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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 595 records · Page 33
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Electron beam surface remelting enhanced corrosion resistance of additively manufactured Ti-6Al-4V as a potential in-situ re-finishing technique

This study explores the effect of surface re-finishing on the corrosion behavior of electron beam manufactured (EBM) Ti-G5 (Ti-6Al-4V), including the novel application of an electron beam surface remelting (EBSR) technique. Specifically, the relationship between material surface roughness and corrosion resistance was examined. Surface roughness was tested in the as-printed (AP), mechanically polished (MP), and EBSR states and compared to wrought (WR) counterparts. Electrochemical measurements were performed in chloride-containing media. It was observed that surface roughness, rather than differences in the underlying microstructure, played a more significant role in the general corrosion resistance in the environment explored here. While both MP and EBSR methods reduced surface roughness and enhanced corrosion resistance, mechanical polishing has many known limitations. The EBSR process explored herein demonstrated positive preliminary results. The surface roughness (R a ) of the EBM-AP material was considerably reduced by 82%. Additionally, the measured corrosion current density in 0.6 M NaCl for the EBSR sample is 0.05 µA cm –2 , five times less than the value obtained for the EBM-AP specimen (0.26 µA cm –2 ).

42 ENGINEERING↗
DOE OSTI2016

Utilization of native oxygen in Eu(RE)-doped GaN for enabling device compatibility in optoelectronic applications

The detrimental influence of oxygen on the performance and reliability of V/III nitride based devices is well known. However, the influence of oxygen on the nature of the incorporation of other co-dopants, such as rare earth ions, has been largely overlooked in GaN. Here, we report the first comprehensive study of the critical role that oxygen has on Eu in GaN, as well as atomic scale observation of diffusion and local concentration of both atoms in the crystal lattice. We find that oxygen plays an integral role in the location, stability, and local defect structure around the Eu ions that were doped into the GaN host. Although the availability of oxygen is essential for these properties, it renders the material incompatible with GaN-based devices. However, the utilization of the normally occurring oxygen in GaN is promoted through structural manipulation, reducing its concentration by 2 orders of magnitude, while maintaining both the material quality and the favorable optical properties of the Eu ions. Furthermore, these findings open the way for full integration of RE dopants for optoelectronic functionalities in the existing GaN platform.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Re-entrance to a ferromagnetic insulator with oxygen-vacancy ordering in the La 0.7 Sr 0.3 MnO 3 /SrTiO 3 superlattice

The charge-density wave is correlated with the properties in transition metal oxides, and regulating this state is important to explore the potential of oxides. Defects could modulate the local environment, in which the effect is subject to the concentration and arrangement, and an artificial arrangement of defect-ordering is highly expected to design the material properties. In this work, the ordering of oxygen vacancies with a preferred location on the (001) La/SrO plane by self-structural optimization was induced in La 0.7 Sr 0.3 MnO 3 /SrTiO 3 superlattices with medium oxygen pressure during SrTiO 3 deposition, and then the ferromagnetic charge-ordering (CO)/charge-density-wave (CDW) state was formed in La 0.7 Sr 0.3 MnO 3 with susceptibility to magnetic field, temperature, and superlattice configuration. In addition, re-entrance to the ferromagnetic insulator CO/CDW could be induced by a high magnetic field. The selective occupancy of oxygen vacancies on the (001) La/SrO plane and the phase fluctuation around the CO/CDW-to-ferromagnetic metal phase transition were critical to the above properties. The interfacial diffusion with atomic-level resolution to control oxygen vacancies could be used in other magnetoelectric systems and corresponding device applications.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Energy supply time in an islanded grid portion re-energized by local renewable sources

When a portion of the low-voltage distribution network, typically a village, is disconnected from the upstream network, due to a fault or maintenance, it can be re-energized temporarily by the distribution system operator. Usually, if closing of a normally open tie-switch connected to a neighboring feeder is not possible, a diesel generator is conveyed to the islanded grid portion and used towards temporary energy supply. This solution though can be costly, environmentally detrimental or n

