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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 181 records · Page 10
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Control of liquid crystals combining surface acoustic waves, nematic flows, and microfluidic confinement

The optical properties of liquid crystals serve as the basis for display, diagnostic, and sensing technologies. Such properties are generally controlled by relying on electric fields. In this work, we investigate the effects of microfluidic flows and acoustic fields on the molecular orientation and the corresponding optical response of nematic liquid crystals. Several previously unknown structures are identified, which are rationalized in terms of a state diagram as a function of the strengths of the flow and the acoustic field. The new structures are interpreted by relying on calculations with a free energy functional expressed in terms of the tensorial order parameter, using continuum theory simulations in the Landau-de Gennes framework. Taken together, the findings presented here offer promise for the development of new systems based on combinations of sound, flow, and confinement.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2020

Momentum-resolved superconducting energy gaps of Sr 2 RuO 4 from quasiparticle interference imaging

Sr 2 RuO 4 has long been the focus of intense research interest because of conjectures that it is a correlated topological superconductor. It is the momentum space ( k -space) structure of the superconducting energy gap Δ i ( k ) on each band i that encodes its unknown superconducting order parameter. However, because the energy scales are so low, it has never been possible to directly measure the Δ i ( k ) of Sr 2 RuO 4 . In this work, we implement Bogoliubov quasiparticle interference (BQPI) imaging, a technique capable of high-precision measurement of multiband Δ i ( k ). At T = 90 mK,we visualize a set of Bogoliubov scattering interference wave-vectors q j : j = 1 – 5 consistent with eight gap nodes/minima that are all closely aligned to the (±1, ±1) crystal lattice directions on both the α and β bands. Taking these observations in combination with other very recent advances in directional thermal conductivity, temperature-dependent Knight shift, time-reversal symmetry conservation, and theory, the BQPI signature of Sr 2 RuO 4 appears most consistent with Δ i ( k ) having d x 2 – y 2 ( B 1 g ) symmetry.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Vortex Matter in Confined Superconductors and Mesoscopic Hybrid Heterostructures. Final report

This program studied the fundamental features that underlie the behavior of hybrid ferromagnet/superconductor heterostructures both in the regime of magnetic coupling and proximity effect. In ferromagnet/superconductor hybrid structures, the source of superconducting correlations and ferromagnetism are spatially separated. Therefore, the interplay between ferromagnetism and superconductivity results in physical effects that are not easily observed in bulk superconductors and allows to tune the local superconducting and vortex properties, realizing, thus, a new class of materials. In the case of proximity effect the ferromagnet and the superconductor are in contact and leakage of superconducting pairs is allowed into the ferromagnetic layer. Typically, the decay length for the superconducting pair correlations in the ferromagnet is of the order of one nanometer due to the typically large ferromagnetic exchange field. However, a suitable magnetic structure in the ferromagnetic material can be used to align the spins of the superconducting pairs allowing much longer penetration of superconductivity in the magnetic material. These superconducting pairs with aligned spins can carry spin and provide the basis for superconducting spintronics devices. In the case of magnetic coupling the effect of a spatial inhomogeneous stray field produced by the ferromagnet substantially modifies the nucleation of the order parameter in the superconducting layer and can lead to a significant change in the local superconducting properties. Therefore, magnetically coupled planar ferromagnet-superconductor hybrid structures offer new avenues for manipulation of the superconductivity at the nanoscale and convenient means to control vortex dynamics.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Local atomic and magnetic structure of multiferroic (Sr,Ba)⁢(Mn,Ti)⁢O 3

