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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

Surface modification of ferritic steels using MEVVA and duoplasmatron ion sources

Metal Vapor Vacuum Arc (MEVVA) ion source (IS) is a unique tool for production of high intensity metal ion beam that can be used for material surface modification. From the other hand, the duoplasmatron ion source provides the high intensity gas ion beams. The MEVVA and duoplasmatron IS developed in Institute for Theoretical and Experimental Physics were used for the reactor steel surface modification experiments. Response of ferritic-martensitic steel specimens on titanium and nitrogen ions implantation and consequent vacuum annealing was investigated. Increase in microhardness of near surface region of irradiated specimens was observed. Local chemical analysis shows atom mixing and redistribution in the implanted layer followed with formation of ultrafine precipitates after annealing.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2020

Water Structure and Properties at Hydrophilic and Hydrophobic Surfaces

The properties of water on both molecular and macroscopic surfaces critically influence a wide range of physical behaviors, with applications spanning from membrane science to catalysis to protein engineering. Yet, our current understanding of water interfacing molecular and material surfaces is incomplete, in part because measurement of water structure and molecular-scale properties challenges even the most advanced experimental characterization techniques and computational approaches. This review highlights progress in the ongoing development of tools working to answer fundamental questions on the principles that govern the interactions between water and surfaces. One outstanding and critical question is what universal molecular signatures capture the hydrophobicity of different surfaces in an operationally meaningful way, since traditional macroscopic hydrophobicity measures like contact angles fail to capture even basic properties of molecular or extended surfaces with any heterogeneity at the nanometer length scale. Resolving this grand challenge will require close interactions between state-of-the-art experiments, simulations, and theory, spanning research groups and using agreed-upon model systems, to synthesize an integrated knowledge of solvation water structure, dynamics, and thermodynamics.

catalysis (heterogeneous)↗
DOE OSTI2019

Dynamical level-crossing model for the time-dependent electron emission from dielectric surfaces in symmetric dielectric barrier discharges

In field emission plasmas, electrons that initiate plasma formation come from the surface of a metallic electrode, or wall, with emission controlled by the electron-work function of the wall, and can be computed via the Fowler-Nordheim formula. Impinging ions modify the rate at which electrons leave the surface, and are accounted via the coefficient of secondary electron emission. However, in the case of dielectric surfaces, the microscopic mechanism by which electrons are emitted is not as well understood. While simulations of dielectric barrier discharge plasmas assume an initial density of electrons in a time-dependent simulation, whether the presence of electrons is a necessary ambient condition or whether it is a result of emission from a surface is not clear. This is particularly relevant in the context of micro and nanoscale plasma generators when surface-related effects become more important. Here we consider electron emission from dielectric surfaces in the context of dielectric barrier discharges. The configuration of interest consists of two parallel-plate metallic electrodes, each covered by a dielectric layer. Assuming that the initial electrons for plasma formation arise from the surface, we compute the rate of charge transfer from surfaces, which is a necessary, but not sufficient, condition for plasma formation. This paper presents the application of the theory of nonadiabatic transitions (dynamical level crossing) to the problem of electron emission from dielectric surfaces in dielectric barrier discharges. Furthermore, the microscopic model of electron transfer described here has potential applications in the design of micro and nanoscale plasma generators.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Laser Simulations of the Destructive Impact of Nuclear Explosions on Hazardous Asteroids

We present the results of preliminary experiments at laser facilities in which the processes of the undeniable destruction of stony asteroids (chondrites) in space by nuclear explosions on the asteroid surface are simulated based on the principle of physical similarity. We present the results of comparative gasdynamic computations of a model nuclear explosion on the surface of a large asteroid and computations of the impact of a laser pulse on a miniature asteroid simulator confirming the similarity of the key processes in the fullscale and model cases. The technology of fabricating miniature mockups with mechanical properties close to those of stony asteroids is described. For mini-mockups 4–10 mm in size differing by the shape and impact conditions, we have made an experimental estimate of the energy threshold for the undeniable destruction of a mockup and investigated the parameters of its fragmentation at a laser energy up to 500 J. The results obtained confirm the possibility of an experimental determination of the criteria for the destruction of asteroids of various types by a nuclear explosion in laser experiments. We show that the undeniable destruction of a large asteroid is possible at attainable nuclear explosion energies on its surface.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

