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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 649 records · Page 36
All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

Predicting grid-size-dependent fracture strains of DP980 with a microstructure-based post-necking model

Ductile fracture is a local phenomenon, and it is well established that fracture strain levels depend on both stress triaxiality and the resolution (grid size) of strain measurements. Two-dimensional plane strain post-necking models with different representative volume element (RVE) sizes are used to predict the size-dependent fracture strain of a commercial dual-phase steel, DP980. The models are generated from the actual microstructures, and the individual phase flow properties and literature-based individual phase damage parameters for the Johnson-Cook model are used for ferrite and martensite. A monotonic relationship is predicted: the smaller the model size, the higher the fracture strain. Thus, a general framework is developed to quantify the size-dependent fracture strains for multiphase materials. In addition to the RVE sizes, the influences of intrinsic microstructure features, i.e., the flow curve and fracture strains of the two constituent phases, on the predicted fracture strains also are examined. Application of the derived fracture strain versus RVE size relationship is demonstrated with large clearance trimming simulations with different element sizes.

Cheng, G. (ORCID:0000000268604420)↗
DOE OSTI2024

Advanced Electrode Structures for Proton Exchange Membrane Fuel Cells: Current Status and Path Forward

Abstract Proton exchange membrane fuel cells (PEMFCs) have demonstrated their viability as a promising candidate for clean energy applications. However, performance of conventional PEMFC electrodes, especially the cathode electrode, suffers from low catalyst utilization and sluggish mass transport due to the randomly distributed components and tortuous transport pathways. Development of alternative architectures in which the electrode structure is controlled across a range of length scales provides a promising path toward overcoming these limitations. Here, we provide a comprehensive review of recent research and development of advanced electrode structures, organized by decreasing length-scale from the millimeter-scale to the nanometer-scale. Specifically, advanced electrode structures are categorized into five unique architectures for specific functions: (1) macro-patterned electrodes for enhanced macro-scale mass transport, (2) micro-patterned electrodes for enhanced micro-scale mass transport, (3) electrospun electrodes with fiber-based morphology for enhanced in-plane proton transport and through-plane O 2 transport, (4) enhanced-porosity electrodes for improved oxygen transport through selective inclusion of void space, and (5) catalyst film electrodes for elimination of carbon corrosion and ionomer poisoning. The PEMFC performance results achieved from each alternative electrode structure are presented and tabulated for comparison with conventional electrode architectures. Moreover, analysis of mechanisms by which new electrode structures can improve performance is presented and discussed. Finally, an overview of current limitations and future research needs is presented to guide the development of electrode structures for next generation PEMFCs. Graphical Abstract Development of improved electrode architectures with the control of structure on length scales ranging from millimeters to nanometers could enable a new generation of fuel cells with increased performance and reduced cost. This paper presents an in-depth review and critical analysis of recent developments and future outlook on the design of advanced electrode structures.

25 ENERGY STORAGE↗
DOE OSTI2020

Effect of heat treatment on microstructural evolution and hardness homogeneity in laser powder bed fusion of alloy 718

The thermal history developed in laser powder bed fusion (LPBF) processes has been shown to be complex resulting in equally complex microstructures and mechanical properties. Microscopic observations and Vickers micro-hardness mapping measurements were carried out on diff ;erent section planes of LPBF alloy 718 cuboids. Three-dimensional finite element analysis was used to simulate thermal history and to predict the residual stress distribution in the as-built material. Computational thermodynamics was used to predict the micro-segregation and nucleation driving force of various phases in the bulk and in segregated regions. Varied heat-treatments such as simulated hot isostatic pressing, and double aging were applied. Their influence on the microstructure, microsegregation, precipitate formation, and micro-hardness variations of LPBF alloy 718 were investigated. Hardness map results showed heterogeneous micro-hardness on the xy- and xz-planes of the as-built parts where the bottom plane and center regions had larger hardness of ~315 HV 0.5 while the top plane and contours showed hardness of ~300 HV 0.5 . It was found that the aging treatment increased the overall hardness of the as-built condition from ~310 HV 0.5 to 470 HV 0.5 but also increased the hardness gradient throughout the coupon. After simulated hot isostatic pressing process (i.e., without applied pressure) at 1020 °C for 4 h followed by water quench (HIPWQ), the hardness gradient and hardness was minimized (~210 HV 0.5 ) as the microstructure transitioned from heterogeneous columnar grains in the as-built condition to more uniform recrystallized grains. A double aging treatment was applied to enhance hardness from ~210 HV 0.5 to ~440 HV 0.5 . Finally, HIPWQ followed by double aging produced a homogeneous microstructure and more uniform hardness map with enhanced mechanical properties in LPBF alloy 718 coupons.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Modelling intergranular and transgranular micro-cracking in polycrystalline materials