Here, we present a detailed study of the local atomic and magnetic structure of the type-I multiferroic perovskite system (Sr,Ba)(Mn,Ti)O 3 using x-ray and neutron pair distribution function (PDF) analysis, polarized neutron scattering, and muon spin relaxation (μSR) techniques. The atomic PDF analysis reveals widespread nanoscale tetragonal distortions of the crystal structure even in the paraelectric phase with average cubic symmetry, corresponding to incipient ferroelectricity in the local structure. Magnetic PDF analysis, polarized neutron scattering, and μSR likewise confirm the presence of short-range antiferromagnetic correlations in the paramagnetic state, which grow in magnitude as the temperature approaches the magnetic transition. We show that these short-range magnetic correlations coincide with a reduction of the tetragonal (i.e., ferroelectric) distortion in the average structure, suggesting that short-range magnetism can play an important role in magnetoelectric and/or magnetostructural phenomena even without genuine long-range magnetic order. The reduction of the tetragonal distortion scales linearly with the local magnetic order parameter, pointing to spontaneous linear magnetoelectric coupling in this system. These findings provide greater insight into the multiferroic properties of (Sr,Ba)(Mn,Ti)O 3 and demonstrate the importance of investigating the local atomic and magnetic structure to gain a deeper understanding of the intertwined degrees of freedom in multiferroics.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Observation of Persistent Zero Modes and Superconducting Vortex Doublets in UTe 2

Superconducting vortices can reveal electron pairing details and nucleate topologically protected states. Yet, vortices of bulk spin-triplet superconductors have never been visualized at the atomic scale. Recently, UTe 2 has emerged as a prime spin-triplet superconductor, but its superconducting order parameter is elusive, and whether time-reversal symmetry (TRS) is broken remains unsettled. Here, in this work, we visualize vortices on the (011) surface of ultraclean UTe 2 single crystals (T c = 2.1 K) using scanning tunneling microscopy (STM). We introduce $\frac{d^{2}𝐼}{d𝑉^{2}}$ imaging as an effective technique for vortex visualization in superconductors with substantial residual zero-energy density of states (DOS), as in UTe 2 . Anisotropic single-flux-quantum vortices, with coherence lengths of ∼12 nm (4 nm) parallel (perpendicular) to the a -axis, form a triangular vortex lattice (VL) under a small out-of-plane magnetic field. The invariance of vortex structures and VL under changes of field polarity and cooling history strongly supports time-reversal invariant superconductivity under zero field. At vortex cores (VCs), nonsplit, spectrally sharp zero-bias conductance peaks (ZBPs) persist up 8 T that are consistent with symmetry-protected Majorana zero modes (MZMs) in a topological vortex line. Close examination of vortex structures reveals a mirror-asymmetric doublet─one with ZBPs and another with an enhanced apparent gap, possibly originating from a field-induced multicomponent order parameter.

UTe2↗
DOE OSTI2026

Conditional diffusion machine-learning framework for mapping valence electron distribution from convergent beam electron diffraction

Quantitative convergent beam electron diffraction (CBED) enables determination of aspherical valence electron distributions through refinement of low-order structure factors, which are highly sensitive to chemical bonding and charge density variations. However, conventional quantitative CBED (QCBED) requires solving a highly nonlinear inverse problem with many coupled parameters, and computationally intensive dynamical diffraction calculations, making it time-consuming and difficult to apply to complex systems. More broadly, reconstructing charge density and orbital electron distribution from diffraction data has long been a central challenge in both x-ray and electron crystallography. Here, in this study, we introduce an artificial-intelligence (AI)-based framework that replaces traditional refinement with a data-driven inverse solver. Using a large synthetic CBED dataset generated by Bloch-wave simulations, we train a conditional diffusion model to directly infer crystal structural parameters and multipole density formalism parameters, and hence valence electron distributions, from CBED patterns alone. By learning from forward simulations across realistic parameter space, the model effectively solves the inverse problem. Compared with direct regression approaches, the diffusion-based framework provides posterior parameter distributions for rigorous uncertainty quantification while preserving quantitative fidelity and reducing analysis time by orders of magnitude. By eliminating the need for external single-crystal x-ray diffraction data and complex nonlinear refinement, this approach enables practical, high-throughput, and in situ quantitative CBED, enabling real-time mapping of valence electron distributions and their correlation with functional responses in quantum and energy materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Atomic-Scale Andreev Probe of Unconventional Superconductivity

