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At least 1,459 records · Page 81

All sources NASA NTRS DOE OSTI

DOE OSTI2018

A superior combination of strength-ductility in CoCrFeNiMn high-entropy alloy induced by asymmetric rolling and subsequent annealing treatment

Highlights: • Asymmetric rolling was carried out to process bulk single face-centered-cubic (FCC) CoCrFeMnNi HEA. • A gradient microstructure and smaller average grain size was obtained through Asymmetric rolling and annealing process. • The processed alloys after Asymmetric rolling exhibits a superior combination of the high strength and good ductility. - Abstract: CoCrFeMnNi high-entropy alloy with a smaller average grain size and gradient microstructure was produced by asymmetric rolling (ASR) and subsequent annealing treatment, which gave rise to a superior combination of strength-ductility. High back stress, working hardening and geometrically necessary dislocations were detected in the gradient structure. The ultra-high strength of the CoCrFeMnNi high-entropy alloy was related to the fine grain and high back-stress, while the superior ductility was ascribed to the gradient structure and fine grain. ASR followed by annealing might be a novel strategy for designing high entropy alloys with high performance.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Absence of Barren Plateaus and Scaling of Gradients in the Energy Optimization of Isometric Tensor Network States

Abstract Vanishing gradients can pose substantial obstacles for high-dimensional optimization problems. Here we consider energy minimization problems for quantum many-body systems with extensive Hamiltonians and finite-range interactions, which can be studied on classical computers or in the form of variational quantum eigensolvers on quantum computers. Barren plateaus correspond to scenarios where the average amplitude of the energy gradient decreases exponentially with increasing system size. This occurs, for example, for quantum neural networks and for brickwall quantum circuits when the depth increases polynomially in the system size. Here we prove that the variational optimization problems for matrix product states, tree tensor networks, and the multiscale entanglement renormalization ansatz are free of barren plateaus. The derived scaling properties for the gradient variance provide an analytical guarantee for the trainability of randomly initialized tensor network states (TNS) and motivate certain initialization schemes. In a suitable representation, unitary tensors that parametrize the TNS are sampled according to the uniform Haar measure. We employ a Riemannian formulation of the gradient based optimizations which simplifies the analytical evaluation.

Barthel, Thomas↗

DOE OSTI2019

On the exceptional damage-tolerance of gradient metallic materials

An experimental study is described on the fracture toughness and micro-mechanisms associated with the initiation and propagation of cracks in metallic nickel containing marked gradients in grain size, ranging from ~30 nm to ~4 μm. Specifically, cracks are grown in a gradient structured (GS) nickel with grain-size gradient ranging from the coarse macro-scale to nano-scale (CG → NG) and vice versa (NG → CG), with the measured crack-resistance R-curves compared to the corresponding behavior in uniform nano-grained (NG) and coarse-grained (CG) materials. It is found that the gradient structures display a much-improved combination of high strength and toughness compared to uniform grain-sized materials. However, based on J-integral measurements in the gradient materials, the crack-initiation toughness is far higher for cracks grown in the direction of the coarse-to-nano grained gradient than vice versa, a result which we ascribe primarily to excessive crack-tip blunting in the coarse-grained microstructure. Both gradient structures, however, display marked rising R-curve behavior with exceptional crack-growth toughnesses exceeding 200 MPa.m ½ .

36 MATERIALS SCIENCE↗

NASA NTRS2003

Computational and Experimental Flow Field Analyses of Separate Flow Chevron Nozzles and Pylon Interaction

A computational and experimental flow field analyses of separate flow chevron nozzles is presented. The goal of this study is to identify important flow physics and modeling issues required to provide highly accurate flow field data which will later serve as input to the Jet3D acoustic prediction code. Four configurations are considered: a baseline round nozzle with and without a pylon, and a chevron core nozzle with and without a pylon. The flow is simulated by solving the asymptotically steady, compressible, Reynolds-averaged Navier-Stokes equations using an implicit, up-wind, flux-difference splitting finite volume scheme and standard two-equation kappa-epsilon turbulence model with a linear stress representation and the addition of a eddy viscosity dependence on total temperature gradient normalized by local turbulence length scale. The current CFD results are seen to be in excellent agreement with Jet Noise Lab data and show great improvement over previous computations which did not compensate for enhanced mixing due to high temperature gradients.