Presented is a grain boundary formulation for intergranular and transgranular micro-cracking in three-dimensional polycrystalline aggregates.. The formulation is based on the displacement and stress boundary integral equations of solid mechanics and it has the advantage of expressing the polycrystalline problem in terms of grain boundary variables only. The individual grains within the polycrystalline morphology are modelled as generally anisotropic linear elastic domains with random spatial orientation. Transgranular micro-cracking is assumed to occur along specific cleavage planes, whose orientation in space within the grains depend upon the crystallographic lattice. Both intergranular and transgranular micro-cracking are modelled using suitably defined cohesive laws, whose parameters characterise the behaviour of the two mechanisms. The algorithm developed to track the inter/transgranular micro-cracking history is presented and discussed. Several numerical tests involving pseudo-3D and fully 3D morphologies are performed and analysed. The presented numerical results show that the developed formulation is capable of tracking the initiation and evolution of both intergranular and transgranular cracking as well as their competition, thus providing a useful tool for the study of damage micro-mechanics.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Electron transfer calculations between edge sharing octahedra in hematite, goethite, and annite

A key reaction underlying the charge transport in iron containing oxides, clays, micas is the Fe$^{2+}$-Fe$^{3+}$ exchange reaction between edge-sharing iron octahedra. These reactions facilitate conduction in these minerals by the thermally-activated hopping of small polarons across the lattice. Depending on the mineral and local charge state the small polaron can either encase an electron or hole. The probability for conduction of small polarons depends strongly on the height and adiabicity of the reaction barrier, with larger and more diabatic barriers yielding slow conduction associated with either weak coupling or a large prerequisite rearrangement of the lattice during charge transport. To model these reactions, a first principle electron transfer (ET) method was developed to model the small polaron hopping between the edge-sharing octahedra sites in hematite ($e^{-}$ polaron), goethite ($e^{-}$ polaron), and annite ($h^{+}$ polaron) bulk structures. The ET method is based on electronic structure methods (i.e., plane-wave Density Functional Theory) capable of performing calculations with periodic cells and large size systems efficiently while at the same time being accurate enough to be used in the estimation of the electron-transfer coupling matrix element, $V_{AB}$, and the electron transfer transmission factor, $\kappa_{el}$. Additionally, the calculations confirmed the existence of small polarons in all three minerals, and the reactions were predicted to be strongly adiabatic. It was found that transfer of a hole in the octahedral layer of annite had an adiabatic barrier of $0.311$ eV, and the transfer of an extra electron in hematite and goethite had adiabatic barriers of $0.242$ eV and $0.232$ eV respectively. The electronic coupling parameters,$V_{AB}$, were found to be $0.188$ eV, $0.196$ eV, and $0.102$ eV respectively for hematite, goethite, and annite. While similar bonding topologies pertain, the underlying basis for the differences is the subtle differences in local structures.

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

An Eulerian projection method for quasi-static elastoplasticity

A well-established numerical approach to solve the Navier-Stokes equations for incompressible fluids is Chorin's projection method, whereby the fluid velocity is explicitly updated, and then an elliptic problem for the pressure is solved, which is used to orthogonally project the velocity field to maintain the incompressibility constraint. In this paper, we develop a mathematical correspondence between Newtonian fluids in the incompressible limit and hypo-elastoplastic solids in the slow, quasi-static limit. Using this correspondence, we formulate a new fixed-grid, Eulerian numerical method for simulating quasi-static hypo-elastoplastic solids, whereby the stress is explicitly updated, and then an elliptic problem for the velocity is solved, which is used to orthogonally project the stress to maintain the quasi-staticity constraint. We develop a finite-difference implementation of the method and apply it to an elasto-viscoplastic model of a bulk metallic glass based on the shear transformation zone theory. We show that in a two-dimensional plane strain simple shear simulation, the method is in quantitative agreement with an explicit method. Like the fluid projection method, it is efficient and numerically robust, making it practical for a wide variety of applications. We also demonstrate that the method can be extended to simulate objects with evolving boundaries. Here, we highlight a number of correspondences between incompressible fluid mechanics and quasi-static elastoplasticity, creating possibilities for translating other numerical methods between the two classes of physical problems.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

Diffraction of radio frequency waves by spatially modulated interfaces in the plasma edge in tokamaks