Recent emergence of low-dimensional unconventional superconductors and their exotic interface properties calls for new approaches to probe the pairing symmetry, a fundamental and frequently elusive property of the superconducting condensate. Here, we introduce the unique capability of tunneling Andreev reflection (TAR) to probe unconventional pairing symmetry, utilizing the sensitivity of this technique to specific Andreev reflections. Specifically, suppression of the lowest-order Andreev reflection due to quantum interference but emergence of the higher-order Andreev processes provides direct evidence of the sign-changing order parameter in the paradigmatic FeSe superconductor. Furthermore, TAR spectroscopy also reveals two superconducting gaps, points to a possibility of a nodal gap structure, and directly confirms that superconductivity is locally suppressed along the nematic twin boundary, with preferential and near-complete suppression of the larger energy gap. Furthermore, our findings therefore enable new, atomic-scale insight into microscopic, inhomogeneous, and interfacial properties of emerging quantum materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

The NuMI Flux Prediction at ICARUS

The Deep Underground Neutrino Experiment (DUNE) is a next-generation long-baseline neutrino oscillation experiment seeking to probe fundamental symmetries within the structure of the Pontecorvo-Maki-Nakagawa-Sakata (PMNS) mixing matrix, and perform precision measurements its parameters including the neutrino mass ordering via the sign of $\Delta m^2_{31}$, and the charge-parity violating phase, $\delta_{CP}$. To make these measurements with high precision, DUNE will require external $\nu$-Ar scattering cross section data as a crucial input to the oscillation fit. Imaging Cosmic And Rare Underground Signals (ICARUS) is a 476 t liquid argon neutrino detector located at Fermi National Accelerator Laboratory (FNAL) where it is serving as the far detector for the Short-Baseline Neutrino (SBN) program along the Booster Neutrino Beam (BNB) axis. ICARUS additionally lies 795 m downstream and 100.1 mrad off-axis of the Neutrinos at the Main Injector (NuMI) neutrino beam. From this position, ICARUS is exposed to a large flux of NuMI (anti-)electron and (anti-)muon neutrinos, and poses a unique opportunity to provide high-statistics measurements of quasi-elastic and single pion-production cross sections for four neutrino flavors ($\nu_{\mu}$, $\nu_{e}$, $\bar{\nu}_{\mu}$, $\bar{\nu}_{e}$). This dissertation is centered around accurately characterizing the models and estimating their precision for use in making these measurements. This includes identifying major sources of uncertainty in the models such that they can be properly propagated to the cross section measurements. Specifically, this work focused on the model of the NuMI beamline and its impact on the neutrino fluxes, but also delved into the detector response model and its impact on reconstructed observables in the detector. Significant efforts were made to improve the characterization to enhance precision and thus reduce the level of propagated uncertainty. In particular, the NuMI flux was determined to be composed of 57% $\nu_{\mu}$, 38% $\bar{\nu}_{\mu}$, 3% $\nu_{e}$, and 2% $\bar{\nu}_{e}$ while the horns are operating in the positive-particle focusing configuration. The total uncertainty on the $\nu_{\mu} + \bar{\nu}_{\mu}$ ($\nu_{e} + \bar{\nu}_{e}$) flux while operating in the forward horn operating mode was determined to be 10.84% (9.04%). Compared to the on-axis flux, mesons that eventually decay to neutrinos more frequently reinteract within the NuMI structure, resulting in elevated uncertainty as these processes are not well-constrained by existing hadron interaction cross section measurements. Covariance matrices were calculated to propagate the flux uncertainty characterization to NuMI analyses.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2020

Reconfigurable structure and tunable transport in synchronized active spinner materials

Ensembles of actuated colloids are excellent model systems to explore emergent out-of-equilibrium structures, complex collective dynamics, and design rules for the next generation materials. Here, we demonstrate that ferromagnetic microparticles suspended at an air-water interface and energized by an external rotating magnetic field spontaneously form dynamic ensembles of synchronized spinners in a certain range of the excitation field parameters. Each spinner generates strong hydrodynamic flows, and collective interactions of the multiple spinners promote a formation of dynamic lattices. On the basis of experiments and simulations, we reveal structural transitions from liquid to nearly crystalline states in this novel active spinner material and demonstrate that dynamic spinner lattices are reconfigurable, capable of self-healing behavior and that the transport of embedded inert cargo particles can be remotely tuned by the parameters of the external excitation field. Our findings provide insights into the behavior of active spinner materials with reconfigurable structural order and tunable functionalities.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Towards a Deeper Fundamental Understanding of (Al,Sc)N Ferroelectric Nitrides