A surface layer variance heat budget for ENSO

Abstract Characteristics of the El Niño–Southern Oscillation (ENSO), such as frequency, propagation, spatial extent, and amplitude, strongly depend on the climatological background state of the tropical Pacific. Multidecadal changes in the ocean mean state are hence likely to modulate ENSO properties. To better link background state variations with low‐frequency amplitude changes of ENSO, we develop a diagnostic framework that determines locally the contributions of different physical feedback terms on the ocean surface temperature variance. Our analysis shows that multidecadal changes of ENSO variance originate from the delicate balance between the background‐state‐dependent positive thermocline feedback and the atmospheric damping of sea surface temperatures anomalies. The role of higher‐order processes and atmospheric and oceanic nonlinearities is also discussed. The diagnostic tool developed here can be easily applied to other tropical ocean areas and climate phenomena.

Boucharel, Julien↗
DOE OSTI2024

A First-Principles Approach to Modeling Surface Site Stabilities on Multimetallic Catalysts

The study of multimetallic alloys and the multitude of possible surface compositions have sparked a tremendous interest in engineering low-cost materials with high activity and selectivity in heterogeneous catalysis. Multimetallic systems provide complementary functionalities and an unprecedented tunability when designing catalyst formulations. However, due to their immense structural and compositional complexity, the investigation and identification of an optimal catalyst is a tedious and time-consuming process, both experimentally and theoretically. Therefore, theoretical design principles are highly desirable to accelerate the screening of catalyst structures across the vast compositional space. In this paper, we introduce a simple and general model for predicting the site stability of multimetallic surfaces and nanoparticles, which is based on physical principles. The model requires only a small set of density functional theory (DFT) calculations of metal atom binding energies on monometallic and dilute alloy surface slabs to optimize the parameters in the simple model. The resulting model allows for the quantification of the stability of any particular atom site in any conceivable chemical environment across a wide range of morphologies, sizes, and arrangements by interpolating the derived parameters from a monometallic system to a completely diluted alloyed system. Herein, we demonstrate the robustness of the model across an extensive data set of transition metal alloy surfaces and 147-atoms cuboctahedral nanoparticles (NPs) composed of IrRhRu and PtPdRu. In conclusion, our approach yields mean absolute errors of ≈0.15 (IrRhRu), 0.20 (PtPdRu), 0.19 (IrRhRu NP), and 0.26 (PtPdRu NP) eV relative to site binding energies calculated using DFT.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Microstructure-Sensitive modeling of surface roughness and notch effects on extreme value fatigue response

Fatigue life knockdown due to surface roughness induces local stress concentrations. Physical fatigue experiments are crucial to qualify materials for use but are limited in their capability to examine the mechanisms underlying the fatigue crack formation driving force due to these stress concentrations. Microstructure-sensitive computational models can aid in this regard and are employed in this work to examine the effects of surface roughness in Al 7075-T6. Digital microstructure models are subjected to crystal plasticity finite element method (CPFEM) simulations to examine the combined effects of microstructure and grain scale asperities on the driving force for fatigue crack formation. Following elastic–plastic shakedown, mesoscale volume-averaged fatigue indicator parameters (FIPs) are computed within fatigue damage process zones of grains. An increase in the intensity of realistic surface roughness profiles corresponds accordingly to larger FIPs but it is difficult to precisely interpret the mechanisms and effects of this intensification. We thus parametrically investigate surface asperities that couple with microstructure and lack of constraint on slip at the free surface to describe microstructure-sensitive surface roughness knockdown effects on fatigue resistance. The depth of a single valley (i.e., notch) due to surface roughness is found to be more detrimental to fatigue resistance than the radius (i.e., notch width, not to be confused with notch acuity). Finally, we also find that different crystallographic textures, grain morphologies, and number of sampled grains have a limited effect on the depth of influence of these notches.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Reconstruction of the Bi 2 Sr 2 CaCu 2 O 8 + δ Fermi surface