Massey, Steven J.↗

DOE OSTI2016

Concurrent Monte Carlo transport and fluence optimization with fluence adjusting scalable transport Monte Carlo

Purpose: The future of radiation therapy will require advanced inverse planning solutions to support single-arc, multiple-arc, and “4π” delivery modes, which present unique challenges in finding an optimal treatment plan over a vast search space, while still preserving dosimetric accuracy. The successful clinical implementation of such methods would benefit from Monte Carlo (MC) based dose calculation methods, which can offer improvements in dosimetric accuracy when compared to deterministic methods. The standard method for MC based treatment planning optimization leverages the accuracy of the MC dose calculation and efficiency of well-developed optimization methods, by precalculating the fluence to dose relationship within a patient with MC methods and subsequently optimizing the fluence weights. However, the sequential nature of this implementation is computationally time consuming and memory intensive. Methods to reduce the overhead of the MC precalculation have been explored in the past, demonstrating promising reductions of computational time overhead, but with limited impact on the memory overhead due to the sequential nature of the dose calculation and fluence optimization. The authors propose an entirely new form of “concurrent” Monte Carlo treat plan optimization: a platform which optimizes the fluence during the dose calculation, reduces wasted computation time being spent on beamlets that weakly contribute to the final dose distribution, and requires only a low memory footprint to function. In this initial investigation, the authors explore the key theoretical and practical considerations of optimizing fluence in such a manner. Methods: The authors present a novel derivation and implementation of a gradient descent algorithm that allows for optimization during MC particle transport, based on highly stochastic information generated through particle transport of very few histories. A gradient rescaling and renormalization algorithm, and the concept of momentum from stochastic gradient descent were used to address obstacles unique to performing gradient descent fluence optimization during MC particle transport. The authors have applied their method to two simple geometrical phantoms, and one clinical patient geometry to examine the capability of this platform to generate conformal plans as well as assess its computational scaling and efficiency, respectively. Results: The authors obtain a reduction of at least 50% in total histories transported in their investigation compared to a theoretical unweighted beamlet calculation and subsequent fluence optimization method, and observe a roughly fixed optimization time overhead consisting of ∼10% of the total computation time in all cases. Finally, the authors demonstrate a negligible increase in memory overhead of ∼7–8 MB to allow for optimization of a clinical patient geometry surrounded by 36 beams using their platform. Conclusions: This study demonstrates a fluence optimization approach, which could significantly improve the development of next generation radiation therapy solutions while incurring minimal additional computational overhead.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2013

High spatial resolution Raman thermometry analysis of TiO 2 microparticles

A new technique of high-resolution micro-Raman thermometry using anatase TiO2microparticles (0.5-3 μm) is presented. These very high spatial resolution measurements (280 nm) reveal temperature gradients even within individual microparticles. Potential applications of this technique are demonstrated by probing the temperature distribution of a micro-fabricated heater consisting of a thin silicon nitride (Si-N) membrane with a gold coil on top of the membrane. Using TiO 2 microparticle micro-Raman thermometry, the temperature from the outer edge of the coil to the inner portion was measured to increase by &sim;40 °C. These high spatial resolution microscopic measurements were also used to measure the temperature gradient within the 20 μm wide Si-N between the gold heating coils. 2D numerical simulations of the micro heater temperature distribution are in excellent agreement with the experimental measurements of the temperatures. These measurements illustrate the potential to extend applications of micro-Raman thermometry to obtain temperature details on a sub-micrometer spatial resolution by employing microparticles.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2017

Excitation of plasma waves by nonlinear currents induced by a high-frequency electromagnetic pulse