Marchand, Jane [University Grenoble Alpes]↗
DOE OSTI2020

Re-evaluation of the TSL for Yttrium Hydride

Yttrium hydride (YH x ) is of interest as a high-temperature moderator material in advanced nuclear reactor systems because of its superior ability to retain hydrogen at elevated temperatures. Thermal neutron scattering laws (TSL) for hydrogen bound in yttrium hydride (H-YH 2 ) and yttrium bound in yttrium hydride (Y-YH 2 ) were previously evaluated by Naval Nuclear Laboratory using the ab initio approach and released in ENDF/B-VIII.0. In that work, density functional theory, incorporating the generalized gradient approximation (GGA) for the exchange-correlation energy, was used to simulate the face-centered cubic structure of YH 2 and calculate the interatomic Hellmann-Feynman forces for a 2×2×2 supercell containing 96 atoms. Lattice dynamics calculations using PHONON were used to determine the phonon density of states. The calculated phonon density of states for H and Y in YH 2 were then used to prepare H-YH 2 and Y-YH 2 TSL evaluations, in the incoherent approximation, using the LEAPR module of NJOY. In addition, elastic scattering was assumed to be incoherent for both H and Y. While the incoherent elastic scattering approximation is appropriate for H-YH 2 , it introduces an undesirable approximation for Y-YH 2 . In this work, we re-evaluate the TSL for Y-YH 2 using FLASSH (Full Law Analysis Scattering System Hub). Y-YH 2 is evaluated using the FLASSH generalized coherent elastic scattering capability in order to capture the Bragg peaks associated with the YH 2 crystal structure which were neglected in the prior NJOY-based evaluation due to limitations in LEAPR. An experimental approach to validate the Y-YH 2 TSL using neutron transmission measurements is discussed.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

Re-evaluating the prompt fission neutron spectrum of spontaneously fissioning 252 Cf

The prompt fission neutron spectrum (PFNS) of spontaneously fissioning 252 Cf is a Neutron Data Standards observable. Nearly all fission spectra of actinides were measured relative to it, using efficiencies derived from it, or analyzed with simulations validated by it. The current Standards evaluation was published by W. Mannhart in 1987. It could not be updated because the evaluation input, experimental mean values and covariances, were lost. First, we attempt to reproduce it. However, Mannhart’s evaluation can only be reproduced within its one-σ uncertainties as some of its aspects (e.g., experimental covariances, rejected data points) remain unknown. Therefore, a new evaluation is presented: We revisit all existing experimental 252 Cf(sf) PFNS data, including those published after the release of the current Standards evaluation, and re-estimate associated covariances. The newly evaluated 252 Cf(sf) PFNS differs distinctly from Mannhart’s below 300 keV and extends it to lower and higher outgoing neutron energies (500 eV–25 MeV). The new evaluated uncertainties are larger from 3–9 MeV and smaller otherwise. Spectrum averaged cross sections of importance to the International Reactor Dosimetry and Fusion File community calculated with the new spectrum are close to those calculated with Mannhart’s evaluation and agree with experimental values well within their uncertainties.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2014

Electric field control of spin re-orientation in perpendicular magnetic tunnel junctions—CoFeB and MgO thickness dependence

We report an investigation of electric-field (EF) control of spin re-orientation as functions of the thicknesses of CoFeB free layer (FL) and MgO layer in synthetic-antiferromagnetic pinned magnetic tunnel junctions with perpendicular magnetic anisotropy. It is found that the EF modulates the coercivity (Hc) of the FL almost linearly for all FL thicknesses, while the EF efficiency, i.e., the slope of the linearity, increases as the FL thickness increases. This linear variation in Hc is also observed for larger MgO thicknesses (≥1.5 nm), while the EF efficiency increases only slightly from 370 to 410 Oe nm/V when MgO thickness increases from 1.5 to 1.76 nm. We have further observed the absence of quasi-DC unipolar switching. We discuss its origin and highlight the underlying challenges to implement the EF controlled switching in a practical magnetic memory.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Extending DFT-based genetic algorithms by atom-to-place re-assignment via perturbation theory: A systematic and unbiased approach to structures of mixed-metallic clusters

Energy surfaces of metal clusters usually show a large variety of local minima. For homo-metallic species the energetically lowest can be found reliably with genetic algorithms, in combination with density functional theory without system-specific parameters. For mixed-metallic clusters this is much more difficult, as for a given arrangement of nuclei one has to find additionally the best of many possibilities of assigning different metal types to the individual positions. In the framework of electronic structure methods this second issue is treatable at comparably low cost at least for elements with similar atomic number by means of first-order perturbation theory, as shown previously [F. Weigend, C. Schrodt, and R. Ahlrichs, J. Chem. Phys. 121, 10380 (2004)]. In the present contribution the extension of a genetic algorithm with the re-assignment of atom types to atom sites is proposed and tested for the search of the global minima of PtHf{sub 12} and [LaPb{sub 7}Bi{sub 7}]{sup 4−}. For both cases the (putative) global minimum is reliably found with the extended technique, which is not the case for the “pure” genetic algorithm.