The effects of structural supermodulation with the period $λ ≈ 26$ Å along the $b$ axis of Bi 2 Sr 2 CaCu 2 O 8 + δ have been observed in photoemission studies from the early days as the presence of “diffraction replicas” of the intrinsic electronic structure. Although predicted to affect the electronic structure of the Cu-O plane, the influence of supermodulation potential on Cu-O electrons has never been observed in photoemission. In the present study, we clearly see the effects on the Bi 2 Sr 2 CaCu 2 O 8 + δ electronic structure; we observe a hybridization of the intrinsic bands with the supermodulation replica bands in the form of avoided crossings and a corresponding reconstruction of the Fermi surface. We estimate the hybridization gap, $2Δ_h ~ 25$ meV, in the slightly underdoped samples. The hybridization weakens with doping and the anticrossing can no longer be resolved in strongly overdoped samples. In contrast, the “shadow” replica, shifted by ($π , π$) , is found not to hybridize with the original bands within our detection limits.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

A Traditional Look at SPE Phase 1 Surface Seismic Data: Far-Field Instruments, Measurements, and Analysis

We visually examined surface seismic data from the Source Physics Experiment (SPE) Phase-1 chemical explosions in preparation for waveform analysis and interpretation. Recording stations included far-field (near source) geophone lines, and both permanent network, reoccupied USArray, and temporary stations at local and regional distances. We found that near-source waveforms are dominated by broad band compressional (P), and band limited surface wave (Rg) (< 10 Hz) phases. Distinct, consistent shear (S) phases are difficult to observe visually even with a comprehensive bank of frequency bands. Secondary phases are indistinct at near-local distances, unlike for earthquake sources, especially at the high frequencies of interest for discrimination (e.g. 4-8 Hz), likely due to intense near surface scattering. S phases begin to emerge from the scattered background at and beyond 100 km. We identified regional Pn, Pg and Lg phases to 446 km for SPE-5. The data set is, unfortunately, plagued by poorly recorded instrument responses, or, possibly, time varying site amplification due to human interaction with sensors. Instrument response issues should be fixable, and this should be attempted to make this a truly, high-quality data set for use by the monitoring community.

58 GEOSCIENCES↗
DOE OSTI2020

Excited state dynamics of cis , cis -1,3-cyclooctadiene: UV pump VUV probe time-resolved photoelectron spectroscopy

We present UV pump, vacuum ultraviolet probe time-resolved photoelectron spectroscopy measurements of the excited state dynamics of cis,cis-1,3-cyclooctadiene. A 4.75 eV deep UV pump pulse launches a vibrational wave packet on the first electronically excited state, and the ensuing dynamics are probed via ionization using a 7.92 eV probe pulse. The experimental results indicate that the wave packet undergoes rapid internal conversion to the ground state in under 100 fs. Comparing the measurements with electronic structure and trajectory surface hopping calculations, we are able to interpret the features in the measured photoelectron spectra in terms of ionization to several states of the molecular cation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Tuning microwave losses in superconducting resonators

Abstract The performance of superconducting resonators, particularly cavities for particle accelerators and micro cavities and thin film resonators for quantum computations and photon detectors, has been improved substantially by recent material treatments and technological advances. As a result, the niobium cavities have reached the quality factors Q ∼ 10 11 at 1–2 GHz and 1.5 K and the breakdown radio-frequency (rf) fields H close to the dc superheating field of the Meissner state. These advances raise the questions of whether the state-of-the-art cavities are close to the fundamental limits, what these limits actually are, and to what extent the Q and H limits can be pushed by the materials nano structuring and impurity management. These issues are also relevant for many applications using high-Q thin film resonators, including single-photon detectors and quantum circuits. This topical review outlines basic physical mechanisms of the rf nonlinear surface impedance controlled by quasiparticles, dielectric losses and trapped vortices, as well as the dynamic field limit of the Meissner state. Sections cover methods of engineering an optimum quasiparticle density of states and superfluid density to reduce rf losses and kinetic inductance by pairbreaking mechanisms related to magnetic impurities, rf currents, and proximity-coupled metallic layers at the surface. A section focuses on mechanisms of residual surface resistance, which dominates rf losses at ultra low temperatures. Microwave losses of trapped vortices and their reduction by optimizing the concentration of impurities and pinning potential are also discussed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