Excitation of plasma waves by nonlinear currents induced by a high-frequency electromagnetic pulse is analyzed within the kinetic approach. It is shown that the most efficient source of plasma waves is the nonlinear current arising due to the gradient of the energy density of the high-frequency field. Generation of plasma waves by the drag current is usually less efficient but not negligibly small at relatively high frequencies of electron–ion collisions. The influence of electron collisions on the excitation of plasma waves by pulses of different duration is described quantitatively.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2014

Chemical cartography with apogee: Large-scale mean metallicity maps of the Milky Way disk

We present Galactic mean metallicity maps derived from the first year of the SDSS-III APOGEE experiment. Mean abundances in different zones of projected Galactocentric radius (0 < R < 15 kpc) at a range of heights above the plane (0 < |z| < 3 kpc), are derived from a sample of nearly 20,000 giant stars with unprecedented coverage, including stars in the Galactic mid-plane at large distances. We also split the sample into subsamples of stars with low- and high-[α/M] abundance ratios. We assess possible biases in deriving the mean abundances, and find that they are likely to be small except in the inner regions of the Galaxy. A negative radial metallicity gradient exists over much of the Galaxy; however, the gradient appears to flatten for R < 6 kpc, in particular near the Galactic mid-plane and for low-[α/M] stars. At R > 6 kpc, the gradient flattens as one moves off the plane, and is flatter at all heights for high-[α/M] stars than for low-[α/M] stars. Alternatively, these gradients can be described as vertical gradients that flatten at larger Galactocentric radius; these vertical gradients are similar for both low- and high-[α/M] populations. Stars with higher [α/M] appear to have a flatter radial gradient than stars with lower [α/M]. This could suggest that the metallicity gradient has grown steeper with time or, alternatively, that gradients are washed out over time by migration of stars.

79 ASTRONOMY AND ASTROPHYSICS↗

NASA NTRS1992

Unsteady, one-dimensional gas dynamics computations using a TVD type sequential solver

The efficacy of high resolution convection schemes to resolve sharp gradient in unsteady, 1D flows is examined using the TVD concept based on a sequential solution algorithm. Two unsteady flow problems are considered which include the problem involving the interaction of the various waves in a shock tube with closed reflecting ends and the problem involving the unsteady gas dynamics in a tube with closed ends subject to an initial pressure perturbation. It is concluded that high accuracy convection schemes in a sequential solution framework are capable of resolving discontinuities in unsteady flows involving complex gas dynamics. However, a sufficient amount of dissipation is required to suppress oscillations near discontinuities in the sequential approach, which leads to smearing of the solution profiles.

Thakur, Siddharth↗

DOE OSTI2019

Laser 3D Printing of Fe-Based Bulk Metallic Glass: Microstructure Evolution and Crack Propagation

This work presents a comprehensive study of microstructure evolution, crack development and hardness performance of Fe-based bulk metallic glass parts processed by laser 3D printing. The combination of a low scan speed and high energy density generates a low temperature gradient, leading to supercooling and the formation of coarse dendrite and cellular crystal microstructure. Columnar dendrites grow in a single direction with large stress, and cracks are easily formed between the dendrites. The stress intensity factor (SIF) caused by the crack surface tension is small, the crack healing effect is weak, and it is difficult to prevent crack propagation. Cellular grain growth is uniform and more easily accommodates the strain, preventing crack initiation and propagation. In contrast, use of a high scan speed with low energy input produces a fine and uniform dendrite or even nanocrystalline, microstructure with microcracks. The SIF caused by the crack surface tension is large, and the crack healing effect is strong and prevents crack initiation and propagation. For low energy density, the hardness of the sample is similar to the hardness of the cast amorphous. This result indicates that the printing sample retained some amorphous characteristics.

