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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 1,567 records · Page 87
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

Epitaxial growth and physical properties of ternary nitride thin films by polymer-assisted deposition

Epitaxial layered ternary metal-nitride FeMoN 2 , (Fe 0.33 Mo 0.67 )MoN 2 , CoMoN 2 , and FeWN 2 thin films have been grown on c-plane sapphire substrates by polymer-assisted deposition. The ABN 2 layer sits on top of the oxygen sublattices of the substrate with three possible matching configurations due to the significantly reduced lattice mismatch. The doping composition and elements affect not only the out-of-plane lattice parameters but also the temperature-dependent electrical properties. These films have resistivity in the range of 0.1–1 mΩ·cm, showing tunable metallic or semiconducting behaviors by adjusting the composition. A modified parallel connection channel model has been used to analyze the grain boundary and Coulomb blockade effect on the electrical properties. Furthermore, the growth of the high crystallinity layered epitaxial thin films provides an avenue to study the composition-structure-property relationship in ABN 2 materials through A and B-site substitution.

36 MATERIALS SCIENCE↗
DOE OSTI2023

All-electron APW+ lo calculation of magnetic molecules with the SIRIUS domain-specific package

We report APW+lo (augmented plane wave plus local orbital) density functional theory (DFT) calculations of large molecular systems using the domain specific SIRIUS multi-functional DFT package. The APW and FLAPW (full potential linearized APW) task and data parallelism options and the advanced eigen-system solver provided by SIRIUS can be exploited for performance gains in ground state Kohn–Sham calculations on large systems. This approach is distinct from our prior use of SIRIUS as a library backend to another APW+lo or FLAPW code. We benchmark the code and demonstrate performance on several magnetic molecule and metal organic framework systems. We show that the SIRIUS package in itself is capable of handling systems as large as a several hundred atoms in the unit cell without having to make technical choices that result in the loss of accuracy with respect to that needed for the study of magnetic systems.

Chemistry↗
DOE OSTI2026

Exotic Uses of Neutrons an X-rays as Probes for Chiral Magnets (Early Career Award) (Final Report)

This is the final report for Exotic Uses of Neutrons an X-rays as Probes for Chiral Magnets, an Early Career award to Prof. Dustin Gilbert, University of Tennessee, running 09/01/2020 - 08/31/2025. This project used neutron scattering as a unique tool to investigate magnetic chiral structures. Neutron scattering is a powerful technique in which the neutron wavepacket scatters from nuclear or magnetic structures, providing insight into the structure of a material and its magnetic features. In this work, we focused on chiral magnetic structures. Most magnetic materials are colinear ferro- or antiferromagnets, where the spin moments align parallel or anti-parallel with their neighbors. In some materials, the magnetic moments instead curl and can form closed loops. These structures, with the additional feature that the core and perimeter are oriented in opposite out-of-plane directions, exhibit a property called topology; these structures are known as skyrmions. Topology is a broadly used term, but here it refers to a magnetic configuration that cannot be created or destroyed through any continuous transformation. For these looped structures, the closed loop cannot be destroyed continuously, giving rise to unique properties such as collective dynamics and particle-like behavior. This also raises fundamental questions about how such structures form and evolve.

36 MATERIALS SCIENCE↗
NASA NTRS1990

Flight control issues of the next generation space transportation launch vehicles

Some of the issues that affect the flight control and guidance system designs for vertical-takeoff and horizontal-takeoff vehicles were investigated. A two-stage all-rocket vehicle was used to represent the vertical-takeoff system and a generic aerospace plane concept to represent the horizontal-takeoff vehicle. Two flight control issues for the vertical-takeoff rocket were uncovered. The first was the large gimbal angle range required for pitch trim when using parallel mated vehicles. The second was control during staging. Two issues were also identified for the air-breathing vehicle. The first is that the drag losses due to aerodynamic trim are a significant fraction of the total ideal velocity required to achieve orbit. The second issue is that since the vehicle flies at high dynamic pressure for most of the ascent, the guidance system design will be more difficult to ensure accurate insertion than that for the vertical-takeoff rocket system.