A Thickness-Weighted Average Perspective of Force Balance in an Idealized Circumpolar Current

Abstract The exact, three-dimensional, thickness-weighted averaged (TWA) Boussinesq equations are used to diagnose eddy–mean flow interaction in an idealized circumpolar current (ICC). The force exerted by mesoscale eddies on the TWA velocity is expressed as the divergence of the Eliassen–Palm flux tensor. Consistent with previous findings, the analysis indicates that the dynamically relevant definition of the ocean surface layer is composed of the set of buoyancy coordinates that ever reside at the ocean surface at a given horizontal position. The surface layer is found to be a physically distinct object with a diabatic and force balance that is largely isolated from the underlying adiabatic region in the interior. Within the ICC surface layer, the TWA meridional velocity is southward/northward in the top/bottom half and has a value near zero at the bottom. In the top half of the surface layer, the zonal forces due to wind stress and meridional advection of potential vorticity act to accelerate the TWA zonal velocity; equilibrium is obtained by eddies decelerating the zonal flow via a downward flux of eastward momentum that increases with depth. In the bottom half of the surface layer, the accelerating force of the wind stress is balanced by the eddy force and meridional advection of potential vorticity. The bottom of the surface layer coincides with the location where the zonal eddy force, meridional advection of potential vorticity, and zonal wind stress force are all zero. The net meridional transport Sf within the surface layer is a small residual of its southward and northward TWA meridional flows. The mean meridional gradient of the surface layer buoyancy is advected by Sf to balance the surface buoyancy flux.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Collective states and charge density waves in the group IV transition metal trichalcogenides

It has been nearly a century since the original mechanism for charge density wave (CDW) formation was suggested by Peierls. Since then, the term has come to describe several related concepts in condensed matter physics, having their origin in either the electron–phonon or electron–electron interaction. The vast majority of CDW literature deals with systems that are metallic, where discussions of mechanisms related to the Fermi surface are valid. Recently, it has been suggested that semiconducting systems such as TiS 3 and TiSe 2 exhibit behavior related to CDWs. In such cases, the origin of the behavior is more subtle and intimately tied to electron–electron interactions. We introduce the different classifications of CDW systems that have been proposed and discuss work on the group IV transition metal trichalcogenides (TMTs) (ZrTe 3 , HfTe 3 , TiTe 3 , and TiS 3 ), which are an exciting and emergent material system whose members exhibit quasi-one-dimensional properties. TMTs are van der Waals materials and can be readily studied in the few-layer limit, opening new avenues to manipulating collective states. We emphasize the semiconducting compound TiS 3 and suggest how it can be classified based on available data. Although we can conjecture on the origin of the CDW in TiS 3 , further measurements are required to properly characterize it.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Characterization of light-induced potentials in the strong-field dissociation of O 2 +

In this work, we investigate theoretically the imprints of light-induced potentials (LIPs) on the dissociation dynamics of O 2 + molecular ions, as observable in angle-resolved fragment kinetic-energy-release (KER) spectra. Following the vibrational and rotational dynamics of the initial pump-laser-excited cationic nuclear wave packet, while accounting for the dipole coupling between the O 2 + ( a 4 Π u ) and O 2 + ( f 4 Π g ) electronic states in 800-nm 40-fs probe-laser pulses with peak intensities between 10 13 and 10 14 W / cm 2 , we calculate angle-resolved KER spectra which reveal characteristic energy- and angle-dependent fringe structures. These fringes shift downward in energy as the molecular alignment angle θ relative to the probe-pulse polarization direction increases from 0 to π / 2 . The angle-dependent shifts in the KER fringes increase for larger probe-pulse peak intensities and follow the angle and light-wave-intensity dependence of the vibrational spectrum in the associated Floquet bond-hardening well, which is a manifestation of transient O 2 + nuclear-probability trapping in the LIP during dissociation. By examining the rovibrational dynamics of the dissociating molecular cation near the light-induced conical intersection (LICI) in the cationic LIP surface at θ = π / 2 , we identify related angle-dependent structures in the KER spectra, suggesting a means for assessing the significance of LICIs in molecular dissociation pathways.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2017

