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At least 649 records · Page 36
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Comprehensive demonstration of spin Hall Hanle effects in epitaxial Pt thin films

In this work, we demonstrate a nonlinear Hall effect due to the boundary spin accumulation in Pt films grown on Al 2 O 3 substrates. This Hall effect and the previously demonstrated Hanle magnetoresistance provide a complete picture of the spin-precession control of the spin and charge transport at the boundary of a spin-orbit coupled material, which we refer to as spin Hall Hanle effects (SHHE). We also show that the SHHE can be employed to measure the spin diffusion length, the spin Hall angle, and the spin relaxation time of heavy metal without the need of magnetic interface or the input from other measurements. The comprehensive demonstration of SHHE in such a simple system suggests they may be ubiquitous and needs to be considered for unraveling the spin and charge transport in more complex thin-film structures of spin-orbit coupled materials.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Machine learning prediction of self-diffusion in Lennard-Jones fluids

In this work, different machine learning (ML) methods were explored for the prediction of self-diffusion in Lennard-Jones (LJ) fluids. Using a database of diffusion constants obtained from the molecular dynamics simulation literature, multiple Random Forest (RF) and Artificial Neural Net (ANN) regression models were developed and characterized. The role and improved performance of feature engineering coupled to the RF model development was also addressed. The performance of these different ML models was evaluated by comparing the prediction error to an existing empirical relationship used to describe LJ fluid diffusion. It was found that the ANN regression models provided superior prediction of diffusion in comparison to the existing empirical relationships.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2025

Optimizing energy yield of monolithic perovskite/silicon tandem solar cells in real-world Conditions: The impact of luminescent coupling

Efficient light management is key to maximizing power conversion efficiency (PCE) in monolithic perovskite/silicon tandem solar cells. Achieving peak efficiency requires closely matched current generation in all junctions, especially in integrated configurations. However, real-world conditions vary significantly due to factors such as sunlight spectrum, diffuse-to-direct sunlight ratio, angular distribution of light, subcell temperature coefficients, and ground reflection. This study introduces a comprehensive optical and device simulation to optimize perovskite/silicon tandem cells, considering experimental luminescent coupling (LC) efficiency and its dependence on working conditions, alongside variations in radiative recombination, effect of temperature on absorptivity spectra, and cloud cover. Our results show potential energy yield improvements of up to 1.4 % with LC, based on current perovskite radiative recombination records, and up to 4 % with direct bandgap materials. Although radiative recombination's dependence on excitation intensity reduces output power and requires thicker absorbers, LC compensates for these losses. LC also lowers the optimized bandgap for the perovskite top cell from 1.72 eV to 1.64–1.68 eV, or even lower in regions with redshifted irradiance. Additionally, optimization revealed that thinner silicon bottom cells require a higher perovskite top cell bandgap, impacting the balance between fabrication cost and cell stability.

14 SOLAR ENERGY↗
DOE OSTI2020

Quantifying heavy quark transport coefficients with an improved transport model

We report that the heavy-flavor transport coefficients contain important information on the strong interaction at finite temperatures. The extraction of these numbers from experimental data requires dynamical modeling of heavy-flavor transport that is coupled to realistic medium evolution. Furthermore, meaningful extractions necessitate both a faithful implementation of the physical inputs to be tested and the quantification of model uncertainty. For these purposes, we have developed a partonic transport model LIDO. It has an improved treatment of in-medium parton bremsstrahlung, which has been calibrated to theoretical calculations in a simple medium to reduce modeling uncertainty. Regarding the interaction between heavy quark and the medium, few-body perturbative scatterings are applied to large-momentum transfer (q) processes, while a diffusion equation models the dynamics of small-q processes. Such a separation restricts the explicit use of medium quasi-particles to large-q processes only. Another advantage is that deviations from the leading-order probe-medium coupling can be parametrized as an additional contribution to the diffusion constant. The heavy quark transport coefficients are then extracted with uncertainty estimation from a Bayesian analysis including both the RHIC and the LHC data. The results are found to be consistent with earlier extraction of the light-quark transport coefficients at high momentum and be comparable with lattice calculations of the heavy-flavor diffusion constant in the static limit at low momentum.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2020

Learning and meta-learning of stochastic advection–diffusion–reaction systems from sparse measurements

