-limited imaging lies in the exploitation of optical heterodyning. For example, if a Gaussian PSF (a TEM00 mode) of a point emitter is displaced with respect to the origin of the optical system, photons in the higher-order TEM modes carry information about that displacement. Information concerning the displacement can be extracted from photons in these higher-order modes. These photons can be collected by optical heterodyning, which exploits the large gain in a detector’s response to an optical signal from an emitter coupled to a local oscillator, which is prepared in the TEM of interest, e.g., TEM10. We have generalized and developed the heterodyning technique to localize point emitters via the detection of higher-order spatial modes. We have developed a theoretical approach to find a practical estimation limit of the localization parameters using a realistic model that accounts for shot noise, background noise, and Gaussian noise. To demonstrate the applicability of the method, we designed experiments in which a laser is a surrogate for one and two point emitters. Using the Fisher information and its accompanying Cramér-Rao lower bound, we demonstrate super-resolution localization in these cases: we show that objects can be localized to roughly 2–3 orders of magnitude of their point-spread function’s size for a given optical system. Finally and most importantly, it is suggested that the results will ultimately be generalizable to multiple emitters and, most importantly, to “nonblinking” molecular systems, which will be essential for broadening the scope of super-resolution measurements beyond the limits of fluorescence-based techniques.

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

Intertwined Topological and Magnetic Orders in Atomically Thin Chern Insulator MnBi 2 Te 4

The interplay between band topology and magnetic order plays a key role in quantum states of matter. MnBi 2 Te 4 , a van der Waals magnet, has recently emerged as an exciting platform for exploring Chern insulator physics. Its layered antiferromagnetic order was predicted to enable even-odd layer-number dependent topological states, supported by promising edge transport measurements. Furthermore, it becomes a Chern insulator when all spins are aligned by an applied magnetic field. However, the evolution of the bulk electronic structure as the magnetic state is continuously tuned and its dependence on layer number remains unexplored. Here, employing multimodal probes, we establish oneto-one correspondence between bulk electronic structure, magnetic state, topological order, and layer thickness in atomically thin MnBi 2 Te 4 devices. As the magnetic state is tuned through the canted magnetic phase, we observe a band crossing, i.e., the closing and reopening of the bulk bandgap, corresponding to the concurrent topological phase transition. Surprisingly, we find that the even- and odd-layer number devices exhibit a similar topological phase transition coupled to magnetic states, distinct from recent theoretical and experimental reports. Our findings shed new light on the interplay between band topology and magnetic order in this newly discovered topological magnet and validate the band crossing with concurrent measurements of topological invariant in a continuously tuned topological phase transition.

36 MATERIALS SCIENCE↗
DOE OSTI2026

An Atom-Precise Approach to Damp First-Order Phase Transitions and Its Implications for Neuromorphic Signal Processing

Neuromorphic computing inspired by mammalian intelligence aims to emulate the nonlinear dynamics of biological neurons and synapses to achieve fast, low-energy, and highly efficient information processing. Brain-inspired computing relies on the design and discovery of materials exhibiting nonlinear current–voltage profiles, frequently underpinned by electronic state transitions, to achieve spiking neurons and dynamically tunable synapses. A signature challenge in the design of artificial neurons is controlling the steepness of first-order transitions in active elements, as abrupt transitions are at risk of driving unstable voltage and temperature oscillations, which result in catastrophic device failure. A critical knowledge gap is the lack of structure–function correlations mapping the composition and atomistic structure of crystalline solids to nonlinear dynamical response characteristics. Here, we address the key question of how modification of atomistic structure correlates with alteration of neuron-like functionality. Constructing oscillator circuits from millimeter-scale single crystals enables high-resolution atomic structure solutions, which we use to demonstrate that the selective positioning of Pb cations modifies charge ordering along a one-dimensional CuxV2O5 framework even at low insertion stoichiometries, thereby providing an atom-precise design parameter for damping first-order transitions. We use temperature-variant X-ray diffraction and X-ray spectroscopy to elucidate the suppression of Cu-ion shuttling based on the precise positioning of Pb ions in seven-coordinated tunnel interstitial sites as the mechanistic basis for transition broadening, thus bridging a critical gap between statistical mechanics and quantum chemical descriptions of phase transitions. Such mechanistic understanding thus paves the way to site-selective modification strategies for modulating the sharpness of first-order transitions, with an exemplary demonstration here in tuning neuronal signal processing.