36 MATERIALS SCIENCE↗

DOE OSTI2017

ELM suppression in helium plasmas with 3D magnetic fields

Experiments in DIII-D, using non-axisymmetric magnetic perturbation fields in high-purity low toroidal rotation, 4 He plasmas have resulted in Type-I edge localized mode (ELM) suppression and mitigation. Suppression is obtained in plasmas with zero net input torque near the L–H power threshold using either electron cyclotron resonant heating (ECRH) or balanced co- and counter-I p neutral beam injection (NBI) resulting in conditions equivalent to those expected in ITER's non-active operating phase. In low-power ECRH H-modes, periods with uncontrolled density and impurity radiation excursions are prevented by applying n = 3 non-axisymmetric magnetic perturbation fields. ELM suppression results from a reduction and an outward shift of the electron pressure gradient peak compared to that in the high-power ELMing phase. Here, the change in the electron pressure gradient peak is primarily due to a drop in the pedestal temperature rather than the pedestal density.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2015

DISSECTING THE POWER SOURCES OF LOW-LUMINOSITY EMISSION-LINE GALAXY NUCLEI VIA COMPARISON OF HST-STIS AND GROUND-BASED SPECTRA

Using a sample of ∼100 nearby line-emitting galaxy nuclei, we have built the currently definitive atlas of spectroscopic measurements of Hα and neighboring emission lines at subarcsecond scales. We employ these data in a quantitative comparison of the nebular emission in Hubble Space Telescope (HST) and ground-based apertures, which offer an order-of-magnitude difference in contrast, and provide new statistical constraints on the degree to which transition objects and low-ionization nuclear emission-line regions (LINERs) are powered by an accreting black hole at ≲10 pc. We show that while the small-aperture observations clearly resolve the nebular emission, the aperture dependence in the line ratios is generally weak, and this can be explained by gradients in the density of the line-emitting gas: the higher densities in the more nuclear regions potentially flatten the excitation gradients, suppressing the forbidden emission. The transition objects show a threefold increase in the incidence of broad Hα emission in the high-resolution data, as well as the strongest density gradients, supporting the composite model for these systems as accreting sources surrounded by star-forming activity. The narrow-line LINERs appear to be the weaker counterparts of the Type 1 LINERs, where the low accretion rates cause the disappearance of the broad-line component. The enhanced sensitivity of the HST observations reveals a 30% increase in the incidence of accretion-powered systems at z ≈ 0. A comparison of the strength of the broad-line emission detected at different epochs implies potential broad-line variability on a decade-long timescale, with at least a factor of three in amplitude.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2016

Thermodynamic Stability of Low- and High-Index Spinel LiMn 2 O 4 Surface Terminations

Density functional theory calculations are performed within the generalized gradient approximation (GGA+U) to determine stable terminations of both low- and high-index spinel LiMn2O4 (LMO) surfaces. A grand canonical thermodynamic approach is employed, permitting a direct comparison of offstoichiometric surfaces with previously reported stoichiometric surface terminations at various environmental conditions. Within this formalism, we have identified trends in the structure of the low-index surfaces as a function of the Li and O chemical potentials. The results suggest that, under a range of chemical potentials for which bulk LMO is stable, Li/O and Li-rich (111) surface terminations are favored, neither of which adopts an inverse spinel structure in the subsurface region. This thermodynamic analysis is extended to identify stable structures for certain high-index surfaces, including (311), (331), (511), and (531), which constitute simple models for steps or defects that may be present on real LMO particles. The low- and high-index results are combined to determine the relative stability of each surface facet under a range of environmental conditions. The relative surface energies are further employed to predict LMO particle shapes through a Wulff construction approach, which suggests that LMO particles will adopt either an octahedron or a truncated octahedron shape at conditions in which LMO is thermodynamically stable. These results are in agreement with the experimental observations of LMO particle shapes.