Physics-informed neural networks (PINNs) were recently proposed in [18] as an alternative way to solve partial differential equations (PDEs). A neural network (NN) represents the solution, while a PDE-induced NN is coupled to the solution NN, and all differential operators are treated using automatic differentiation. Here, we first employ the standard PINN and a stochastic version, sPINN, to solve forward and inverse problems governed by a non-linear advection–diffusion–reaction (ADR) equation, assuming we have some sparse measurements of the concentration field at random or pre-selected locations. Subsequently, we attempt to optimise the hyper-parameters of sPINN by using the Bayesian optimisation method (meta-learning) and compare the results with the empirically selected hyper-parameters of sPINN. In particular, for the first part in solving the inverse deterministic ADR, we assume that we only have a few high-fidelity measurements, whereas the rest of the data is of lower fidelity. Hence, the PINN is trained using a composite multi-fidelity network, first introduced in [12], that learns the correlations between the multi-fidelity data and predicts the unknown values of diffusivity, transport velocity and two reaction constants as well as the concentration field. For the stochastic ADR, we employ a Karhunen–Loève (KL) expansion to represent the stochastic diffusivity, and arbitrary polynomial chaos (aPC) to represent the stochastic solution. Correspondingly, we design multiple NNs to represent the mean of the solution and learn each aPC mode separately, whereas we employ a separate NN to represent the mean of diffusivity and another NN to learn all modes of the KL expansion. For the inverse problem, in addition to stochastic diffusivity and concentration fields, we also aim to obtain the (unknown) deterministic values of transport velocity and reaction constants. The available data correspond to 7spatial points for the diffusivity and 20 space–time points for the solution, both sampled 2000 times. We obtain good accuracy for the deterministic parameters of the order of 1–2% and excellent accuracy for the mean and variance of the stochastic fields, better than three digits of accuracy. In the second part, we consider the previous stochastic inverse problem, and we use Bayesian optimisation to find five hyper-parameters of sPINN, namely the width, depth and learning rate of two NNs for learning the modes. Here, we obtain much deeper and wider optimal NNs compared to the manual tuning, leading to even better accuracy, i.e., errors less than 1% for the deterministic values, and about an order of magnitude less for the stochastic fields.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS1974

Stagnation and downstream viscous shock-layer solutions with radiation and coupled ablation injection

This paper describes a rigorous viscous shock-layer analysis for investigating high energy equilibrium flow fields about blunt axisymmetric bodies. The analysis includes radiation transfer, mass injection, diffusion, and viscous effects. Radiation transfer is calculated with a nongray radiation model that accounts for line and continuum radiation. The analysis can treat all levels of blowing for both stagnation and downstream flow. Results are presented for selected earth entry conditions that demonstrate the essential features of this analysis. Particular emphasis is given to the effects of mass injection on stagnation and downstream flow. Results for both specified and coupled ablation injection are presented.

Moss, J. N.↗
DOE OSTI2025

Integrative mapping reveals molecular features underlying the mechanism of nucleocytoplasmic transport

Nuclear pore complexes (NPCs) enable rapid, selective, and robust nucleocytoplasmic transport. To explain how transport emerges from the system components and their interactions, we used experimental data and theoretical information to construct an integrative Brownian dynamics model of transport through an NPC, coupled to a kinetic model of transport in the cell. The model recapitulates key aspects of transport for a wide range of molecular cargoes, including preribosomes and viral capsids. Our model quantifies how flexible phenylalanine-glycine (FG) repeat proteins create an entropic barrier to passive diffusion and how this barrier is selectively lowered in facilitated diffusion by the many transient interactions of nuclear transport receptors with the FG repeats. Selective transport is enhanced by “fuzzy” multivalent interactions, redundant FG repeat mass, coupling to the energy-dependent RanGTP concentration gradient, and exponential dependence of transport kinetics on the transport barrier. Our model will facilitate rational modulation of the NPC and its artificial mimics.