Crystal structure↗
DOE OSTI2020

Spatiotemporal Variability in Transport and Reactive Processes Across a First- to Fifth-Order Fluvial Network

Fluvial networks integrate and transport constituents from terrestrial and aquatic ecosystems. To date, most research on water quality dynamics has focused on process understanding at individual streams and, as a result, there is a lack of studies analyzing how small-scale, physical and biogeochemical drivers scale across fluvial networks. We performed tracer tests in five stream orders of the Jemez River continuum in New Mexico, USA, to quantify reach-scale hyporheic exchange during two different seasonal periods to address: how do hyporheic zone contributions to riverine processing change with space and time? And does the spatiotemporal variability of hyporheic exchange scale across fluvial networks? Combining conservative (i.e., bromide) and reactive (i.e., resazurin) tracer analyses with solute transport modeling, we found a dominance of reaction-limited transport conditions in space (for all stream orders) and time (two contrasting flow regimes). Moreover, we found a trend toward more reaction-limited conditions with increasing discharge across all stream orders. While our studied fluvial network did not consistently follow the expectations of decreasing hyporheic exchange contributions with increasing stream order, as it has been previously suggested from modeling studies, we found that processing rate coefficients and Damköhler numbers consistently decreased along the continuum with increasing discharge. Our findings suggest that knowledge transferability of hyporheic zone processing along fluvial networks may be possible if the scaling patterns that we found hold true in other catchments. Thus, more research on scaling patterns along fluvial networks is highly needed.

Gootman, Kaylyn S.↗
DOE OSTI2024

Surface triggered stabilization of metastable charge-ordered phase in SrTiO 3

Charge ordering (CO), characterized by a periodic modulation of electron density and lattice distortion, has been a fundamental topic in condensed matter physics, serving as a potential platform for inducing novel functional properties. The charge-ordered phase is known to occur in a doped system with high d-electron occupancy, rather than low occupancy. Here, we report the realization of the charge-ordered phase in electron-doped (100) SrTiO 3 epitaxial thin films that have the lowest d-electron occupancy i.e., d 1 -d 0 . Theoretical calculation predicts the presence of a metastable CO state in the bulk state of electron-doped SrTiO 3 . Atomic scale analysis reveals that (100) surface distortion favors electron-lattice coupling for the charge-ordered state, and triggering the stabilization of the CO phase from a correlated metal state. This stabilization extends up to six unit cells from the top surface to the interior. Our approach offers an insight into the means of stabilizing a new phase of matter, extending CO phase to the lowest electron occupancy and encompassing a wide range of 3d transition metal oxides.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Enhancing detection of topological order by local error correction

The exploration of topologically-ordered states of matter is a long-standing goal at the interface of several subfields of the physical sciences. Such states feature intriguing physical properties such as long-range entanglement, emergent gauge fields and non-local correlations, and can aid in realization of scalable fault-tolerant quantum computation. However, these same features also make creation, detection, and characterization of topologically-ordered states particularly challenging. Motivated by recent experimental demonstrations, we introduce a paradigm for quantifying topological states—locally error-corrected decoration (LED)—by combining methods of error correction with ideas of renormalization-group flow. Our approach allows for efficient and robust identification of topological order, and is applicable in the presence of incoherent noise sources, making it particularly suitable for realistic experiments. We demonstrate the power of LED using numerical simulations of the toric code under a variety of perturbations. We subsequently apply it to an experimental realization, providing new insights into a quantum spin liquid created on a Rydberg-atom simulator. Finally, we extend LED to generic topological phases, including those with non-abelian order.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Neural network kinetics for exploring diffusion multiplicity and chemical ordering in compositionally complex materials

Diffusion involving atom transport from one location to another governs many important processes and behaviors such as precipitation and phase nucleation. The inherent chemical complexity in compositionally complex materials poses challenges for modeling atomic diffusion and the resulting formation of chemically ordered structures. Here, we introduce a neural network kinetics (NNK) scheme that predicts and simulates diffusion-induced chemical and structural evolution in complex concentrated chemical environments. The framework is grounded on efficient on-lattice structure and chemistry representation combined with artificial neural networks, enabling precise prediction of all path-dependent migration barriers and individual atom jumps. To demonstrate the method, we study the temperature-dependent local chemical ordering in a refractory NbMoTa alloy and reveal a critical temperature at which the B2 order reaches a maximum. The atomic jump randomness map exhibits the highest diffusion heterogeneity (multiplicity) in the vicinity of this characteristic temperature, which is closely related to chemical ordering and B2 structure formation. The scalable NNK framework provides a promising new avenue to exploring diffusion-related properties in the vast compositional space within which extraordinary properties are hidden.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Long-lived topological time-crystalline order on a quantum processor

Abstract Topologically ordered phases of matter elude Landau’s symmetry-breaking theory, featuring a variety of intriguing properties such as long-range entanglement and intrinsic robustness against local perturbations. Their extension to periodically driven systems gives rise to exotic new phenomena that are forbidden in thermal equilibrium. Here, we report the observation of signatures of such a phenomenon—a prethermal topologically ordered time crystal—with programmable superconducting qubits arranged on a square lattice. By periodically driving the superconducting qubits with a surface code Hamiltonian, we observe discrete time-translation symmetry breaking dynamics that is only manifested in the subharmonic temporal response of nonlocal logical operators. We further connect the observed dynamics to the underlying topological order by measuring a nonzero topological entanglement entropy and studying its subsequent dynamics. Our results demonstrate the potential to explore exotic topologically ordered nonequilibrium phases of matter with noisy intermediate-scale quantum processors.