We report the use of radio frequency (RF) waves in fusion plasmas for heating, for non-inductive current generation, for profile control and for diagnostics has been well established. The RF waves, excited by antenna structures placed near the wall of a fusion device, have to propagate through density fluctuations at the plasma edge. These fluctuations can modify the properties of the RF waves that propagate towards the core of the plasma. A full-wave electromagnetic computational code ScaRF based on the finite difference frequency domain (FDFD) method has been developed to study the effect of density turbulence on RF waves. The anisotropic plasma permittivity used in the scattering studies is that for a magnetized, cold plasma. The code is used to study the propagation of an RF plane wave through a modulated, spatially periodic density interface. Such an interface could arise in the edge region due to magnetohydrodynamic instability or drift waves. The frequency of the plane wave is taken to be in the range of the electron cyclotron frequency. The scattering analysis is applicable to ITER-like plasmas, as well as to plasmas in medium sized tokamaks such as TCV, ASDEX-U and DIII-D. The effect of different density contrasts across the interface and of different spatial modulations are discussed. While ScaRF is used to study a periodic density fluctuation, the code is general enough to include different varieties of density fluctuations in the edge region – such as blobs and filaments, and spatially random fluctuations.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Atomic-Level Structure of Mesoporous Hexagonal Boron Nitride Determined by High-Resolution Solid-State Multinuclear Magnetic Resonance Spectroscopy and Density Functional Theory Calculations

Mesoporous hexagonal boron nitride (p-BN) has received significant attention over the last decade as a promising candidate for water cleaning/pollutant removal and hydrogen storage applications. In this work, high-resolution solid-state NMR spectroscopy and plane-wave density-functional theory (DFT) calculations are used to obtain an atomic-level description of p-BN. 1 H– 15 N or 1 H– 14 N heteronuclear (HETCOR) correlation experiments recorded with either conventional NMR at room temperature or dynamic nuclear polarization surface-enhanced spectroscopy (DNP-SENS) at ca. 100 K reveal NB 2 H, NBH 2 , NBH 3 + species residing on the edges of BN sheets. Ultra-high field 35.2 T 11 B NMR spectroscopy was used to resolve 11 B NMR signals from BN 3 , BN 2 O x (OH) 1–x (x = 0–1), BNO x (OH) 2–x (x = 0–2), BO x (OH) 3–x (x = 0–3), and BO x (OH) 4–x – (x = 0–4). Importantly, 2D 11 B dipolar double-quantum–single-quantum homonuclear correlation spectra reveal that many pore/defect sites are composed of boron oxide/hydroxide clusters connected to the BN framework through BN 2 O units. 1D and 2D 11 B{ 15 N} HETCOR NMR experiments, in addition to plane-wave DFT calculations of nine different structural models, further confirm the assignment of all NMR signals. The detailed structure determination of the pore and edge/defect sites within p-BN should further enable the rational design and development of next-generation p-BN-based materials. In addition, the techniques outlined here should be applicable to determine structure within other porous and/or boron-based materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Ghost fringe removal techniques using Lissajous data presentation

A VISAR (Velocity Interferometer System for Any Reflector) is a Dopplervelocity interferometer which is an important optical diagnostic in shockwave experiments at the national laboratories, used to measureequation of state(EOS) of materials under extreme conditions. Unwanted reflection of laser light from target windows can produce an additional component to the VISAR fringe record that can distort and obscure the true velocity signal. When accurately removing this so-called ghost artifact component is essential for achieving high accuracy EOSmeasurements, especially when the true light signal is only weakly reflected from the shock front. Independent of the choice of algorithm for processing the raw data into a complex fringe signal, we have found it beneficial to plot this signal as a Lissajous and seek the proper center of this path, even under time varying intensity which can shift the perceived center. Moreover, the ghost contribution is then solved by a simple translation in the complex plane that recenters the Lissajous path. For continuous velocity histories, we find that plotting the fringe magnitude vs nonfringing intensity and optimizing linearity is an invaluable tool for determining accurate ghost offsets. For discontinuous velocity histories, we have developed graphically inspired methods which relate the results of two VISARs having different velocity per fringe proportionalities or assumptions of constant fringe magnitude to find the ghost offset. The technique can also remove window reflection artifacts in generic interferometers, such as in the metrology of surfaces.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Nanoscale morphological evolution of monocrystalline Pt surfaces during cathodic corrosion

This paper studies the cathodic corrosion of a spherical single crystal of platinum in an aqueous alkaline electrolyte, to map out the detailed facet dependence of the corrosion structures forming during this still largely unexplored electrochemical phenomenon. We find that anisotropic corrosion of the platinum electrode takes place in different stages. Initially, corrosion etch pits are formed, which reflect the local symmetry of the surface: square pits on (100) facets, triangular pits on (111) facets, and rectangular pits on (110) facets. We hypothesize that these etch pits are formed through a ternary metal hydride corrosion intermediate. In contrast to anodic corrosion, the (111) facet corrodes the fastest, and the (110) facet corrodes the slowest. For cathodic corrosion on the (100) facet and on higher-index surfaces close to the (100) plane, the etch pit destabilizes in a second growth stage, by etching faster in the (111) direction, leading to arms in the etch pit, yielding a concave octagon-shaped pit. In a third growth stage, these arms develop side arms, leading to a structure that strongly resembles a self-similar diffusion-limited growth pattern, with strongly preferred growth directions.