DFT↗

NASA NTRS2010

Improved Cloud Condensation Nucleus Spectrometer

An improved thermal-gradient cloud condensation nucleus spectrometer (CCNS) has been designed to provide several enhancements over prior thermal- gradient counters, including fast response and high-sensitivity detection covering a wide range of supersaturations. CCNSs are used in laboratory research on the relationships among aerosols, supersaturation of air, and the formation of clouds. The operational characteristics of prior counters are such that it takes long times to determine aerosol critical supersaturations. Hence, there is a need for a CCNS capable of rapid scanning through a wide range of supersaturations. The present improved CCNS satisfies this need. The improved thermal-gradient CCNS (see Figure 1) incorporates the following notable features: a) The main chamber is bounded on the top and bottom by parallel thick copper plates, which are joined by a thermally conductive vertical wall on one side and a thermally nonconductive wall on the opposite side. b) To establish a temperature gradient needed to establish a supersaturation gradient, water at two different regulated temperatures is pumped through tubes along the edges of the copper plates at the thermally-nonconductive-wall side. Figure 2 presents an example of temperature and supersaturation gradients for one combination of regulated temperatures at the thermally-nonconductive-wall edges of the copper plates. c) To enable measurement of the temperature gradient, ten thermocouples are cemented to the external surfaces of the copper plates (five on the top plate and five on the bottom plate), spaced at equal intervals along the width axis of the main chamber near the outlet end. d) Pieces of filter paper or cotton felt are cemented onto the interior surfaces of the copper plates and, prior to each experimental run, are saturated with water to establish a supersaturation field inside the main chamber. e) A flow of monodisperse aerosol and a dilution flow of humid air are introduced into the main chamber at the inlet end. The inlet assembly is designed to offer improved (relative to prior such assemblies) laminar-flow performance within the main chamber. Dry aerosols are subjected to activation and growth in the supersaturation field. f) After aerosol activation, at the outlet end of the main chamber, a polished stainless-steel probe is used to sample droplets into a laser particle counter. The probe features an improved design for efficient sampling. The counter has six channels with size bins in the range of 0.5- to 5.0-micron diameter. g) To enable efficient sampling, the probe is scanned along the width axis of the main chamber (thereby effecting scanning along the temperature gradient and thereby, further, effecting scanning along the supersaturation gradient) by means of a computer-controlled translation stage.

Leu, Ming-Taun↗

DOE OSTI2015

Systematic Optimization of Long Gradient Chromatography Mass Spectrometry for Deep Analysis of Brain Proteome

Development of high resolution liquid chromatography (LC) is essential for improving the sensitivity and throughput of mass spectrometry (MS)-based proteomics. Here we present systematic optimization of a long gradient LC-MS/MS platform to enhance protein identification from a complex mixture. The platform employed an in-house fabricated, reverse phase column (100 μm x 150 cm) coupled with Q Exactive MS. The column was capable of achieving a peak capacity of approximately 700 in a 720 min gradient of 10-45% acetonitrile. The optimal loading level was about 6 micrograms of peptides, although the column allowed loading as many as 20 micrograms. Gas phase fractionation of peptide ions further increased the number of peptide identification by ~10%. Moreover, the combination of basic pH LC pre-fractionation with the long gradient LC-MS/MS platform enabled the identification of 96,127 peptides and 10,544 proteins at 1% protein false discovery rate in a postmortem brain sample of Alzheimer’s disease. As deep RNA sequencing of the same specimen suggested that ~16,000 genes were expressed, current analysis covered more than 60% of the expressed proteome. Further improvement strategies of the LC/LC-MS/MS platform were also discussed.