Science & Technology - Other Topics↗
DOE OSTI2025

Interplay between multipolar order and multipole-induced superconductivity in PrTi 2 Al 20

Multipolar moments entail a new route to tackle frontier problems in superconductivity (SC). A key progress in the search for multipolar SC is the discovery of PrTr 2 Al 20 (Tr = Ti, V), which possesses quadrupolar and octupolar but no magnetic dipolar moments. The Kondo entanglement of these multipolar moments with conduction electrons leads to exotic SC within the multipolar ordered phase, though the precise nature of the SC remains unexplored. We experimentally investigate the SC gap structure of SC in PrTi 2 Al 20 and its La-doping evolution. Our results indicate deviations from a single s-wave gap, instead favoring nodal d-wave or multiple gaps. While the SC is robust against La dilution, the SC gap structure changes with minimal La doping, coinciding with a sharp change in the ferroquadrupolar (FQ) order. This suggests an intimate link between the quadrupolar order parameter and SC pairing, providing insight into the coexistence of SC with multipolar order.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Broken symmetries associated with a Kagome chiral charge order

Chirality, or handedness, is ubiquitous in science, from cell biology to physics, and in condensed matter can underlie exotic phases such as chiral charge density waves and chiral superconductivity. However, detecting subtle broken symmetries that define such states is challenging, leading to debate and controversy. Here, using second-order optical response, we reveal the broken symmetries of a chiral charge density wave in the Kagome lattice KV 3 Sb 5 . Polarization-dependent mid-infrared photocurrent microscopy uncovers a longitudinal, helicity-dependent photocurrent associated with the charge order, indicating broken inversion and mirror symmetries. These findings, supported by theoretical analysis, directly establish the intrinsic chiral nature of the ordered state. Moreover, the absence of a circular photogalvanic effect perpendicular to the incident light imposes stringent constraints on the point-group symmetries. Our study not only visualizes the chiral nature of the Kagome charge order, but also highlights the nonlinear photogalvanic effect as a sensitive probe for detecting subtle symmetry breakings.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Perfect short-range ordered alloy with line-compound-like properties in the ZnSnN 2 :ZnO system

We present a new solid-state material phase which is a disordered solid solution but offers many ordered line-compound features. The emergent physical phenomena are rooted in the perfect short-range order which conserves the local octet rule. We model the dual-sublattice-mixed semiconductor alloy (ZnSnN 2 ) 1-x (ZnO) 2x using first-principles calculations, Monte-Carlo simulations with a model Hamiltonian, and an extension of the regular solution model by incorporating short-range order. We demonstrate that this unique solid solution, occurring at a “magic” composition, can provide an electronically pristine character without disorder-induced charge localization and, therefore, a superior carrier transport similar to ordered phases. Interestingly, this phase shows singularities that are absent in the conventional solid-solution models, such as the regular solution and band-gap bowing model. Thermodynamically, this alloy phase has a sharply reduced enthalpy at its composition (like a line compound), but it still requires the entropy from long-range disorder to be stabilized at experimentally accessible temperatures.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Emergent long-range magnetic order in ultrathin (111)-oriented LaNiO3 films

Abstract The emergence of ferromagnetism in materials where the bulk phase does not show any magnetic order demonstrates that atomically precise films can stabilize distinct ground states and expands the phase space for the discovery of materials. Here, the emergence of long-range magnetic order is reported in ultrathin (111) LaNiO 3 (LNO) films, where bulk LNO is paramagnetic, and the origins of this phase are explained. Transport and structural studies of LNO(111) films indicate that NiO 6 octahedral distortions stabilize a magnetic insulating phase at the film/substrate interface and result in a thickness-dependent metal–insulator transition at t = 8 unit cells. Away from this interface, distortions relax and bulk-like conduction is regained. Synchrotron x-ray diffraction and dynamical x-ray diffraction simulations confirm a corresponding out-of-plane unit-cell expansion at the interface of all films. X-ray absorption spectroscopy reveals that distortion stabilizes an increased concentration of Ni 2+ ions. Evidence of long-range magnetic order is found in anomalous Hall effect and magnetoresistance measurements, likely due to ferromagnetic superexchange interactions among Ni 2+ –Ni 3+ ions. Together, these results indicate that long-range magnetic ordering and metallicity in LNO(111) films emerges from a balance among the spin, charge, lattice, and orbital degrees of freedom.

36 MATERIALS SCIENCE↗