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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 1,027 records · Page 57
All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

Hydrogen passivation of titanium impurities in silicon: Effect of doping conditions

While the contamination of solar silicon by fast diffusing transition metals can be now limited through gettering, much attention has been drawn to the slow diffusing species, especially the early 3d and 4d elements. To some extent, hydrogen passivation has been successful in healing many deep centers, including transition metals in Si. Recent deep-level transient spectroscopy (DLTS) measurements concerning hydrogen passivation of Ti revealed the existence of at least four electrical levels related to Ti{sub i}H{sub n} in the upper-half of the gap. These findings challenge the existing models regarding both the current level assignment as well as the structure/species involved in the defects. We revisit this problem by means of density functional calculations and find that progressive hydrogenation of interstitial Ti is thermodynamically stable in intrinsic and n-doped Si. Full passivation may not be possible to attain in p-type Si as Ti{sub i}H{sub 3} and Ti{sub i}H{sub 4} are metastable against dissociation and release of bond-centered protons. All DLTS electron traps are assigned, namely, E40′ to Ti{sub i}H(-/0), E170′ to Ti{sub i}H{sub 3}(0/+), E(270) to Ti{sub i}H{sub 2}(0/+), and E170 to Ti{sub i}H(0/+) transitions. Ti{sub i}H{sub 4} is confirmed to be electrically inert.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Algorithm advances and applications of time‐dependent first‐principles simulations for ultrafast dynamics

Abstract Far from equilibrium phenomenon is a central theme of contemporary material research. Such phenomenon can exhibit itself in atomic structure and dynamics, but very often it also happens as non‐equilibrium phenomenon in the electronic structure. In ab initio material simulation, density functional theory (DFT) has played an essential role in studying electronic ground state problems. For excited states, besides many‐body perturbation theory, another powerful tool is the time dependent DFT (TDDFT) method. In particular, the real‐time TDDFT (rt‐TDDFT) method can be used to simulate many non‐equilibrium phenomena directly. Here we introduce our works on some algorithm advances based on our recently rt‐TDDFT method. This method uses the plane‐wave basis set, and significantly accelerates its efficiency by increasing the time step from 0.1–1 as in traditional methods to 0.2–0.5 fs. The noncollinear magnetic moments and spin–orbit coupling have also been included in our rt‐TDDFT method. Furthermore, a Boltzmann‐TDDFT algorithm has been developed to solve the hot carrier overheating problem in Ehrenfest dynamics, and a natural orbital branching algorithm has been developed to overcome the mean‐field approximation in Ehrenfest dynamics nuclear trajectory, thus allows stochastic multiple paths in chemical reactions. Utilizing these methods, we have studied the photoinduced ultrafast demagnetization, ultrafast phase transition, energy transfer between plasmon and hot carriers, as well as the high‐energy ion implantation and low‐energy atomic diffusion in semiconductors. We believe the tools as the ones introduced here can enable us to study a wide range of phenomena which are of great interest in modern day material research. This article is categorized under: Structure and Mechanism > Computational Materials Science Electronic Structure Theory > Ab Initio Electronic Structure Methods Electronic Structure Theory > Density Functional Theory

Liu, Wen‐Hao↗
DOE OSTI2021

Rare Event Sampling Improves Mercury Instability Statistics

Due to the chaotic nature of planetary dynamics, there is a non-zero probability that Mercury's orbit will become unstable in the future. Previous efforts have estimated the probability of this happening between 3 and 5 billion years in the future using a large number of direct numerical simulations with an N-body code, but were not able to obtain accurate estimates before 3 billion years in the future because Mercury instability events are too rare. In this paper we use a new rare-event sampling technique, Quantile Diffusion Monte Carlo (QDMC), to estimate that the probability of a Mercury instability event in the next 2 billion years is approximately 10 –4 in the REBOUND N-body code. We show that QDMC provides unbiased probability estimates at a computational cost of up to 100 times less than direct numerical simulation. QDMC is easy to implement and could be applied to many problems in planetary dynamics in which it is necessary to estimate the probability of a rare event.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Preconditioners for multiphase poromechanics with strong capillarity

This paper aims to enhance the performance of Newton–Krylov solvers for coupled poromechanical problems with two-phase flow. In particular, we investigate the impact of capillary pressure on preconditioning strategies. Capillarity complicates the coupling between the solid deformation and fluid pressure degrees of freedom, as well as increases the nonlinearity of the system. Depending on the capillary pressure relation used in the constitutive formulation, the flow equations may exhibit a spectrum of advection-dominated to diffusion-dominated behavior. We propose preconditioning approaches that account for this behavior and lead to robust numerical performance within a broad range of regimes.