Raveh, Barak [School of Computer Science and Engin↗
NASA NTRS1994

Diffused ionized gas in the spiral galaxy M31

We present a study of diffuse ionized gas (DIG, or WIM for warm ionized medium) in the nearby spiral M31, based on charge coupled device (CCD) imagery in H alpha and (S II) emission lines. We find that the DIG in M31 contributes 40% of the observed total H alpha luminosity, and at least 20% of the total after correction for extinction. This fraction is constant across the disk of M31. The total H alpha luminosity of M31, corrected for extinction, is about 4.1 x 10(exp 40) ergs/s. This implies a low star formation rate of about 0.35 M solar mass/yr, in agreement with earlier estimates. DIG is concentrated near regions of star formation. The average emission measure (EM) perpendicular to the disk ranges from about 6 pc cm(exp-6) in weaker spiral arms to 15 pc cm(exp-6) in the main spiral arms, with (rare) peak values reaching 50 pc cm(exp-6). Overall, the EM in the main arms is substantially higher than that of DIG in the solar neighborhood, implying higher power requirements per unit area in these regions of M31. However, the strong concentration of DIG near regions of star formation keeps the total area covered by DIG in M31 relatively small, which makes it possible to sustain this gas in spite of the low star formation rate. We argue that the DIG extent in vertical direction in M31 may well be lower than in our Galaxy, because of its low star formation rate. A simple parameterization of the electron distribution then shows that the DIG in the spiral arms may contribute between 15% and 40% of the total atomic gas column. The average electron densities implied by the high EMs reached in some regions seem to indicate a higher thermal pressure in the DIG than in the diffuse H I gas in M31. This pressure in-equilibrium can be avoided if part of the diffuse emissions due to a denser component, as proposed most recently by Miller & Cox, because this would reduce the EM and implied pressures for the actual widespread DIG. Column densities of the ionized gas might then be lower as well. We also show, however, that it is not possible to attribute all of the diffuse emission to a relatively dense component, such as earlier proposed extended low-density H II regions. The DIG in M31 shows an overall (S II)/H alpha intensity ratio of 0.5, significantly higher than in discrete H II regions, and similar to that in other galaxies. This number does not vary with radius in M31. There is a suggestion that (S II)/H alpha intensity may be higher at the lowest detectable emission measures, up to 0.7 or even 1. The discrete source population in M31 also shows a trend toward increasing (S II)/H alpha flux ratios as the sources become more diffuse. Few sources (apart from supernova remnants), however, reach the value of 0.5 found in the DIG as a whole. The distinct spectral signature of the DIG in M31, and its energy requirements favor photoionization of the gas, although it is likely that shock ionization occurs in selected regions.

Walterbos, Rene A. M.↗
NASA NTRS1976

A local diffusion process associated with the sweeping of energetic particles by Io

A local, turbulent diffusion process which may rapidly refill the partial cavity of energetic particles created by Io's passage through a flux tube is discussed. A model is developed of Io's sweeping action on energetic particles in which a wake is formed behind the flux tube threading Io. It is shown to be possible that this wake contains an excess of positive charge, thereby creating an electric field. The particle drift produced by this field, coupled with the density gradient of energetic protons, can generate an instability. It is this instability that is responsible for the turbulent diffusion process. The sweeping of energetic particles is also discussed in relation to particle energy and pitch angle distribution.

Huba, J. D.↗
DOE OSTI2026

On the Ordering Mechanism of Cu + in 2D van der Waals Multiferroic CuCrP 2 S 6

CuCrP 2 S 6 is a van der Waals multiferroic where the tunable Cu + sublattice underpins its exceptional ferroelectric and electronic switching properties. Yet, the microscopic mechanism governing Cu + ordering has remained elusive. Here, we combine single-crystal X-ray and neutron diffraction with pair distribution function analysis to uncover a temperature-driven evolution of Cu + ordering, giving rise to an incommensurate quasi-antipolar phase between the paraelectric and antiferroelectric states. The modulation originates from correlated Cu + occupancy redistribution coupled to breathing distortion of surrounding S 3 triangles, establishing a symmetry-adapted lattice distortion mode. Diffuse scattering persisting over 35 K above the transition confirms that the structural instability follows an order-disorder mechanism. The spontaneous off-centering of Cu + positions CuCrP 2 S 6 as a model platform for correlated order-disorder phenomena in 2D layered ferroics, and provides design principles for next-generation memory and logic devices.

ferroelectrics↗
DOE OSTI2022

Generation of localized reactor point kinetics parameters using coupled neutronic and thermal fluid models for pebble-bed reactor transient analysis

The systems analysis of anticipated operating occurrences and design basis accidents for pebble-bed reactor systems requires knowledge of neutron point kinetics equations (PKE) parameters. Typically, the generation of PKE parameters is performed in a global manner using standalone neutronics calculations, without the inclusion of thermal fluid distributions. We utilize Griffin and Pronghorn for generating global and local PKE parameters which includes the use of thermal fluid distributions to account for localized effects. This work establishes a methodology for calculating PKE parameters for a pebble bed reactor with a coupled neutronics/thermal fluids analysis. PKE parameters generated on a global and local basis are compared against a diffusion solve for a typical load-following transient. Locally-generated neutron kinetic parameters are able to reduce the maximum error in the transient power level from 5% to below 1.5%; along with this, bulk temperature errors were reduced from 12 K to 4 K.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2020