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

Passivity analysis for a winged re-entry vehicle

Application of simple adaptive control (SAC) theory to the design of guidance and control systems for winged re-entry vehicles has been proven successful. To apply SAC to these non-linear and non-stationary systems, it needs to be Almost Strictly Passive (ASP), which is an extension of the Almost Strictly Positive Real (ASPR) condition for linear, time-invariant systems. To fulfill the ASP condition, the controlled, non-linear system has to be minimum-phase (i.e., the zero dynamics is stable), and there is a specific condition for the product of output and input matrix. Earlier studies indicate that even the linearised system is not ASPR. The two problems at hand are: 1) the system is non-minimum phase when flying with zero bank angle, and 2) whenever there is hybrid control, e.g., yaw control is established by combined reaction and aerodynamic control for the major part of flight, the second ASPR condition cannot be met. In this paper we look at both issues, the former related to the guidance system and the latter to the attitude-control system. It is concluded that whenever the nominal bank angle is zero, the passivity conditions can never be met, and guidance should be based on nominal commands and a redefinition of those whenever the error becomes too large. For the remaining part of the trajectory, the passivity conditions are marginally met, but it is proposed to add feedforward compensators to alleviate these conditions. The issue of hybrid control is avoided by redefining the controls with total control moments and adding a so-called control allocator. Deriving the passivity conditions for rotational motion, and evaluating these conditions along the trajectory shows that the (non-linear) winged entry vehicle is ASP. The sufficient conditions to apply SAC for attitude control are thus met.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Electronic and optical properties of RESn{sub 3} (RE=Pr & Nd) intermetallics: A first principles study

A theoretical study of structural, electronic and optical properties of RESn{sub 3} (RE = Pr & Nd) intermetallics have been investigated systematically using first principles density functional theory. The calculations are carried out within the PBE-GGA and LSDA for the exchange correlation potential. The ground state properties such as lattice parameter (a{sub 0}), bulk modulus (B) and its pressure derivative (B′) are calculated and the calculated lattice parameters show well agreement with the experimental results. We first time predict elastic constants for these compounds. From energy dispersion curves, it is found that these compounds are metallic in nature. The linear optical response of these compounds are also studied and the higher value of static dielectric constant shows the possibility to use them as good dielectric materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Creating tuneable microwave media from a two-dimensional lattice of re-entrant posts

The potential capabilities of resonators based on two dimensional arrays of re-entrant posts is demonstrated. Such posts may be regarded as magnetically coupled lumped element microwave harmonic oscillators, arranged in a 2D lattices structure, which is enclosed in a 3D cavity. By arranging these elements in certain 2D patterns, we demonstrate how to achieve certain requirements with respect to field localisation and device spectra. Special attention is paid to symmetries of the lattices, mechanical tuning, design of areas of high localisation of magnetic energy; this in turn creates unique discrete mode spectra. We demonstrate analogies between systems designed on the proposed platform and well known physical phenomena such as polarisation, frustration, and Whispering Gallery Modes. The mechanical tunability of the cavity with multiple posts is analysed, and its consequences to optomechanical applications is calculated. One particular application to quantum memory is demonstrated with a cavity design consisting of separate resonators analogous to discrete Fabry–Pérot resonators. Finally, we propose a generalised approach to a microwave system design based on the concept of Programmable Cavity Arrays.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Structural, electronic and elastic properties of RERu{sub 2} (RE=Pr and Nd) Laves phase intermetallic compounds

We have performed the first-principles calculations to study the structural, electronic and elastic properties of RERu{sub 2} (RE = Pr and Nd) Laves phase intermetallic compounds using full-potential linearized augmented plane wave (FP-LAPW) method based on density functional theory (DFT) within the generalized gradient approximation (GGA) for exchange and correlation potential. The optimized lattices constant are in reasonable agreement with available experimental data. The electronic properties are analyzed in terms of band structures, total and partial density of states, which confirm their metallic character. The calculated elastic constants infer that these compounds are mechanically stable in C15 (MgCu{sub 2} type) structure and found to be ductile in nature.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Structural, electronic and elastic properties of REIr{sub 2} (RE=La and Ce) Laves phase compounds

REIr{sub 2} (RE = La and Ce) Laves phase intermetallic compounds were investigated with respect to their structural, electronic and elastic properties using full potential linearized augmented plane wave (FP-LAPW) method within generalized gradient approximation (GGA) as implemented in WIEN2k code. The ground state properties such as lattice constants (a{sub 0}), bulk modulus (B), pressure derivative of bulk modulus (B′) and density of state at Fermi level N(E{sub F}) have been obtained by optimization method. The electronic structure (BS, TDOS and PDOS) reveals that these Laves phase compounds are metallic in nature. The calculated elastic constants indicate that these compounds are mechanically stable at ambient pressure and found to be ductile in nature.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Molecular structure determination: Equilibrium structure of pyrimidine (m-C 4 H 4 N 2 ) from rotational spectroscopy (reSE) and high-level ab initio calculation (re) agree within the uncertainty of experimental measurement