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

Testing Gravity with Realistic Gravitational Waveforms in Pulsar Timing Arrays

We consider the effects of relaxing the assumption that gravitational waves composing the stochastic gravitational wave background (SGWB) are uncorrelated between frequencies in analyses of the data from Pulsar Timing Arrays (PTAs). While individual monochromatic plane waves are often a good approximation, a background composed of astrophysical sources cannot be monochromatic since an infinite plane wave carries no signal. We consider how relaxing this assumption allows us to extract potential information about modified dispersion relations and other fundamental physics questions, as both the group and phase velocity of waves become relevant. After developing the formalism we carry out simple Gaussian wavepacket examples and then consider more realistic waveforms, such as that from binary inspirals. When the frequency evolves only slowly across the PTA temporal baseline, the monochromatic assumption at an effective mean frequency remains a good approximation and we provide scaling relations that characterize its accuracy.

Hu, Wayne↗
DOE OSTI2020

Unconventional Hall effect induced by Berry curvature

Berry phase and Berry curvature play a key role in the development of topology in physics and do contribute to the transport properties in solid state systems. In this paper, we report the finding of novel nonzero Hall effect in topological material ZrTe 5 flakes when the in-plane magnetic field is parallel and perpendicular to the current. Surprisingly, both symmetric and antisymmetric components with respect to magnetic field are detected in the in-plane Hall resistivity. Further theoretical analysis suggests that the magnetotransport properties originate from the anomalous velocity induced by Berry curvature in a tilted Weyl semimetal. Our work not only enriches the Hall family but also provides new insights into the Berry phase effect in topological materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Intrinsic Two-Dimensional Ferroelectricity with Dipole Locking

Out-of-plane ferroelectricity with a high transition temperature in ultrathin films is important for the exploration of new domain physics and scaling down of memory devices. However, depolarizing electrostatic fields and interfacial chemical bonds can destroy this long-range polar order at two-dimensional (2D) limit. In this paper we report the experimental discovery of the locking between out-of-plane dipoles and in-plane lattice asymmetry in atomically thin In 2 Se 3 crystals, a new stabilization mechanism leading to our observation of intrinsic 2D out-of-plane ferroelectricity. Through second harmonic generation spectroscopy and piezoresponse force microscopy, we found switching of out-of-plane electric polarization requires a flip of nonlinear optical polarization that corresponds to the inversion of in-plane lattice orientation. The polar order shows a very high transition temperature (~700Κ) without the assistance of extrinsic screening. This finding of intrinsic 2D ferroelectricity resulting from dipole locking opens up possibilities to explore 2D multiferroic physics and develop ultrahigh density memory devices.

2-dimensional systems↗
DOE OSTI2025

QUANT-NET Control Plane Framework (QNCP) v1.0.0

The QUANT-NET Control Plane (QNCP) provides a software framework for expressing and managing quantum network resources. It may be used to orchestrate a physical quantum testbed with real device driver implementations, or it may be used as a proving ground when developing new protocols and management functions. In practice, both approaches may be useful when undertaking research and development in emerging quantum testbeds. While a number of control systems have been developed for specific quantum platform demonstrations, an openly available and general solution for operating quantum networks has not emerged. QNCP is designed to fill this gap. The framework has been designed to provide extensible, modular capabilities that include scheduling, routing, monitoring, and pluggable protocols. A number of reference implementations in each module category have been included in the installable packages; however, the intent is that each of these modules may be extended or re-implemented to meet the needs of the particular deployment or research need. The software is currently being used in the QUANT-NET testbed project, which spans resources between LBNL and UC Berkeley Physics.