Powell, Richard W.↗
NASA NTRS1997

Determination of Stress Intensity Factor Distributions for "Interface" Cracks in Incompressible, Dissimilar Materials

The present study was undertaken in order to develop test methods and procedures for measuring the variation of the stress intensity factor through the thickness in bimaterial specimens containing cracks within and parallel to the bond line using the frozen stress photoelastic method. Since stress freezing materials are incompressible above critical temperature, and since thick plates are to be employed which tend to produce a state of plane strain near the crack tip, the interface near tip fracture equations reduce to the classic form for homogeneous materials. Moreover, zero thickness interfaces do not exist when materials are bonded together. It was decided early on that it would be important to insure a uniform straight and accurate crack tip region through the thickness of the body to reduce scatter in the SIF distribution through the thickness. It was also observed that rubberlike materials which were desired to be modeled exhibited significant tip blunting prior to crack extension and that some blunting of the tip would provide a more realistic model. It should be noted that, in normal stress freezing photoelastic work, it is considered good practice to avoid utilizing data near bond lines in photoelastic models due to the bond line stresses which inevitably develop when two parts are bonded together. Thus, the present study involves certain exploratory aspects in deviating from standard practice in stress freezing work. With the above ideas in mind, several different test methods were investigated and are described in the following sections and appendices. The geometry selected for the program was a thick, edge cracked specimen containing a bond line.

Smith, C. W.↗
NASA NTRS2010

Ultrasound Imaging of Spine: State of the Art and Utility for Space Flight

Introduction: Ultrasound imaging (sonography) has been increasingly used for both primary diagnosis and monitoring of musculoskeletal injury, including fractures. In certain injuries, sonography has been shown to equal or surpass Magnetic Resonance Imaging in accuracy. Long-term exposure to reduced gravity may be expected to cause physiological and anatomical changes of the musculoskeletal system, which are not fully described or understood. In a limited-resource environment like space flight, sonography will likely remain the only imaging modality; therefore, further attention to its potential is warranted, including its ability to image anatomical deviations as well as irregularities of vertebrae and the spinal column. Methods: A thorough review of literature was conducted on the subject. A multipurpose ultrasound system was used to identify specific vertebrae, intervertebral disks, and other structures of the cervical spine in healthy volunteers, selected to represent various age, gender, and Body Mass Index (BMI) groups. Sonographic views were sought that would parallel radiographic views and signs used in the diagnosis of cervical spine injuries. Results: While using widely accepted radiographic signs of cervical spine injury, this sonographic protocol development effort resulted in successful identification of scanning planes and imaging protocols that could serve as alternatives for radiography. Some of these views are also applicable to diagnosing degenerative disk and bone disease, and other non-traumatic spine pathology. Strong, preliminary correlation has been demonstrated in a number of clinical cases between sonography and other imaging modalities. Conclusion: In the absence of radiography, sonography can be used to diagnose or rule out certain common types of cervical spine conditions including injury. Clinical validation of the findings appears to be realistic and would facilitate establishment of new sonographic protocols for special environments with lacking radiographic capability, such as human space flight.

Sargsyan, Ashot E.↗
NASA NTRS1993

Alfven wave transport effects in the time evolution of parallel cosmic-ray modified shocks

Some of the issues associated with a more complete treatment of Alfven transport in cosmic ray shocks are explored qualitatively. The treatment is simplified in some important respects, but some new issues are examined and for the first time a nonlinear, time dependent study of plane cosmic ray mediated shocks with both the entropy producing effects of wave dissipation and effects due to the Alfven wave advection of the cosmic ray relative to the gas is included. Examination of the direct consequences of including the pressure and energy of the Alfven waves in the formalism began.

Jones, T. W.↗
DOE OSTI2017

Synthesis and characterization of the heavy-fermion compound CePtAl 4 Ge 2

Here, we report the synthesis of the Ce-based quaternary compound CePtAl 4 Ge 2 that crystallizes in the trigonal structure (space group R 3¯m, 166) with unit cell parameters, a = 4.1995(5) Å, c = 31.851(7) Å, and γ = 120°. Powder X-ray diffraction and energy dispersive X-ray spectroscopy show that CePtAl 4 Ge 2 (LaPtAl 4 Ge 2 ) is in a single, homogeneous phase. Magnetic susceptibility, electrical resistivity, and heat capacity measurements of CePtAl 4 Ge 2 show that it exhibits antiferromagnetic behavior below 2.3 K. The magnetic susceptibility for the magnetic field applied perpendicular (χ ab ) and parallel (χ c ) to the crystalline c-axis is very anisotropic, and the susceptibility ratio (χ ab /χ c ) reaches a maximum value of 10, indicating that the spin easy axis is within the Ce plane. The entropy recovered at T N is consistent with the doublet ground state of the crystal field split J = 5/2 multiplet of Ce 3+ ions.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Complexity of deformation mechanism in neutron-irradiated 304L austenitic stainless steel at microstructural scale