42 ENGINEERING↗
DOE OSTI2024

Chaotic LLM billiards

Abstract We study null geodesics of the ten-dimensional LLM geometries. In particular, we show that there are a subset of these null geodesics that are confined to the LLM plane. The effective dynamics of these in-plane geodesics is that of a Hamiltonian system with two degrees of freedom (a phase space of dimension 4). We show that these are chaotic. In the two-coloring of the LLM plane, if they start in the empty region, they cannot penetrate the filled region and viceversa. The dynamical problem is therefore very similar to that of a billiards problem with fixed obstacles. We study to what extent LLM geometries with many droplets may be treated as an incipient black hole and draw analogies with the fuzzball proposal. We argue that for in-plane null geodesics deep in the interior of a region with a lot of droplets, in order to exit towards theAdSboundary they will need to undergo a process that resembles diffusion. This mechanism can account for signals getting lost in the putative black hole for a very long time.

Physics↗
DOE OSTI2021

DeepShadows: Separating low surface brightness galaxies from artifacts using deep learning

Searches for low-surface-brightness galaxies (LSBGs) in galaxy surveys are plagued by the presence of a large number of artifacts (e.g., objects blended in the diffuse light from stars and galaxies, Galactic cirrus, star-forming regions in the arms of spiral galaxies, etc.) that have to be rejected through time consuming visual inspection. In future surveys, which are expected to collect hundreds of petabytes of data and detect billions of objects, such an approach will not be feasible. We investigate the use of convolutional neural networks (CNNs) for the problem of separating LSBGs from artifacts in survey images. We take advantage of the fact that we have available a large number of labeled LSBGs and artifacts from the Dark Energy Survey, that we use to train, validate, and test a CNN model. That model, which we call DeepShadows , achieves a test accuracy of 92.0%, a significant improvement relative to feature-based machine learning models. We also study the ability to use transfer learning to adapt this model to classify objects from the deeper Hyper-Suprime-Cam survey, and we show that after the model is retrained on a very small sample from the new survey, it can reach an accuracy of 87.6%. Finally, these results demonstrate that CNNs offer a very promising path in the quest to study the low-surface-brightness universe.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2019

Nonisothermal Free-Molecular Flow of Gas in an Elliptic Channel with a Circular Cylindrical Element Inside

The linearized problem of free-molecular gas flow in a long elliptic channel with a circular cylindrical element inside has been solved in the kinetic approximation. The flow in the channel is caused by temperature and pressure drops between its ends. The Boltzmann kinetic equation for collisionless gas has been used as a basic equation, and the boundary condition has been set in terms of the diffuse reflection model. The distribution of the mass velocity of the gas over the cross section of the channel has been obtained. The mass flow rate of the gas in the channel versus the temperature and pressure drops between its ends has been calculated. It has been found that the mass flow of the gas substantially depends on the radius of the inner cylinder.

42 ENGINEERING↗
DOE OSTI2026

Searching for the Most Harmful Field Errors in the HSR IR Superconducting Magnets

In this project, we improve beam stability for the Electron-Ion Collider. Magnetic field errors can reduce beam stability, making it essential to identify the field errors that have the greatest impact on accelerator performance. However, this is particularly challenging because beam stability depends on the complex interactions of many magnetic field errors, resulting in a high-dimensional and nonlinear optimization problem. We determine which field errors are the most influential for the large physical aperture superconducting magnet B2PF, a critical magnet in the Interaction Region (IR) in the Hadron Storage Ring (HSR). We complete and analyze nearly 30,000 simulations on the Brookhaven National Laboratory Linux Cluster by varying 18 nonlinear magnetic field errors. We evaluate beam stability using the dynamic aperture and the tune diffusion. We identify the field errors that most strongly influence beam stability and establish quantitative field error tolerances that improve accelerator performance.