Wang, Hong↗

DOE OSTI2021

Intermittent Frontogenesis in the Alboran Sea

Abstract We present a phenomenological description and dynamical analysis of the Alboran fronts using a realistic simulation at submesoscale resolution. The study is focused on east Alboran fronts emerging within relatively strong flows that separate from the Spanish coast into the basin interior. Despite modest lateral shifting associated with the position of the Alboran anticyclonic gyres and variations in intensity, these fronts present a similar structure and dynamical configuration as the climatological Almeria–Oran front. The statistical analysis of our solution shows that strained-induced frontogenesis is a recurrent submesoscale mechanism associated with these fronts, and the process is assessed in terms of the advective Lagrangian frontogenetic tendencies associated with buoyancy and velocity horizontal gradients. Intermittency in their strength and patterns is indicative of high variability in the occurrence of active frontogenesis in association with the secondary (overturning) circulation across the frontal gradient. As a result, we find many episodes with strong surface fronts that do not have much associated downwelling. Frontogenesis and the associated secondary circulation are further explored during two particular frontal events, both showing strong downwelling of (1) cm s −1 extending down into the pycnocline. A frontogenetic contribution of turbulent vertical momentum mixing to the secondary circulation is identified in the easternmost region during the cold season, when the dynamics are strongly influenced by the intrusion of the salty Northern Current. The background vertical velocity fields observed during the analyzed events indicate other currents in the submesoscale range, including tidal and topographic internal waves.

Capó, Esther↗

DOE OSTI2016

The evolution of metallicity and metallicity gradients from z = 2.7 to 0.6 with KMOS{sup 3D}

We present measurements of the [N ii]/Hα ratio as a probe of gas-phase oxygen abundance for a sample of 419 star-forming galaxies at z = 0.6–2.7 from the KMOS{sup 3D} near-IR multi-integral field unit (IFU) survey. The mass–metallicity relation (MZR) is determined consistently with the same sample selection, metallicity tracer, and methodology over the wide redshift range probed by the survey. We find good agreement with long-slit surveys in the literature, except for the low-mass slope of the relation at z∼2.3, where this sample is less biased than previous samples based on optical spectroscopic redshifts. In this regime we measure a steeper slope than some literature results. Excluding the contribution from active galactic nuclei from the MZR reduces sensitivity at the high-mass end, but produces otherwise consistent results. There is no significant dependence of the [N ii]/Hα ratio on star formation rate at fixed redshift and stellar mass. The IFU data allow spatially resolved measurements of [N ii]/Hα, from which we can infer abundance gradients for 180 galaxies, thus tripling the current sample in the literature. The observed gradients are on average flat, with only 15 gradients statistically offset from zero at >3σ. We have modeled the effect of beam smearing, assuming a smooth intrinsic radial gradient and known seeing, inclination, and effective radius for each galaxy. Our seeing-limited observations can recover up to 70% of the intrinsic gradient for the largest, face-on disks, but only 30% for the smaller, more inclined galaxies. We do not find significant trends between observed or corrected gradients and any stellar population, dynamical, or structural galaxy parameters, mostly in agreement with existing studies with much smaller sample sizes. In cosmological simulations, strong feedback is generally required to produce flat gradients at high redshift.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2025

Analytical gradient-based optimization of CALPHAD model parameters

The calibration of CALPHAD (CALculation of PHAse Diagrams) models involves the solution of a very challenging high-dimensional multiobjective optimization problem. Traditional approaches to parameter fitting predominantly rely on gradient-free methods, which while robust, are computationally inefficient and often scale poorly with model complexity. In this work, we introduce and demonstrate a generalizable framework for analytic gradient-based optimization of the parameters of the CALPHAD model enabled by the recently formalized Jansson derivative technique. This method allows for efficient evaluation of gradients of thermodynamic properties at equilibrium with respect to model parameters, even in the presence of arbitrarily complex internal degrees of freedom. Leveraging these semi-analytic gradients, we employ the conjugate gradient (CG) method to optimize thermodynamic model parameters for four binary alloy systems: Cu-Mg, Fe-Ni, Cr-Ni, and Cr-Fe. Across all systems, CG achieves comparable or superior optimality relative to Bayesian ensemble Markov Chain Monte Carlo (MCMC) with improvements in computational efficiency ranging from one to three orders of magnitude. Furthermore, our results establish a new paradigm for CALPHAD assessments in which high fidelity data-rich model calibration becomes tractable using deterministic gradient-informed algorithms.

CALPHAD↗