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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 OSTI2022

Efficient machine-learning model for fast assessment of elastic properties of high-entropy alloys

We combined descriptor-based analytical models for stiffness-matrix and elastic-moduli with mean-field methods to accelerate assessment of technologically useful properties of high-entropy alloys, such as strength and ductility. Model training for elastic properties uses Sure-Independence Screening (SIS) and Sparsifying Operator (SO) method yielding an optimal analytical model, constructed with meaningful atomic features to predict target properties. Computationally inexpensive analytical descriptors were trained using a database of elastic properties determined from density functional theory for binary and ternary subsets of Nb-Mo-Ta-W-V refractory alloys. The optimal Elastic-SISSO models, extracted from an exponentially large feature space, give an extremely accurate prediction of target properties, similar to or better than other models, with some verified from existing experiments. Here we also show that electronegativity variance and elastic-moduli can directly predict trends in ductility and yield strength of refractory HEAs, and reveals promising alloy concentration regions.

36 MATERIALS SCIENCE↗
DOE OSTI2011

Time evolution of decay of two identical quantum particles

An analytical solution for the time evolution of decay of two identical noninteracting quantum particles seated initially within a potential of finite range is derived using the formalism of resonant states. It is shown that the wave function, and hence also the survival and nonescape probabilities, for factorized symmetric and entangled symmetric or antisymmetric initial states evolve in a distinctive form along the exponentially decaying and nonexponential regimes. Our findings show the influence of the Pauli exclusion principle on decay. We exemplify our results by solving exactly the s-wave {delta} shell potential model.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

Carrier Lifetimes in a I I I - V - N Intermediate-Band Semiconductor

Here we use transient absorption spectroscopy to measure carrier lifetimes in the multiband semiconductor GaP y As 1-x-y N x . These measurements probe the electron populations in the conduction band, intermediate band, and valence band as a function of time after an excitation pulse. Following photoexcitation of GaP 0.32 As 0.67 N 0.01 , we find that the electron population in the conduction band decays exponentially with a time constant τ CB =23 ps. The electron population in the intermediate band exhibits bimolecular recombination with recombination constant r = 2×10 -8 cm 3 /s. In our experiment, an optical pump pulse excites electrons from the valence band to the intermediate and conduction bands, and the change in interband absorption due to absorption saturation and induced absorption is probed with a delayed white-light pulse. We model the optical properties of our samples using the band anticrossing model to extract carrier densities as a function of time. Finally, these results not only identify the short minority-carrier lifetime as a key factor affecting the performance of GaP y As 1-x-y N x -based intermediate-band solar cells but also provide guidance on ways to address this issue.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

TU-F-18A-07: To Explore the More Realistic Energy Responses of the In-Depth Photon Counting Detectors

Purpose: We study the effect of the secondary photon events on modeling the energy response functions of the In-depth photon counting X-ray detectors (PCXD) and the potential impact of the spectral distortion on material decompositions. Methods: Square-shape wafers of three potential PCXD materials were constructed (5-by-20-by-30 mm{sup 3} for Si, 4-by-20-by-5 mm{sup 3} for GaAs and 4-by-20-by-3 mm{sup 3} for CdTe), with pixel size of 5-by-4 mm{sup 2} for Si and 5-by-5 mm{sup 2} for GaAs and CdTe. The depth direction (z-direction) was segmented into 5 layers with exponentially increasing thicknesses of each layer. X-rays from 10keV to 120keV with 20000 photons per keV bin was simulated to characterize the energy response function of each PCXD using Geant4. Secondary photons events were recorded and we omitted the photons exiting the detector. The Energy Response Functions (ERFs) from the Monte Carlo (MC) simulations were compared with those from a semi-ideal model developed earlier. Results: For Si, detection of secondary events in the center detector were minimal due to the long aspect ratio of the detector, which results in the agreement between the theoretical prediction and the MC simulation with and without the secondary photons. For CdTe, the secondary photons captured by the center pixel were important, leading to obvious disagreement between the analytical and the simulated ERF. After correction for secondary events, the two curves were more similar except for the escape peaks which are not correctly portrayed by the semi-ideal model. For GaAs, the behavior is in between Si and CdTe. Conclusion: Given the complexity of the In-Depth PCXD's geometry, the uniform semi-ideal model does not fully characterize the ERF at each layer. Therefore, more realistic models need to be explored for better modeling of the spectral distortion.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2017