43 PARTICLE ACCELERATORS↗
DOE OSTI2016

SOLAR ATMOSPHERIC MAGNETIC ENERGY COUPLING: BROAD PLASMA CONDITIONS AND SPECTRUM REGIMES

Solar variability investigations that include magnetic energy coupling are paramount to solving many key solar/stellar physics problems, particularly for understanding the temporal variability of magnetic energy redistribution and heating processes. Using three years of observations from the Solar Dynamics Observatory ’ s Atmospheric Imaging Assembly and Heliosemic Magnetic Imager, we measured radiative and magnetic fluxes from gross features and at full-disk scales, respectively. Magnetic energy coupling analyses support radiative flux descriptions via the plasma heating connectivity of dominant (magnetic) and diffuse components, specifically of the predominantly closed-field corona. Our work shows that this relationship favors an energetic redistribution efficiency across large temperature gradients, and potentially sheds light on the long-standing issue of diffuse unresolved low corona emission. The close connection between magnetic energy redistribution and plasma conditions revealed by this work lends significant insight into the field of stellar physics, as we have provided possible means for probing distant sources in currently limited and/or undetectable radiation distributions.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Assessment of diffuse-interface methods for compressible multiphase fluid flows and elastic-plastic deformation in solids

This work describes three diffuse-interface methods for the simulation of immiscible, compressible multiphase fluid flows and elastic-plastic deformation in solids. The first method is the localized-artificial-diffusivity approach of Cook, Subramaniam et al., and Adler and Lele, in which artificial diffusion terms are added to the individual phase mass fraction transport equations and are coupled with the other conservation equations. The second method is the gradient-form approach that is based on the quasi-conservative method of Shukla et al., in which the diffusion and sharpening terms (together called regularization terms) are added to the individual phase volume fraction transport equations and are coupled with the other conservation equations. The third approach is the divergence-form approach that is based on the fully conservative method of Jain et al., in which the regularization terms are added to the individual phase volume fraction transport equations and are coupled with the other conservation equations. In the present study, all three diffuse-interface methods are used in conjunction with a four-equation, multicomponent mixture model, in which pressure and temperature equilibria are assumed among the various phases. The primary objective of this work is to compare these three methods in terms of their ability to: maintain constant interface thickness throughout the simulation; conserve mass, momentum, and energy; and maintain accurate interface shape for long-time integration. The second objective of this work is to consistently extend these methods to model interfaces between solid materials with strength. To assess and compare the methods, they are used to simulate a wide variety of problems, including (1) advection of an air bubble in water, (2) shock interaction with a helium bubble in air, (3) shock interaction and the collapse of an air bubble in water, and (4) Richtmyer–Meshkov instability of a copper–aluminum interface. The current work focuses on comparing these methods in the limit of relatively coarse grid resolution, which illustrates the true performance of these methods. In conclusion, this is because it is rarely practical to use hundreds of grid points to resolve a single bubble or drop in large-scale simulations of engineering interest.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2016

Modeling the Effect of Evaporative Flux and Colloidal Aggregation on Crud Deposition

During the last few years lot of research has been conducted to investigate and predict the Crud deposition in PWRs. One of the common findings of various experimental and computational studies is that thickness or amount of crud deposits is directly related to evaporative flux maps. Evaporation driven deposition profile on the surfaces takes different forms, i.e. from ring to disk shapes during initial stages and in the form of porous to impervious continuous layers covering the hot fuel surface at the later stages. The amount and thickness of these deposits although are directly related to evaporative flux, the relationship is much complex and can be dependent upon several other factors. A popular problem relating evaporative flux to particulate deposition has been well studied in the form of drying of sessile colloidal drops. It was proposed that, this phenomenon is due to a geometrical constraint: the free surface, constrained by a pinned contact line squeezes the fluid outwards to compensate for evaporative losses and thereby transporting particles to the contact line. Later on a quantitative relationship between evaporative flux and deposition rate was proposed and validated by the same group, which showed power-law relationship. Deposition studies conducted with controlled concentration of particles with subcooled nucleate boiling also showed a power-law relationship rather than a simpler linear relationship whereas physics of evaporation would tend to concentrate particles at linear rate. In a typical subcooled nucleate boiling system, bubble growth and departure time is of the order 1-2 ms, measured experimentally. Diffusion time constant for dilute spherical metallic colloids such as crud particulates, generally present as particulate in process piping, range from 0.0025-2.5 sec in water for a size range 0.1-1.0 μm. Colloidal behavioral characteristics during the growth of bubbles can be computed with escape time constant at collision, which is dependent on effective Hamaker constant. For minimum effective Hamaker constant of Hematite is -2.5 kT and diffusion time constant τ = 0.0025 sec, escape time constant is computed as Kramer rule, τexp[A/kT] magnitude is 0.03 sec or 30 ms. This clearly indicates that evaporation will cause particles to come together and they cannot escape at a fast enough rate which would lead them to form agglomerates. Therefore both effects of evaporative flux in conjunction with the agglomeration kinetics must be considered for modeling the crud deposition if the evaporative flux is known. In this paper, we propose a phenomenological model of colloidal transport and aggregation with evaporative flux. The dynamic of particles interactions while drying of sessile colloidal drops is developed by coupling general transport equation with Smoluchowshki Coagulation equation. Crud deposition on the nuclear fuel has been a serious problem with severe consequences in nuclear power plants. In several studies it has been consistently reported that crud deposition is directly related to evaporative flux on the nuclear fuel surfaces. However, it has not been established how to quantify the deposition rates of crud type particulates if the evaporative flux is known. This complex multiphysics problem is similar to coffee-ring effect, where the governing physics is understood more clearly. In this work, a simplified geometry is used to model the effects of evaporative flux acting at a boundary on the colloidal concentration. The effect of this condition on change in concentration is shown numerically. Further, agglomeration is suspected to play a significant role in high evaporative flux such as bubble nucleation. The coagulation kinetics is modeled using uniform particle distribution and the effective total concentration of colloids including original particles and agglomerates is studied. Once this model is validated with a simple separate effect experiments, it can be integrated to large scale PWR models of evaluating evaporative flux and chemistry models developed by Electrical Power Research Institute (EPRI). (authors)