Density functional theory (DFT) calculations, within the virtual crystal alloy approximation, are performed, along with the development of a Landau-type model employing a symmetry-allowed analytical expression of the internal energy and having parameters determined from first principles, to investigate properties and energetics of Al1-xScxN ferroelectric nitrides in their hexagonal forms. These DFT computations and this model predict the existence of two different types of minima, namely, the fourfold-coordinated wurtzite (WZ) polar structure and a five-fold coordinated paraelectric hexagonal phase (denoted as H5), for any Sc composition up to 40%. The H5 minimum progressively becomes the lowest-energy state within hexagonal symmetry as the Sc concentration increases from 0 to 0.4. Furthermore, the model points to several key findings. Examples include the crucial role of the coupling between polarization and strains to create the WZ minimum, in addition to polar and elastic energies, and that the origin of the H5 state overcoming the WZ phase as the global minimum within hexagonal symmetry when increasing the Sc composition mostly lies in the compositional dependency of only two parameters-one linked to the polarization and another one being purely elastic in nature. Other examples are that forcing Al1-xScxN systems to have no or a weak change in lattice parameters when heating them allows us to reproduce their finite-temperature polar properties well and that a value of the axial ratio close to that of the ideal WZ structure implies a large polarization at low temperatures but not necessarily at high temperatures because of the ordered-disordered character of the temperature-induced formation of the WZ state. Such findings should allow for a better fundamental understanding of (Al,Sc)N ferroelectric nitrides, which may be used to design efficient devices having, e.g., low operating voltages.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Magnetic and transport behaviors of non-centrosymmetric Nd 7 Ni 2 Pd

Crystallographic, magnetic, electrical transport and thermodynamic properties of pseudo-binary Nd 7 Ni 2 Pd compound have been studied using temperature-dependent x-ray powder diffraction and physical property measurements. Compared to the ferromagnetic parent Nd 7 Pd 3 , the ground state of Nd 7 Ni 2 Pd is antiferromagnetic, and it exhibits strong metamagnetism. The measurements indicate two antiferromagnetic transitions in fields less than 8 kOe: a second-order paramagnetic to antiferromagnetic at T N2 = 29 K and a weak first-order antiferromagnetic to antiferromagnetic transition at T N1 = 24.5 K. Here, the compound becomes ferromagnetic in fields of 8 kOe and higher with T C = 30 K. Temperature dependence of lattice parameters is anomalous, most prominently in the basal plane at ~30 K; however, there is no detectable structural distortion or clear volume discontinuity around 25 K, suggesting a significant weakening of the first-order transition when compared to the binary Nd 7 Pd 3 .

36 MATERIALS SCIENCE↗
DOE OSTI2022

Evolution of Bonding and Magnetism via Changes in Valence Electron Count in CuFe 2– x Co x Ge 2