The deformation mechanisms of neutron-irradiated 304 L stainless steel have been investigated using the in-situ electron backscattered diffraction (EBSD) technique. To decipher the role of irradiation, a detailed analysis was performed on irradiated miniature samples and compared with nonirradiated samples. Furthermore, at three levels of engineering strain, —0.0%, 4.8%, and 14.5%—microstructural features as well as EBSD were recorded at the identical location during in-situ deformation testing. Post-mortem analysis of the EBSD data revealed that the neutron-irradiated samples had higher fractions of the slip bands even at low amounts of deformation. Along with the slip bands, the neutron-irradiated sample showed the twins and martensitic phase formed almost parallel to the slip bands. In addition, the image results also indicated that the formation of twins and phases associated with the slip bands. A detailed mechanistic understanding has been investigated to identify the (111)γ planes orientation with respect to the loading direction associated with the formation of twins and martensite. The newly formed deformation twins and martensite were also found to maintain this relationship when they existed together.

304L austenitic stainless steel↗
DOE OSTI2025

Noncollinear ground states of solids with a source-free exchange correlation functional

In this paper, we expand upon the source-free (SF) exchange correlation (XC) functional developed by Sangeeta Sharma and coworkers to plane-wave density functional theory (DFT) based on the projector augmented wave (PAW) method. This constraint is implemented by the current authors within the VASP source code, using a fast Poisson solver that capitalizes on the parallel three-dimensional fast Fourier transforms (FFTs) implemented in VASP. Using this modified XC functional, we explore the improved convergence behavior that results from applying this constraint to the GGA-PBE+U+J functional. In the process, we compare the noncollinear magnetic ground state computed by each functional and their SF counterpart for a select number of magnetic materials in order to provide a metric for comparing with experimentally determined magnetic orderings. We observe significantly improved agreement with experimentally measured magnetic ground-state structures after applying the source-free constraint. Furthermore, we explore the importance of considering probability current densities in spin-polarized systems, even under no applied field. We analyze the XC torque as well, in order to provide theoretical and computational analyses of the net XC magnetic torque induced by the source-free constraint. Along these lines, we highlight the importance of properly considering the real-space integral of the source-free local magnetic XC field. Our analyses on probability currents, net torque, and constant terms draw additional links to the rich body of previous research on spin-current density functional theory (SCDFT), and pave the way for future extensions and corrections to the SF corrected XC functional.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1988

X-ray performance of the LAMAR protoflight mirror

A grazing incidence X-ray mirror in the Kirkpatrick-Baez geometry was constructed and tested. Its geometric aperture measures 20 by 30 cm and its length is 100 cm. The focal length is 3.4 m measured from the front to the focal plane. It is the first of eight mirrors to be built for the LAMAR experiment of the Shuttle High Energy Astrophysics Laboratory. Its angular resolution was measured at 1.5 and 6.4 keV in a quasi-parallel X-ray beam at the Marshall Space Flight Center. The half-power width (HPW) of the resolution function projectd along a horizontal axis is 31-sec of arc at both energies and in visible light. With the addition of small isolation pads the mirror is able to withstand the vibration and acceleration levels of a Space Shuttle launch. The resolution remains under 35-sec of arc HPW for changes in temperature of 9.5 C and when a modest temperature gradient is imposed on the mirror.

Fabricant, Daniel G.↗
NASA NTRS2016

Electron Energization and Mixing Observed by MMS in the Vicinity of an Electron Diffusion Region During Magnetopause Reconnection

Measurements from the Magnetospheric Multiscale (MMS) mission are reported to show distinct features of electron energization and mixing in the diffusion region of the terrestrial magnetopause reconnection. At the ion jet and magnetic field reversals, distribution functions exhibiting signatures of accelerated meandering electrons are observed at an electron out-of-plane flow peak. The meandering signatures manifested as triangular and crescent structures are established features of the electron diffusion region (EDR). Effects of meandering electrons on the electric field normal to the reconnection layer are detected. Parallel acceleration and mixing of the inflowing electrons with exhaust electrons shape the exhaust flow pattern. In the EDR vicinity, the measured distribution functions indicate that locally, the electron energization and mixing physics is captured by two-dimensional reconnection, yet to account for the simultaneous four-point measurements, translational invariant in the third dimension must be violated on the ion-skin-depth scale.