Zhang, Liang [Lawrence Berkeley National Laborator↗
DOE OSTI2023

Epitaxial Electrodeposition of Wide Bandgap Semiconductors for Energy Conversion and Storage

The focus of this project was to electrodeposit epitaxial films and nanostructures of inorganic materials. Although electrodeposition is normally associated with the electroplating of metals, the emphasis in this work was the deposition of compound materials such as metal oxides, semiconductors, catalysts, and magnetic materials. An electrochemical/chemical approach was used, in which an electrochemical redox reaction was followed by a chemical reaction to produce the product. The materials were deposited as epitaxial thin films or nanostructures onto a single-crystal substrate that determined their in-plane and out-of-plane orientation. Epitaxial films can have enhanced properties due to the lack of grain boundaries. They can also produce catalytic materials which have enhanced reactivity due to the exposure of the most catalytically active surface. A method was developed to produce inexpensive single-crystal-like metal foils that could be used as the substrate to deposit materials for applications such as flexible electronics. It was also demonstrated that epitaxial films of inorganic materials could be produced by a simple spin-coating technique.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Measuring Fiber Orientation of Elliptical Fibers from Optical Microscopy

The orientation of fibers with elliptical cross-sections cannot be estimated using standard optical microscopy analysis methods in which the ratio of the minor-axis to the major-axis and orientation of the major-axis are directly used to determine the fiber spherical coordinates, θ and ϕ . A new method for estimating the orientation of fibers with elliptical cross-sections is presented and validated using both simulations and experiments. Fibers with elliptical cross-sections rather than circular possess a roll degree of freedom, which significantly affects the dimensions of projected cross-sections in viewing planes. The equations of the projected ellipse of an elliptic cylinder onto a viewing plane are determined in terms of typical spherical coordinate system angles, θ and ϕ , the roll angle, α , and the fiber semi-major and semi-minor diameters. Fiber angles are determined by numerical fitting of the developed equations to measured ellipses. An ambiguity in the determined angles is identified, and, in the special case of fiber bundles, a scheme is presented by which the ambiguity can be resolved. Validation experiments showed that the method is quite effective at estimating fiber orientation from micrographs when fiber cross-section dimensions are measured beforehand, and the additional ambiguity is resolved easily in the case of fiber bundles.

Sharp, Nathan D.↗
DOE OSTI2016

Plasma beta dependence of the ion-scale spectral break of solar wind turbulence: high-resolution 2D hybrid simulations

We investigate properties of the ion-scale spectral break of solar wind turbulence by means of two-dimensional high-resolution hybrid particle-in-cell simulations. We impose an initial ambient magnetic field perpendicular to the simulation box and add a spectrum of in-plane, large-scale, magnetic and kinetic fluctuations. We perform a set of simulations with different values of the plasma β, distributed over three orders of magnitude, from 0.01 to 10. In all cases, once turbulence is fully developed, we observe a power-law spectrum of the fluctuating magnetic field on large scales (in the inertial range) with a spectral index close to −5/3, while in the sub-ion range we observe another power-law spectrum with a spectral index systematically varying with β (from around −3.6 for small values to around −2.9 for large ones). The two ranges are separated by a spectral break around ion scales. The length scale at which this transition occurs is found to be proportional to the ion inertial length, d {sub i}, for β ≪ 1 and to the ion gyroradius, ρ{sub i}=d{sub i}√β, for β ≫ 1, i.e., to the larger between the two scales in both the extreme regimes. For intermediate cases, i.e., β ∼ 1, a combination of the two scales is involved. We infer an empiric relation for the dependency of the spectral break on β that provides a good fit over the whole range of values. We compare our results with in situ observations in the solar wind and suggest possible explanations for such a behavior.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2019

Diffraction of radio frequency waves by spatially modulated interfaces in the plasma edge in tokamaks

The use of radio frequency (RF) waves in fusion plasmas for heating, for non-inductive current generation, for profile control, and for diagnostics has been well established. The RF waves, excited by antenna structures placed near the wall of a fusion device, have to propagate through density fluctuations in the plasma edge. These fluctuations can modify the properties of the RF waves that propagate towards the core of the plasma. A full-wave electromagnetic computational code ScaRF based on the finite diifference frequency domain (FDFD) method has been developed to study the effect of density turbulence on RF waves. The anisotropic plasma permittivity used in the scattering studies is that for a magnetized, cold plasma. The code is used to study the propagation of an RF plane wave through a modulated, spatially periodic density interface. Such an interface could arise in the edge region due to magnetohydrodynamic instability or drift waves. The frequency of the plane wave is taken to be in the range of the electron cyclotron frequency. The scattering analysis is applicable to ITER-like plasmas, as well as to plasmas in medium sized tokamaks such as TCV, ASDEX-U, and DIII-D. The effect of diifferent density contrasts across the interface and of diifferent spatial modulations are discussed. While ScaRF is used to study a periodic density fluctuation, the code is general enough to include diifferent varieties of density fluctuations in the edge region -- such as blobs and filaments, and spatially random fluctuations.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