42 ENGINEERING↗
DOE OSTI2016

Theory of multiple quantum dot formation in strained-layer heteroepitaxy

We develop a theory for the experimentally observed formation of multiple quantum dots (QDs) in strained-layer heteroepitaxy based on surface morphological stability analysis of a coherently strained epitaxial thin film on a crystalline substrate. Using a fully nonlinear model of surface morphological evolution that accounts for a wetting potential contribution to the epitaxial film's free energy as well as surface diffusional anisotropy, we demonstrate the formation of multiple QD patterns in self-consistent dynamical simulations of the evolution of the epitaxial film surface perturbed from its planar state. The simulation predictions are supported by weakly nonlinear analysis of the epitaxial film surface morphological stability. We find that, in addition to the Stranski-Krastanow instability, long-wavelength perturbations from the planar film surface morphology can trigger a nonlinear instability, resulting in the splitting of a single QD into multiple QDs of smaller sizes, and predict the critical wavelength of the film surface perturbation for the onset of the nonlinear tip-splitting instability. The theory provides a fundamental interpretation for the observations of “QD pairs” or “double QDs” and other multiple QDs reported in experimental studies of epitaxial growth of semiconductor strained layers and sets the stage for precise engineering of tunable-size nanoscale surface features in strained-layer heteroepitaxy by exploiting film surface nonlinear, pattern forming phenomena.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Penning plasma based simultaneous light emission source of visible and VUV lights

In this paper, a laboratory-based penning plasma discharge source is reported which has been developed in two anode configurations and is able to produce visible and VUV lights simultaneously. The developed source has simultaneous diagnostics facility using Langmuir probe and optical emission spectroscopy. The two anode configurations, namely, double ring and rectangular configurations, have been studied and compared for optimum use of the geometry for efficient light emissions and recording. The plasma is produced using helium gas and admixture of three noble gases including helium, neon, and argon. The source is capable to produce eight spectral lines for pure helium in the VUV range from 20 to 60 nm and total 24 spectral lines covering the wavelength range 20–106 nm for the admixture of gases. The large range of VUV lines is generated from gaseous admixture rather from the sputtered materials. The recorded spectrum shows that the plasma light radiations in both visible and VUV range are larger in double ring configuration than that of the rectangular configurations at the same discharge operating conditions. To clearly understand the difference, the imaging of the discharge using ICCD camera and particle-in-cell simulation using VORPAL have also been carried out. The effect of ion diffusion, metastable collision with the anode wall and the nonlinear effects are correlated to explain the results.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2024

Your Clean Graphene is Still Not Clean

Researchers working with thin samples, such as monolayer graphene, are consistently struggling against contamination. Indeed, the problem of hydrocarbon contamination is known from the earliest days of electron microscopy and efforts to reduce this problem are ubiquitous to almost all high-vacuum experiments. Accurate knowledge of the behavior of such contamination is essential for electron beam (e-beam) based atomic fabrication, where it is aspired to select and control matter on an atom-by-atom basis. Here, the vexing question of hydrocarbon contamination on graphene is taken up. Image intensity is used to directly reveal the presence of diffusing hydrocarbons on ostensibly clean graphene. These diffusing hydrocarbons are previously inferred but not directly observed. Surprising dynamic variations of the concentration of these hydrocarbons impels questions about their origin. Here, some possible explanations are presented and some tentative conclusions are drawn. This work updates the conceptual model of “clean graphene” and offers refinements to the description of e-beam induced hydrocarbon deposition.