Chen, Li-Jen↗
DOE OSTI2017

Transitioning NWChem to the Next Generation of Manycore Machines

The NorthWest chemistry (NWChem) modeling software is a popular molecular chemistry simulation software that was designed from the start to work on massively parallel processing supercomputers [1-3]. It contains an umbrella of modules that today includes self-consistent eld (SCF), second order Møller-Plesset perturbation theory (MP2), coupled cluster (CC), multiconguration self-consistent eld (MCSCF), selected conguration interaction (CI), tensor contraction engine (TCE) many body methods, density functional theory (DFT), time-dependent density functional theory (TDDFT), real-time time-dependent density functional theory, pseudopotential plane-wave density functional theory (PSPW), band structure (BAND), ab initio molecular dynamics (AIMD), Car-Parrinello molecular dynamics (MD), classical MD, hybrid quantum mechanics molecular mechanics (QM/MM), hybrid ab initio molecular dynamics molecular mechanics (AIMD/MM), gauge independent atomic orbital nuclear magnetic resonance (GIAO NMR), conductor like screening solvation model (COSMO), conductor-like screening solvation model based on density (COSMO-SMD), and reference interaction site model (RISM) solvation models, free energy simulations, reaction path optimization, parallel in time, among other capabilities [4]. Moreover, new capabilities continue to be added with each new release.

Bylaska, Eric J.↗
DOE OSTI2018

Localized and Intense Energy Conversion in the Diffusion Region of Asymmetric Magnetic Reconnection

We assess a high-resolution simulation of magnetopause reconnection observed by the Magnetospheric Multiscale mission and explain the occurrence of strongly localized dissipation with an amplitude more than an order of magnitude larger than expected. Unlike symmetric reconnection, wherein reconnection of the ambient reversed magnetic field drives the dissipation, we discover that the annihilation of the self-generated, out-of-plane (Hall) magnetic field plays the dominant role. Electrons flow along the magnetosheath separatrices, converge in the diffusion region, and jet past the X-point into the magnetosphere. The resulting accumulation of negative charge generates intense parallel electric fields that eject electrons along the magnetospheric separatrices and produce field-aligned beams. Many of these features match Magnetospheric Multiscale observations.

30 DIRECT ENERGY CONVERSION↗
DOE OSTI2014

Observation of spin-dependent quantum well resonant tunneling in textured CoFeB layers

We report the observation of spin-dependent quantum well (QW) resonant tunneling in textured CoFeB free layers of single MgO magnetic tunnel junctions (MTJs). The inelastic electron tunneling spectroscopy spectra clearly show the presence of resonant oscillations in the parallel configuration, which are related with the appearance of majority-spin Δ{sub 1} QW states in the CoFeB free layer. To gain a quantitative understanding, we calculated QW state positions in the voltage-thickness plane using the so-called phase accumulation model (PAM) and compared the PAM solutions with the experimental resonant voltages observed for a set of MTJs with different CoFeB free layer thicknesses (t{sub fl} = 1.55, 1.65, 1.95, and 3.0 nm). An overall good agreement between experiment and theory was obtained. An enhancement of the tunnel magnetoresistance with bias is observed in a bias voltage region corresponding to the resonant oscillations.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Observation of dust torus with poloidal rotation in direct current glow discharge plasma

Observation of dust cloud rotation in parallel-plate DC glow discharge plasma is reported here. The experiments are carried out at high pressures (∼130 Pa) with a metallic ring placed on the lower electrode (cathode). The dust cloud rotates poloidally in the vertical plane near the cathode surface. This structure is continuous toroidally. Absence of magnetic field rules out the possibility of E × B induced ion flow as the cause of dust rotation. The dust rotational structures exist even with water cooled cathode. Therefore, temperature gradient driven mechanisms, such as thermophoretic force, thermal creep flow, and free convection cannot be causing the observed dust rotation. Langmuir probe measurement reveals the existence of a sharp density gradient near the location of the rotating dust cloud. The gradient in the density, giving rise to a gradient in the ion drag force, has been identified as the principal cause behind the rotation of dust particles.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
NASA NTRS1987

Centrifugal acceleration of ions in the polar magnetosphere

The transport of ionospheric ions originating near the dayside cusp into the magnetotail is parametrically studied using a 3-D model of ion trajectories. It is shown that the centrifugal term in the guiding center parallel force equation dominates the parallel motion after about 4 Re geocentric distance. The dependence of the equatorial crossing distance on initial latitude, energy and convection electric field is presented for ions originating on the dayside ionosphere in the noon-midnight plane. It is also found that up to altitudes of about 5 Re, the motion is similar to that of a bead on a rotating rod, for which a simple analytical solution exists.

Swinney, Kenneth R.↗