The pure rotational spectrum of pyrimidine (m-C 4 H 4 N 2 ), the meta-substituted dinitrogen analog of benzene, has been studied in the millimeter-wave region from 235 GHz to 360 GHz. The rotational spectrum of the ground vibrational state has been assigned and fit to yield accurate rotational and distortion constants. Over 1700 distinct transitions were identified for the normal isotopologue in its ground vibrational state and least-squares fit to a partial sextic S-reduced Hamiltonian. Transitions for all four singly substituted 13 C and 15 N isotopologues were observed at natural abundance and were likewise fit. Deuterium-enriched samples of pyrimidine were synthesized, giving access to all eleven possible deuterium-substituted isotopologues, ten of which were previously unreported. Experimental values of rotational constants and computed values of vibration–rotation interaction constants and electron-mass corrections were used to determine semi-experimental equilibrium structures (r e SE ) of pyrimidine. The r e SE structure obtained using coupled-cluster with single, double, and perturbative triple excitations [CCSD(T)] corrections shows exceptional agreement with the re structure computed at the CCSD(T)/cc-pCV5Z level (≤0.0002 Å in bond distance and ≤0.03° in bond angle). Of the various computational methods examined, CCSD(T)/cc-pCV5Z is the only method for which the computed value of each geometric parameter lies within the statistical experimental uncertainty (2σ) of the corresponding semi-experimental coordinate. The exceptionally high accuracy and precision of the structure determination is a consequence of the large number of isotopologues measured, the precision and extent of the experimental frequency measurements, and the sophisticated theoretical treatment of the effects of vibration–rotation coupling and electron mass. Taken together, these demanding experimental and computational studies establish the capabilities of modern structural analysis for a prototypical monocyclic aromatic compound.

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

Re-examining the silicon self-interstitial charge states and defect levels: A density functional theory and bounds analysis study

The self-interstitial atom (SIA) is one of two fundamental point defects in bulk Si. Isolated Si SIAs are extremely difficult to observe experimentally. Even at very low temperatures, they anneal before typical experiments can be performed. Given the challenges associated with experimental characterization, accurate theoretical calculations provide valuable information necessary to elucidate the properties of these defects. Previous studies have applied Kohn–Sham density functional theory (DFT) to the Si SIA, using either the local density approximation or the generalized gradient approximation to the exchange-correlation (XC) energy. The consensus of these studies indicates that a Si SIA may exist in five charge states ranging from -2 to +2 with the defect structure being dependent on the charge state. This study aims to re-examine the existence of these charge states in light of recently derived “approximate bounds” on the defect levels obtained from finite-size supercell calculations and new DFT calculations using both semi-local and hybrid XC approximations. We conclude that only the neutral and +2 charge states are directly supported by DFT as localized charge states of the Si SIA. Within the current accuracy of DFT, our results indicate that the +1 charge state likely consists of an electron in a conduction-band-like state that is coulombically bound to a +2 SIA. Furthermore, the -1 and -2 charge states likely consist of a neutral SIA with one and two additional electrons in the conduction band, respectively.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Adiabatic and isothermal configurations for Re 4 Si 7 transverse thermoelectric power generators

We report that transverse thermoelectric generators (TTEGs) have the potential to overcome two challenging problems that limit the commercial application of classical thermoelectric generators (TEGs): the significant irreversible efficiency losses in the contacts and the thermal degradation of the contacts at the hot end. TTEGs are built from a single material that can generate a thermoelectric current in a direction that is orthogonal to a temperature gradient. They only require a single set of contacts that are displaced away from the hot end. Here, we experimentally explore the device design considerations for optimizing the performance of this far less explored class of thermal-to-electric generation devices. We fabricate Re 4 Si 7 TTEGs and show that there is no measurable loss in efficiency with a single set of contacts that are midway between the hot and cold ends. We show that a new effect must be considered: the appearance of transverse thermal gradients that lead to significant differences between the performance of TTEGs implemented in isothermal and adiabatic geometries. The isothermal TTEG configuration leads to much higher device efficiencies. Overall, this work highlights how different the design of TTEGs is from that of conventional TEGs and the importance of controlling the device geometry for optimum waste heat recovery.

30 DIRECT ENERGY CONVERSION↗