Characterization and Activation Study of Black Chars Derived from Cellulosic Biomass Pyrolyzed at Very High Temperature

The State of Tennessee, in partnership with the University of Tennessee (UT) and the Oak Ridge National Laboratory (ORNL), has created the RevV! Manufacturing voucher program to help Tennessee manufacturers gain access to the world-class resources at ORNL. As a part of this program, ORNL was working with Proton Power, Inc. (PPI), a rapidly growing company located in Lenoir City, Tennessee. PPI has developed a patented renewable energy system that uses biomass and waste sources to produce inexpensive hydrogen gas or synthetic fuels which are economically competitive with fossil fuels. The pyrolysis process used by PPI in their manufacturing chain generates significant amounts of black carbon char as by-product. The scope of ORNL collaboration with PPI was assessing the black carbon char as a potential feedstock for activated carbon production, as this could be a potentially new revenue stream. During 2015-2016 ORNL received eight char samples from PPI and characterized their initial properties, simulated their physical activation by carbon dioxide, prepared gram-size samples of physically activated carbons, and characterized their surface and porosity properties. This report presents a summary of the work methods employed and the results obtained in the collaborative project between ORNL and PPI.

09 BIOMASS FUELS↗
DOE OSTI2016

Developments in time-resolved x-ray research at APS beamline 7ID

The 7ID beamline of the Advanced Photon Source (APS) is dedicated to time-resolved research using x-ray imaging, scattering, and spectroscopy techniques. Time resolution is achieved via gated detectors and/or mechanical choppers in conjunction with the time structure of the x-ray beam. Three experimental hutches allow for a wide variety of experimental setups. Major areas of research include atomic, molecular, and optical physics; chemistry; condensed matter physics in the bulk, thin film, and surface regimes; and fluid-spray dynamics. Recent developments in facilities at 7ID include a high-power, high-repetition-rate picosecond laser to complement the 1 kHz ultrafast laser. For the ultrafast laser, a newly commissioned optical parametric amplifier provides pump wavelength from 0.2 to 15 µm with energy per pulse up to 200 µJ. A nanodiffraction station has also been commissioned, using Fresnel zone-plate optics to achieve a focused x-ray spot of 300 nm. This nanoprobe is not only used to spatially resolve the evolution of small features in samples after optical excitation, but also has been combined with an intense THz source to study material response under ultrafast electric fields.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2016

Technical Note: Enhancing the surface dose using a weak longitudinal magnetic field

Purpose: The surface dose in radiotherapy is subject to the physical properties of the radiation beam and collimator. The purpose of this work is to investigate the manipulation of surface dose using magnetic fields produced with a resistive magnet. Better understanding of the feasibility and mechanisms of altered surface dose could have important clinical applications where the surface dose must be increased for therapeutic goals, or reduced to enhance the therapeutic benefit. Methods: A resistive magnet capable of generating a peak magnetic field up to 0.24 T was integrated with a cobalt treatment unit. The magnetic fringe field of the magnet was small due to the self-shielding built within the magnet. The magnetic field at the beam collimation jaws of the cobalt irradiator was less than 10 G. The surface dose and depth dose were measured for varying magnetic field strengths. Results: The resistive magnet was able to alter the dose in the buildup region of the {sup 60}Co depth dose significantly, and the magnitude of dose enhancement was directly related to the strength of the longitudinal magnetic field. Peak magnetic fields as low as 0.08 T were able to affect the surface dose. At a peak field of 0.24 T, the authors measured a surface dose enhancement of 2.8-fold. Conclusions: Surface dose enhancement using resistive magnets is feasible. Further experimental study is needed to understand the origin of the scattered electrons that contribute to the increase in surface dose.

07 ISOTOPE AND RADIATION SOURCES↗