Interfacial and Alloying Effects on Activation of Ethanol from First-Principles

Here, we present a first-principles density-functional theory study of ethanol activation at oxide/Rh(111) interface and the alloying effect on mitigating carbon deposition, which are essential to direct ethanol fuel cell (DEFC) anode reaction and steam reforming of ethanol (SRE) reaction. Our calculated results show that charge can transfer from Rh(111) substrate to MO x chain (e.g., MoO 3 and MnO 2 ), or from MO x chain (e.g., MgO, SnO 2 , ZrO 2 , and TiO 2 ) to Rh(111) substrate. The OH-binding strength is increased exponentially with M δ+ charge ranging from 1.4 to 2.2, which renders MnO 2 /Rh(111) and MgO/Rh(111) interfaces weaker OH-binding, and thereby enhanced oxidizing functionality of OH* for promoting ethanol oxidation reaction (EOR) at DEFC anode. For efficient C–C bond breaking, a large number of Rh ensemble sizes are critically needed at the interface of MO x /Rh(111). We found that Rh 1 Au 3 near surface alloy has the weakest C* and CO* binding, followed by Rh 1 Cu 3 and Rh 1 Pd 3 near surface alloys, while Rh 1 Ir 3 and Rh 1 Ru 3 surface alloys have C* and CO* binding strength similar to that of pure Rh metal. The general implication of this study is that by engineering alloyed structure of weakened C* and CO* binding complemented with metal oxides of weakened OH-binding, high-performance DEFC anode or SRE catalysts can be identified.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Communication: Active space decomposition with multiple sites: Density matrix renormalization group algorithm

We extend the active space decomposition method, recently developed by us, to more than two active sites using the density matrix renormalization group algorithm. The fragment wave functions are described by complete or restricted active-space wave functions. Numerical results are shown on a benzene pentamer and a perylene diimide trimer. It is found that the truncation errors in our method decrease almost exponentially with respect to the number of renormalization states M, allowing for numerically exact calculations (to a few μE{sub h} or less) with M = 128 in both cases. This rapid convergence is because the renormalization steps are used only for the interfragment electron correlation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Facilitating Hydrogen Dissociation over Dilute Nanoporous Ti–Cu Catalysts

The dissociation of H 2 is an essential elementary step in many industrial chemical transformations, typically requiring precious metals. Here, we report a hierarchical nanoporous Cu catalyst doped with small amounts of Ti (npTiCu) that increases the rate of H 2 –D 2 exchange by approximately one order of magnitude compared to the undoped nanoporous Cu (npCu) catalyst. The promotional effect of Ti was measured via steady-state H 2 –D 2 exchange reaction experiments under atmospheric pressure flow conditions in the temperature range of 300–573 K. Pretreatment with flowing H 2 is required for stable catalytic performance, and two temperatures, 523 and 673 K, were investigated. The experimentally determined H 2 –D 2 exchange rate is 5–7 times greater for npTiCu vs the undoped Cu material under optimized pretreatment and reaction temperatures. The H 2 pretreatment leads to full reduction of Cu oxide and partial reduction of surface Ti oxide species present in the as-prepared catalyst as demonstrated using in situ ambient pressure X-ray photoelectron spectroscopy and X-ray absorption spectroscopy. The apparent activation energies and pre-exponential factors measured for H 2 –D 2 exchange are substantially different for Ti-doped vs undoped npCu catalysts. Density functional theory calculations suggest that isolated, metallic Ti atoms on the surface of the Cu host can act as the active surface sites for hydrogen recombination. Furthermore, the increase in the rate of exchange above that of pure Cu is caused primarily by a shift in the rate-determining step from dissociative adsorption on Cu to H/D atom recombination on Ti-doped Cu, with the corresponding decrease in activation entropy that it produces.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2013