atomic fabrication↗
DOE OSTI2014

Conjugate heat and mass transfer in the lattice Boltzmann equation method

An interface treatment for conjugate heat and mass transfer in the lattice Boltzmann equation method is proposed based on our previously proposed second-order accurate Dirichlet and Neumann boundary schemes. The continuity of temperature (concentration) and its flux at the interface for heat (mass) transfer is intrinsically satisfied without iterative computations, and the interfacial temperature (concentration) and their fluxes are conveniently obtained from the microscopic distribution functions without finite-difference calculations. The present treatment takes into account the local geometry of the interface so that it can be directly applied to curved interface problems such as conjugate heat and mass transfer in porous media. For straight interfaces or curved interfaces with no tangential gradient, the coupling between the interfacial fluxes along the discrete lattice velocity directions is eliminated and thus the proposed interface schemes can be greatly simplified. Several numerical tests are conducted to verify the applicability and accuracy of the proposed conjugate interface treatment, including (i) steady convection-diffusion in a channel containing two different fluids, (ii) unsteady convection-diffusion in the channel, (iii) steady heat conduction inside a circular domain with two different solid materials, and (iv) unsteady mass transfer from a spherical droplet in an extensional creeping flow. The accuracy and order of convergence of the simulated interior temperature (concentration) field, the interfacial temperature (concentration), and heat (mass) flux are examined in detail and compared with those obtained from the "half-lattice division" treatment in the literature. The present analysis and numerical results show that the half-lattice division scheme is second-order accurate only when the interface is fixed at the center of the lattice links, while the present treatment preserves second-order accuracy for arbitrary link fractions. For curved interfaces, the present treatment yields second-order accurate interior and interfacial temperatures (concentrations) and first-order accurate interfacial heat (mass) flux. An increase of order of convergence by one degree is obtained for each of these three quantities compared with the half-lattice division scheme. The surface-averaged Sherwood numbers computed in test (iv) agree well with published results.

Li, LK↗
DOE OSTI2021

Multi-fidelity Bayesian neural networks: Algorithms and applications

Here we propose a new class of Bayesian neural networks (BNNs) that can be trained using noisy data of variable fidelity, and we apply them to learn function approximations as well as to solve inverse problems based on partial differential equations (PDEs). These multi-fidelity BNNs consist of three neural networks: The first is a fully connected neural network, which is trained following the maximum a posteriori probability (MAP) method to fit the low-fidelity data; the second is a Bayesian neural network employed to capture the cross-correlation with uncertainty quantification between the low- and high-fidelity data; and the last one is the physics-informed neural network, which encodes the physical laws described by PDEs. For the training of the last two neural networks, we first employ the mean-field variational inference (VI) to maximize the evidence lower bound (ELBO) to obtain informative prior distributions for the hyperparameters in the BNNs, and subsequently we use the Hamiltonian Monte Carlo (HMC) method to estimate accurately the posterior distributions for the corresponding hyperparameters. We demonstrate the accuracy of the present method using synthetic data as well as real measurements. Specifically, we first approximate a one- and four-dimensional function, and then infer the reaction rates in one- and two-dimensional diffusion-reaction systems. Moreover, we infer the sea surface temperature (SST) in the Massachusetts and Cape Cod Bays using satellite images and in-situ measurements. Taken together, our results demonstrate that the present method can capture both linear and nonlinear correlation between the low- and high-fidelity data adaptively, identify unknown parameters in PDEs, and quantify uncertainties in predictions, given a few scattered noisy high-fidelity data. Finally, we demonstrate that we can effectively and efficiently reduce the uncertainties and hence enhance the prediction accuracy with an active learning approach, using as examples a specific one-dimensional function approximation and an inverse PDE problem.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2017

Treatment of the polar coordinate singularity in axisymmetric wave propagation using high-order summation-by-parts operators on a staggered grid

In this paper, we develop a high-order finite difference scheme for axisymmetric wave propagation in a cylindrical conduit filled with a viscous fluid. The scheme is provably stable, and overcomes the difficulty of the polar coordinate singularity in the radial component of the diffusion operator. The finite difference approximation satisfies the principle of summation-by-parts (SBP), which is used to establish stability using the energy method. To treat the coordinate singularity without losing the SBP property of the scheme, a staggered grid is introduced and quadrature rules with weights set to zero at the endpoints are considered. Finally, the accuracy of the scheme is studied both for a model problem with periodic boundary conditions at the ends of the conduit and its practical utility is demonstrated by modeling acoustic-gravity waves in a magmatic conduit.

42 ENGINEERING↗