A series of solid solutions, CuFe 2–x Co x Ge 2 (x = 0, 0.2, 0.4, 0.8, and 1.0), have been synthesized by arc-melting and characterized by powder X-ray and neutron diffraction, magnetic measurements, Mössbauer spectroscopy, and electronic band structure calculations. All compounds crystallize in the CuFe 2 Ge 2 structure type, which can be considered as a three-dimensional framework built of fused MGe6 octahedra and MGe 5 trigonal bipyramids (M = Fe and Co), with channels filled by rows of Cu atoms. As the Co content (x) increases, the unit cell volume decreases in an anisotropic fashion: the b and c lattice parameters decrease while the a parameter increases. The changes in all the parameters are nearly linear, thus following Vegard’s law. CuFe 2 Ge 2 exhibits two successive antiferromagnetic (AFM) orderings, corresponding to the formation of a commensurate AFM structure, followed by an incommensurate AFM structure observed at lower temperatures. Additionally, as the Co content increases, the AFM ordering temperature (TN) gradually decreases, and only one AFM transition is observed for x ≥ 0.2. The magnetic behavior of unsubstituted CuFe 2 Ge 2 was found to be sensitive to the preparation method. The temperature-dependent zero-field 57 Fe Mössbauer spectra reveal two hyperfine split components that evolve in agreement with the two consecutive AFM orderings observed in magnetic measurements. In contrast, the field-dependent spectra obtained for fields ≥ 2 T reveal a parallel arrangement of the moments associated with the two crystallographically unique metal sites. Electronic band structure calculations and chemical bonding analysis reveal a mix of strong M–M antibonding and non-bonding states at the Fermi level, in support of the overall AFM ordering observed in zero field. The substitution of Co for Fe reduces the population of the M–M antibonding states and the overall density of states at the Fermi level, thus suppressing the T N value.

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

Microscopic and Macroscopic Characterization of Grain Boundary Energy and Strength in Silicon Carbide via Machine-Learning Techniques

Predicting the properties of grain boundaries poses a challenge because of the complex relationships between structural and chemical attributes both at the atomic and continuum scales. Grain boundary systems are typically characterized by parameters used to classify local atomic arrangements in order to extract features such as grain boundary energy or grain boundary strength. The present work utilizes a combination of high-throughput atomistic simulations, macroscopic and microscopic descriptors, and machine-learning techniques to characterize the energy and strength of silicon carbide grain boundaries. Additionally, a diverse data set of symmetric tilt and twist grain boundaries are described using macroscopic metrics such as misorientation, the alignment of critical low-index planes, and the Schmid factor, but also in terms of microscopic metrics, by quantifying the local atomic structure and chemistry at the interface. These descriptors are used to create random-forest regression models, allowing for their relative importance to the grain boundary energy and decohesion stress to be better understood. Results show that while the energetics of the grain boundary were best described using the microscopic descriptors, the ability of the macroscopic descriptors to reasonably predict grain boundaries with low energy suggests a link between the crystallographic orientation and the resultant atomic structure that forms at the grain boundary within this regime. For grain boundary strength, neither microscopic nor macroscopic descriptors were able to fully capture the response individually. However, when both descriptor sets were utilized, the decohesion stress of the grain boundary could be accurately predicted. These results highlight the importance of considering both macroscopic and microscopic factors when constructing constitutive models for grain boundary systems, which has significant implications for both understanding the fundamental mechanisms at work and the ability to bridge length scales.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Geologic Heterogeneity Controls on Trapping and Migration of CO 2

When CO 2 is injected into sedimentary basins, the fate of the buoyant CO 2 will be determined by how it interacts with the underlying geologic heterogeneities. Here we geologically print a cross-bedded pattern using two different bead sizes, and then conduct flow experiments to observe buoyant flow pathways, migration speed, and immobilized volumes. The amount of buoyant phase trapped under the heterogeneities is observed to vary by two orders of magnitude, with the controlling parameter being the size contrast between the coarse and fine grains that make up the structure. Furthermore, the results allow an estimate of heterogeneity trapping, and show how CO 2 trapping in aquifers can be experimentally evaluated before injection.

58 GEOSCIENCES↗
DOE OSTI2021

Temperature-Dependent Properties of Molten Li 2 BeF 4 Salt Using Ab Initio Molecular Dynamics