The eigenmode perspective of NMR spin relaxation in proteins

We developed in recent years the two-body (protein and probe) coupled-rotator slowly relaxing local structure (SRLS) approach for elucidating protein dynamics from NMR spin relaxation. So far we used as descriptors the set of physical parameters that enter the SRLS model. They include the global (protein-related) diffusion tensor, D{sub 1}, the local (probe-related) diffusion tensor, D{sub 2}, and the local coupling/ordering potential, u. As common in analyzes based on mesoscopic dynamic models, these parameters have been determined with data-fitting techniques. In this study, we describe structural dynamics in terms of the eigenmodes comprising the SRLS time correlation functions (TCFs) generated by using the best-fit parameters as input to the Smoluchowski equation. An eigenmode is a weighted exponential with decay constant given by an eigenvalue of the Smoluchowski operator, and weighting factor determined by the corresponding eigenvector. Obviously, both quantities depend on the SRLS parameters as determined by the SRLS model. Unlike the set of best-fit parameters, the eigenmodes represent patterns of motion of the probe-protein system. The following new information is obtained for the typical probe, the {sup 15}N−{sup 1}H bond. Two eigenmodes, associated with the protein and the probe, dominate when the time scale separation is large (i.e., D{sub 2} ≫ D{sub 1}), the tensorial properties are simple, and the local potential is either very strong or very weak. When the potential exceeds these limits while the remaining conditions are preserved, new eigenmodes arise. The multi-exponentiality of the TCFs is associated in this case with the restricted nature of the local motion. When the time scale separation is no longer large, the rotational degrees of freedom of the protein and the probe become statistically dependent (coupled dynamically). The multi-exponentiality of the TCFs is associated in this case with the restricted nature of both the local and the global motion. The effects of local diffusion axiality, potential strength, and extent of mode-coupling on the eigenmode setup are investigated. We detect largely global motional or largely local motional eigenmodes. In addition, we detect mixed eigenmodes associated with correlated/prograde or anti-correlated/retrograde rotations of the global (D{sub 1}) and local (D{sub 2}) motional modes. The eigenmode paradigm is applied to N−H bond dynamics in the β-sheet residue K19, and the α-helix residue A34, of the third immunoglobulin-binding domain of streptococcal protein G. The largest contribution to the SRLS TCFs is made by mixed anti-correlated D{sub 1} and D{sub 2} eigenmodes. The next largest contribution is made by D{sub 1}-dominated eigenmodes. Eigenmodes dominated by the local motion contribute appreciably to A34 and marginally to K19. Correlated D{sub 1} and D{sub 2} eigenmodes contribute exclusively to K19 and do not contribute above 1% to A34. The differences between K19 and A34 are delineated and rationalized in terms of the best-fit SRLS parameters and mode-mixing. It may be concluded that eigenmode analysis is complementary and supplementary to data-fitting-based analysis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Long-run growth rate in a random multiplicative model

We consider the long-run growth rate of the average value of a random multiplicative process x{sub i+1} = a{sub i}x{sub i} where the multipliers a{sub i}=1+ρexp(σW{sub i}₋1/2 σ²t{sub i}) have Markovian dependence given by the exponential of a standard Brownian motion W{sub i}. The average value (x{sub n}) is given by the grand partition function of a one-dimensional lattice gas with two-body linear attractive interactions placed in a uniform field. We study the Lyapunov exponent λ=lim{sub n→∞}1/n log(x{sub n}), at fixed β=1/2 σ²t{sub n}n, and show that it is given by the equation of state of the lattice gas in thermodynamical equilibrium. The Lyapunov exponent has discontinuous partial derivatives along a curve in the (ρ, β) plane ending at a critical point (ρ{sub C}, β{sub C}) which is related to a phase transition in the equivalent lattice gas. Using the equivalence of the lattice gas with a bosonic system, we obtain the exact solution for the equation of state in the thermodynamical limit n → ∞.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Rare event molecular dynamics simulations of plasma induced surface ablation

The interaction of thermal Ar plasma particles with Si and W surfaces is modeled using classical molecular dynamics (MD) simulations. At plasma energies above the threshold for ablation, the ablation yield can be calculated directly from MD. For plasma energies below threshold, the ablation yield becomes exponentially low, and direct MD simulations are inefficient. Instead, we propose an integration method where the yield is calculated as a function of the Ar incident kinetic energy. Subsequent integration with a Boltzmann distribution at the temperature of interest gives the thermal ablation yield. At low plasma temperatures, the ablation yield follows an Arrhenius form in which the activation energy is shown to be the threshold energy for ablation. Interestingly, equilibrium material properties, including the surface and bulk cohesive energy, are not good predictors of the threshold energy for ablation. The surface vacancy formation energy is better, but is still not a quantitative predictor. An analysis of the trajectories near threshold shows that ablation occurs by different mechanisms on different material surfaces, and both the mechanism and the binding of surface atoms determine the threshold energy.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Single scale cluster expansions with applications to many Boson and unbounded spin systems