A One‐Dimensional Model for Turbulent Mixing in the Benthic Biolayer of Stream and Coastal Sediments

Abstract In this paper, we develop and validate a rigorous modeling framework, based on Duhamel's Theorem, for the unsteady one‐dimensional vertical transport of a solute across a flat sediment‐water interface (SWI) and through the benthic biolayer of a turbulent stream. The modeling framework is novel in capturing the two‐way coupling between evolving solute concentrations above and below the SWI and in allowing for a depth‐varying diffusivity. Three diffusivity profiles within the sediment (constant, exponentially decaying, and a hybrid model) are evaluated against an extensive set of previously published laboratory measurements of turbulent mass transfer across the SWI. The exponential diffusivity profile best represents experimental observations and its reference diffusivity scales with the permeability Reynolds number, a dimensionless measure of turbulence at the SWI. The depth over which turbulence‐enhanced diffusivity decays is of the order of centimeters and comparable to the thickness of the benthic biolayer. Thus, turbulent mixing across the SWI may serve as a universal transport mechanism, supplying the nutrient and energy fluxes needed to sustain microbial growth, and nutrient processing, in the benthic biolayer of stream and coastal sediments.

Grant, Stanley B.↗
DOE OSTI2022

A combined first principles study of the structural, magnetic, and phonon properties of monolayer CrI3

The first magnetic 2D material discovered, monolayer (ML) CrI3, is particularly fascinating due to its ground state ferromagnetism. However, because ML materials are difficult to probe experimentally, much remains unresolved about ML CrI3’s structural, electronic, and magnetic properties. Here, we leverage Density Functional Theory (DFT) and high-accuracy Diffusion Monte Carlo (DMC) simulations to predict lattice parameters, magnetic moments, and spin–phonon and spin–lattice coupling of ML CrI3. We exploit a recently developed surrogate Hessian DMC line search technique to determine CrI3’s ML geometry with DMC accuracy, yielding lattice parameters in good agreement with recently published STM measurements—an accomplishment given the ~10% variability in previous DFT-derived estimates depending upon the functional. Strikingly, we find that previous DFT predictions of ML CrI3’s magnetic spin moments are correct on average across a unit cell but miss critical local spatial fluctuations in the spin density revealed by more accurate DMC. DMC predicts that magnetic moments in ML CrI3 are 3.62 μB per chromium and -0.145 μB per iodine, both larger than previous DFT predictions. The large disparate moments together with the large spin–orbit coupling of CrI3’s I-p orbital suggest a ligand superexchange-dominated magnetic anisotropy in ML CrI3, corroborating recent observations of magnons in its 2D limit. We also find that ML CrI3 exhibits a substantial spin–phonon coupling of ~3.32 cm-1. Our work, thus, establishes many of ML CrI3’s key properties, while also continuing to demonstrate the pivotal role that DMC can assume in the study of magnetic and other 2D materials.

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

Electrochemical Reactivity of Hydrogen Storage Materials: Exploring Borohydride and Hydrazinium Salt Mixtures

Electrochemical characterization of hydrogen storage materials was conducted in a non-aqueous environment to investigate the direct electrochemical release and consumption of hydrogen and the potential for regeneration. We first address the challenge of minimal solubility of the synthetic precursors, sodium borohydride (NaBH 4 ) and hydrazinium bromide (N 2 H 5 Br), in both organic and inorganic solvents. We next determine and calibrate a reference electrode formulation compatible with our non-aqueous media and analytes that demonstrates a stable reference potential. We employ cyclic voltammetry (CV) to characterize the precursors and mixtures thereof. Each CV peak is assigned to a corresponding electrochemical reaction. Using the rate-dependent CV method and Randles–Ševčík equation, we calculate the diffusion coefficient of each chemical (NaBH 4 and N 2 H 5 Br). Analysis of the CVs, coupled with 11B NMR analysis, reveals a room temperature chemical transformation of NaBH 4 and N 2 H 5 Br mixtures into hydrazine borane (N 2 H 4 BH 3 ). These results are particularly significant, considering the limited information available on the electrochemical characterization of metal borohydride and hydrazinium salt in non-aqueous media. This work establishes a foundation for adapting a non-aqueous electrochemical system to further study the borohydride family of chemistries and to design and develop electrochemical devices for direct electrical and chemical energy interconversion with hydrogen storage materials.