Molten lithium tetrafluoroberyllate (Li 2 BeF 4 ) salt, also known as FLiBe, with a 2:1 mixture of LiF and BeF 2 is being proposed as a coolant and solvent in advanced nuclear reactor designs, such as the molten salt reactor or the fluoride salt cooled high-temperature reactor. We present the results on the structure and properties of FLiBe over a wide range of temperatures, 0–2000 K, from high-throughput ab initio molecular dynamics simulation using a supercell model of 504 atoms. The variations in the local structures of solid and liquid FLiBe with temperature are discussed in terms of a pair distribution function, coordination number, and bond angle distribution. The temperature-dependent electronic structure and optical and mechanical properties of FLiBe are calculated. The optical and mechanical property results are reported for the first time. The results above and below the melting temperature (~732 K) are compared with the experimental data and with data for crystalline FLiBe. The electronic structure and interatomic bonding results are discussed in correlation with the mechanical strength. A novel concept of total bond order density (TBOD), an important quantum mechanical parameter, is used to characterize the internal cohesion and strength in the simulated models. The results show a variation in the rate of change in properties in solid and liquid phases with anomalous behavior across the melting region. The observed trend is the decrease in mechanical strength, band gap, and TBOD in a nonlinear fashion as a function of temperature. The refractive index shows a surprising minimum at 850 K, among the tested temperatures, which lies above the melting point. These findings provide a new platform to understand the interplay between the temperature-dependent structures and properties of FLiBe salt.

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

Predicting interface structure using the minima hopping method

Here, we adapt the minima hopping method (MHM) to the problem of interfacial structure prediction and apply it to study a canonical problem, the tilt grain boundaries in SrTiO 3 . Our method employs a hybrid approach by first exploring the potential energy surface (PES) of different grain boundary samplings with an empirical force field, among which the fifteen candidates with lower energies are then refined using ab initio density functional theory (DFT) calculations. During the exploratory stage, we bias the search using a local order parameter to primarily sample various reconstructions in the vicinity of the interface, while preserving the crystallinity of the bulk regions. We further enhance the search by incorporating initial structures with rigid body displacements to account for translational variations between bulk phases, enabling the MHM to effectively generate both stoichiometric and nonstoichiometric SrTiO 3 Σ⁢3(111)[110] and Σ⁢3(112)[110] grain boundaries. From an algorithmic standpoint, MHM outperforms earlier studies based on genetic algorithms (GA) by identifying more stable interfacial structures of several SrTiO 3 grain boundaries. The performance of the present implementation of the MHM approach is primarily limited by exploring an approximate description of the PES with a rather simple Buckingham potential. This limitation leads to variations in performance when compared to approaches utilizing more advanced surrogate PES models, such as direct DFT-PES sampling or GA with the embedded atom method (EAM). Despite the present limitations, the MHM approach is able to yield interfacial structures with comparable or lower interfacial energies in specific cases, such as Σ⁢3(111)[110] Γ=1, ±0.5 and Σ⁢3(112)[110] Γ= ±1, −2, underscoring the robustness of the MHM approach even with a simple approximation of the DFT PES. The MHM interfacial structure prediction method thus offers an efficient approach to understanding the grain boundaries and heterointerfaces at the atomic scale, providing an important prerequisite for effective materials design.

density functional theory↗
DOE OSTI2026

Design, Processing, and Properties of WTaCrV-Hf Multi-principal Element Alloys

Refractory multi-principal element alloys are candidates for high-temperature structural components due, in part, to their high strength and high melting points. Single-phase materials are initially preferred for isotropic material properties as a function of time and temperature in service conditions. This work outlines a computational rank-ordering and experimental validation methodology for single-phase body-centered-cubic phase stability in WTaCrV-Hf alloys using order–disorder transition temperature. Eight compositions were fabricated by arc-melting and heat-treated at 1400 °C for 24 hrs. X-ray diffraction, energy-dispersive x-ray spectroscopy, and Vickers hardness testing showed alloys with order–disorder transition temperatures below 600 °C formed a single-phase body-centered-cubic structure during solidification and remained single-phase after heat-treatment. The sample possessing the lowest order–disorder transition temperature exhibited slip traces suggestive of room-temperature plastic deformation under Vickers indentation, with both heat-treated single-phase samples exhibiting hardnesses over 800 HV with little cracking compared to tungsten. These results establish order–disorder transition temperature as a viable predictive parameter for multi-principal element alloy phase stability. The methodology outlined in this work provides a framework for future design, fabrication, and characterization of high-temperature structural multi-principal element alloys.

CALPHAD↗