We develop a cluster expansion to show exponential decay of correlations for quite general single scale spin systems, as they arise in lattice quantum field theory and discretized functional integral representations for observables of quantum statistical mechanics. We apply our results to the small field approximation to the coherent state correlation functions of the grand canonical Bose gas at negative chemical potential, constructed by Balaban et al. [Ann. Henri Poincaré 11, 151–350 (2010c)], and to N component unbounded spin systems with repulsive two body interaction and massive, possibly complex, covariance. Our cluster expansion is derived by a single application of the Brydges-Kennedy-Abdesselam-Rivasseau interpolation formula.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Lagrangian conditional statistics and flow topology in edge plasma turbulence

Lagrangian statistics and particle transport in edge plasma turbulence are investigated using the Hasegawa–Wakatani model and its modified version. The latter shows the emergence of pronounced zonal flows. Different values of the adiabaticity parameter are considered. The main goal is to characterize the role of coherent structures, i.e., vortices and zonal flows, and their impact on the Lagrangian statistics of particles. Computationally intensive long time simulations following ensembles of test particles over hundreds of eddy turnover times are considered in statistically stationary turbulent flows. The flow topology is characterized using the Lagrangian Okubo–Weiss criterion in order to split the flow into topologically different domains. In elliptic and hyperbolic regions, the probability density functions (PDFs) of the residence time have self-similar algebraic decaying tails. However, in the intermediate regions, the PDFs exhibit exponentially decaying tails. Topologically conditioned PDFs of the Lagrangian velocity, and acceleration and density fluctuations are likewise computed. The differences between the classical Hasegawa–Wakatani system and its modified version are assessed, and the role of zonal flows is highlighted. Here, the density flux spectrum, which characterizes the contributions of different length scales, is studied, and its inertial scaling is found to be in agreement with predictions based on dimensional arguments. Analyzing the angular change of particle tracers at different time scales, corresponding to coarse grained curvature, completes the study, and these multiscale geometric statistics quantify the directional properties of the particle motion in different flow regimes.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2012

ORBITAL-PHASE-DEPENDENT {gamma}-RAY EMISSIONS FROM THE BLACK WIDOW PULSAR

We report on evidence for orbital phase dependence of the {gamma}-ray emission from the PSR B1957+20 black widow system using data from the Fermi Large Area Telescope. We divide an orbital cycle into two regions: one containing the inferior conjunction and the other containing the rest of the orbital cycle. We show that the observed spectra for the different orbital regions are fitted by different functional forms. The spectrum of the orbital region containing the inferior conjunction can be described by a power law with an exponential cutoff (PLE) model, which also gives the best-fit model for the orbital phase without the inferior conjunction, plus an extra component above {approx}2.7 GeV. The emission above 3 GeV in this region is detected with a {approx}7{sigma} confidence level. The {gamma}-ray data above {approx}2.7 GeV are observed to be modulated at the orbital period at the {approx}2.3{sigma} level. We anticipate that the PLE component dominant below {approx}2.7 GeV originates from the pulsar magnetosphere. We also show that inverse Compton scattering of the thermal radiation of the companion star off a ''cold'' ultrarelativistic pulsar wind can explain the extra component above {approx}2.7 GeV. The black widow pulsar PSR B1957+20 may be a member of a new class of object, in the sense that the system is showing {gamma}-ray emission with both magnetospheric and pulsar wind origins.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2013