08 HYDROGEN↗
DOE OSTI2020

Evaluation of Engineered Barrier Systems FY20 Report

This report describes research and development (R&D) activities conducted during fiscal year 2020 (FY20) specifically related to the Engineered Barrier System (EBS) R&D Work Package in the Spent Fuel and Waste Science and Technology (SFWST) Campaign supported by the United States (U.S.) Department of Energy (DOE). The R&D activities focus on understanding EBS component evolution and interactions within the EBS, as well as interactions between the host media and the EBS. A primary goal is to advance the development of process models that can be implemented directly within the Generic Disposal System Analysis (GDSA) platform or that can contribute to the safety case in some manner such as building confidence, providing further insight into the processes being modeled, establishing better constraints on barrier performance, etc. The FY20 EBS activities involved not only modeling and analysis work, but experimental work as well. Despite delays to some planned activities due to COVID-19 precautions, progress was made during FY20 in multiple research areas and documented in this report as follows: (1) EBS Task Force: Task 9/FEBEX Modeling Final Report: Thermo-Hydrological Modeling with PFLOTRAN, (2) preliminary sensitivity analysis for the FEBEX in-situ heater test, (3) cement-carbonate rock interaction under saturated conditions: from laboratory to modeling, (4) hydrothermal experiments, (5) progress on investigating the high temperature behavior of the uranyl-carbonate complexes, (6) in-situ and electrochemical work for model validation, (7) investigation of the impact of high temperature on EBS bentonite with THMC modeling, (8) sorption and diffusion experiments on bentonite, (9) chemical controls on montmorillonite structure and swelling pressure, (10) microscopic origins of coupled transport processes in bentonite, (11) understanding the THMC evolution of bentonite in FEBEX-DP—coupled THMC modeling, (12) modeling in support of HotBENT, an experiment studying the effects of high temperatures on clay buffers/near-field, and (13) high temperature heating and hydration column test on bentonite.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
NASA NTRS1975

Development of processing procedures for advanced silicon solar cells

Ten ohm-cm silicon solar cells, 0.2 mm thick, were produced with short circuit current efficiencies up to thirteen percent and using a combination of recent technical advances. The cells were fabricated in conventional and wraparound contact configurations. Improvement in cell collection efficiency from both the short and long wavelengths region of the solar spectrum was obtained by coupling a shallow junction and an optically transparent antireflection coating with back surface field technology. Both boron diffusion and aluminum alloying techniques were evaluated for forming back surface field cells. The latter method is less complicated and is compatible with wraparound cell processing.

Scott-Monck, J. A.↗
NASA NTRS1976

A model study of diurnal behavior of the ionosphere and the protonosphere coupling

A new method to study dynamic behavior of the ionosphere-protonosphere coupling within the plasmasphere is developed and used to calculate ion distributions above 500 km using observed electron densities at 500 km. The method is based on the relation between the total magnetic flux tube content of H(+) above some reference height (e.g., 3000 km) and the H(+) flux at that height, which is uniquely determined by the coupled momentum and continuity equations for the quasi-steady state. The O(+) profile is perturbed from diffusive equilibrium only by ion drag with H(+). The time dependency is taken into account by applying self-consistent boundary conditions which are obtained from the solution of the time-dependent equation for the tube content of H(+). Calculations are carried out for two models. The first model deals with the ion dynamics in a tube of force which rotates with the earth. In the second model, effects of the cross-L plasma drifts are considered. Both models produce diurnal variations of H(+) and O(+) densities near 1000 km similar to observational results.

Marubashi, K.↗
NASA NTRS1979

Influence of the space environment on some materials processing phenomena

The influence of the space environment on materials processing phenomena is studied by applying the principles of physical similarity to a system E on Earth and a system S in the microgravity environment of space. If these systems can be characterized by a set of dimensionless groups, then they are similar if corresponding members of the set are equal for E and S. Similarity is often impractical or impossible if Q is larger than a few samples. For example, there is a simple law of similarity for an isothermal liquid zone floating between inert solids; however, similarity is lost if the zone becomes nonisothermal. A molten zone during crystal growth is so complex that a complete set cannot be identified with certainty. A second example is double-diffusive convection during unidirectional solidification of a binary alloy. Results show that buoyancy driven fluid dynamical instabilities couple with constitutionally related instabilities quite differently in E and S.

Sekerka, R. F.↗