INSIDE OUT AND UPSIDE DOWN: TRACING THE ASSEMBLY OF A SIMULATED DISK GALAXY USING MONO-AGE STELLAR POPULATIONS

We analyze the present day structure and assembly history of a high-resolution hydrodynamic simulation of the formation of a Milky-Way-(MW)-like disk galaxy, from the ''Eris'' simulation suite, dissecting it into cohorts of stars formed at different epochs of cosmic history. At z = 0, stars with t{sub form} < 2 Gyr mainly occupy the stellar spheroid, with the oldest (earliest forming) stars having more centrally concentrated profiles. The younger age cohorts populate disks of progressively longer radial scale lengths and shorter vertical scale heights. At a given radius, the vertical density profiles and velocity dispersions of stars vary smoothly as a function of age, and the superposition of old, vertically extended and young, vertically compact cohorts gives rise to a double-exponential profile like that observed in the MW. Turning to formation history, we find that the trends of spatial structure and kinematics with stellar age are largely imprinted at birth, or immediately thereafter. Stars that form during the active merger phase at z > 3 are quickly scattered into rounded, kinematically hot configurations. The oldest disk cohorts form in structures that are radially compact and relatively thick, while subsequent cohorts form in progressively larger, thinner, colder configurations from gas with increasing levels of rotational support. The disk thus forms ''inside out'' in a radial sense and ''upside down'' in a vertical sense. Secular heating and radial migration influence the final state of each age cohort, but the changes they produce are small compared to the trends established at formation. The predicted correlations of stellar age with spatial and kinematic structure are in good qualitative agreement with the correlations observed for mono-abundance stellar populations in the MW.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Inverse metal-assisted chemical etching of germanium with gold and hydrogen peroxide

Abstract Metal-assisted chemical etching (MACE) is a flexible technique for texturing the surface of semiconductors. In this work, we study the spatial variation of the etch profile, the effect of angular orientation relative to the crystallographic planes, and the effect of doping type. We employ gold in direct contact with germanium as the metal catalyst, and dilute hydrogen peroxide solution as the chemical etchant. With this catalyst-etchant combination, we observe inverse-MACE, where the area directly under gold is not etched, but the neighboring, exposed germanium experiences enhanced etching. This enhancement in etching decays exponentially with the lateral distance from the gold structure. An empirical formula for the gold-enhanced etching depth as a function of lateral distance from the edge of the gold film is extracted from the experimentally measured etch profiles. The lateral range of enhanced etching is approximately 10–20 μ m and is independent of etchant concentration. At length scales beyond a few microns, the etching enhancement is independent of the orientation with respect to the germanium crystallographic planes. The etch rate as a function of etchant concentration follows a power law with exponent smaller than 1. The observed etch rates and profiles are independent of whether the germanium substrate is n-type, p-type, or nearly intrinsic.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1979

Impact melting early in lunar history

The total amount of impact melt produced during early lunar history is examined in light of theoretically and experimentally determined relations between crater diameter (D) and impact melt volume. The time dependence of the melt production is given by the time dependent impact rate as derived from cratering statistics for two different crater-size classes. Results show that small scale cratering (D less than or equal to 30 km) leads to melt volumes which fit selected observations specifying the amount of impact melt contained in the lunar regolith and in craters with diameters less than 10 km. Larger craters (D greater than 30 km) are capable of forming the abundant impact melt breccias found on the lunar surface. The group of large craters (D greater than 30 km) produces nearly 10 times as much impact melt as all the smaller craters, and thus, the large impacts dominate the modification of the lunar surface. A contradiction between the distribution of radiometric rock ages and a model of exponentially decreasing cratering rate going back to 4.5 b.y. is reflected in uncertainty in the distribution of impact melt as a function of time on the moon.

Lange, M. A.↗
NASA NTRS1986

Numerical simulation of boundary layers. Part 1: Weak formulation and numerical method

A numerical method designed to solve the time-dependent, three-dimensional, incompressible Navier-Stokes equations in boundary layers is presented. The fluid domain is the half-space over a flat plate, and periodic conditions are applied in the horizontal directions. The discretization is spectral. The basis functions are divergence-free and a weak formulation of the momentum equation is used, which eliminates the pressure term. An exponential mapping and Jacobi polynomials are used in the semi-infinite direction, with the irrotational component receiving special treatment. Issues related to the accuracy, stability and efficiency of the method are discussed. Very fast convergence is demonstrated on some model problems with smooth solutions. The method has also been shown to accurately resolve the fine scales of transitional and turbulent boundary layers.

Spalart, P. R.↗
NASA NTRS1986

Statistics of density maxima and the large-scale matter distribution

High peaks in Gaussian noise display enhanced clustering. The enhancement takes two forms: on large scales one obtains a linear amplification of the correlation function which is independent of scale. On smaller scales, but larger than the mass scale of the peaks themselves, a nonlinear (exponential) enhancement of the number density of high peaks in overdense regions arises. The large-scale correlations of Abell's rich clusters can be understood as a manifestation of this phenomenon. If the formation of bright galaxies favors the high overdensity peaks then the number of galaxies (per unit mass) in clusters and groups may be considerably enhanced. Consequences of these ideas for the density parameter and the large-scale matter distribution are discussed.

Kaiser, N.↗