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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 OSTI2013

Ln₃FeGaQ₇: A new series of transition-metal rare-earth chalcogenides

A new series of transition-metal rare-earth chalcogenides, Ln₃FeGaQ₇ (Ln=Nd, Sm, Gd, Dy, Q=S; Ln=Nd, Gd, Dy, Q=Se), have been synthesized by solid state reactions. They are isostructural and crystallize in the space group P6₃. They adopt a three-dimensional framework composed of LnQ₇ monocapped trigonal prisms with the interesting 1 ∞ [FeS₃]⁴⁻ chains and isolated GaQ₄ tetrahedra lying in two sets of channels in the framework. Magnetic susceptibility measurements on Ln₃FeGaQ₇ (Ln=Gd, Dy; Q=S, Se) indicate that they are paramagnetic and obey the Curie–Weiss law. Based on the diffuse reflectance spectra, Ln₃FeGaQ₇ (Ln=Gd, Dy; Q=S, Se) should have band gaps smaller than 0.5 eV. Electronic conductivity measurement on Dy₃FeGaSe₇ demonstrates semiconducting behavior with σ₃₀₀=0.124 S/cm. The first-principles calculations were also performed to study the electronic structures of these compounds. - Graphical abstract: Ln₃FeGaQ₇ adopt a three-dimensional framework composed of LnQ₇ monocapped trigonal prisms with interesting 1 ∞ [FeS₃]⁴⁻ chains and isolated GaQ₄ tetrahedra lying in two sets of channels in the framework. Highlights: • New compounds, Ln₃FeGaQ₇ (Ln=Nd, Sm, Gd, Dy, Q=S, Se), were synthesized. • They are isostructural and crystallize in the noncentrosymmetric space group P6₃. • They adopt a three-dimensional framework built by LnQ₇ monocapped trigonal prisms. • Ln₃FeGaQ₇ (Ln=Gd, Dy; Q=S, Se) are paramagnetic and obey the Curie–Weiss law. • Electronic conductivity of Dy₃FeGaSe₇ shows semiconducting behavior.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Magnetic phase diagram of the iron pnictides in the presence of spin-orbit coupling: Frustration between C 2 and C 4 magnetic phases

We investigate the impact of spin anisotropic interactions, promoted by spin-orbit coupling, on the magnetic phase diagram of the iron-based superconductors. Three distinct magnetic phases with Bragg peaks at (π,0) and (0, π) are possible in these systems: one C 2 (i.e., orthorhombic) symmetric stripe magnetic phase and two C 4 (i.e., tetragonal) symmetric magnetic phases. While the spin anisotropic interactions allow the magnetic moments to point in any direction in the C 2 phase, they restrict the possible moment orientations in the C 4 phases. As a result, an interesting scenario arises in which the spin anisotropic interactions favor a C 2 phase, but the other spin isotropic interactions favor a C 4 phase. We study this frustration via both mean-field and renormalization-group approaches. We find that, to lift this frustration, a rich magnetic landscape emerges well below the magnetic transition temperature, with interesting C 2 , C 4 , and mixed C 2 – C 4 phases. Near the putative magnetic quantum critical point, spin anisotropies promote a stable Gaussian fixed point in the renormalization-group flow, which is absent in the spin isotropic case, and is associated with a near-degeneracy between C 2 and C 4 phases. Here, we argue that this frustration is the reason why most C 4 phases in the iron pnictides only appear inside the C 2 phase, and discuss additional manifestations of this frustration in the phase diagrams of these materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

The interaction between cations and anionic groups inducing SHG enhancement in a series of apatite-like crystals: A first-principles study

It is an interesting topic to reveal the origin of the SHG intensity enhancement after substitution from alkali and alkali-earth metal atoms to cadmium in a series of apatite-like borates KSr{sub 4}(BO{sub 3}){sub 3}, Ca{sub 5}(BO{sub 3}){sub 3}F, Cd{sub 5}(BO{sub 3}){sub 3}F. Combined with the first-principles method, SHG-density method and real-space atom-cutting method, the electronic structure, the optical properties and the contribution of respective ion and ion groups have been investigated. Second harmonic generation (SHG) responses are mainly attributed to BO{sub 3} groups with π conjugated configuration and their alignment framework. The contributions of A site are more important in CaBOF and CdBOF compounds than in KSrBO. It is also demonstrated that the strong covalent interactions between the boron–oxygen groups and the cadmium atoms contribute the enhancement of SHG responses after substitution from alkali and alkali-earth metal atoms. - graphical abstract: Combined with the first-principles method, SHG-density method and real-space atom-cutting method, the enhancement of SHG response are attributed to the interaction between cadmium and BO{sub 3} groups. - Highlights: • SHG response on a series of apatite-like borates was studied by a SHG-density method. • SHG responses are mainly attributed to BO{sub 3} groups and their alignment framework. • The contributions of A site are more important in CaBOF and CdBOF than in KSrBO. • Covalent interaction between BO and Cd is responsible for SHG of CdBOF.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1986

Working group report on beam plasmas, electronic propulsion, and active experiments using beams

The JPL Workshop addressed a number of plasma issues that bear on advanced spaceborne technology for the years 2000 and beyond. Primary interest was on the permanently manned space station with a focus on identifying environmentally related issues requiring early clarification by spaceborne plasma experimentation. The Beams Working Group focused on environmentally related threats that platform operations could have on the conduct and integrity of spaceborne beam experiments and vice versa. Considerations were to include particle beams and plumes. For purposes of definition it was agreed that the term particle beams described a directed flow of charged or neutral particles allowing single-particle trajectories to represent the characteristics of the beam and its propagation. On the other hand, the word plume was adopted to describe a multidimensional flow (or expansion) of a plasma or neutral gas cloud. Within the framework of these definitions, experiment categories included: (1) Neutral- and charged-particle beam propagation, with considerations extending to high powers and currents. (2) Evolution and dynamics of naturally occurring and man-made plasma and neutral gas clouds. In both categories, scientific interest focused on interactions with the ambient geoplasma and the evolution of particle densities, energy distribution functions, waves, and fields.

Dawson, J. M.↗
NASA NTRS2003

Earthly Considerations on Mars

When it came time to contact my research subjects on the Orbiter and Lander projects, I made it clear that I wasn't interested in finger pointing and I wasn't looking to blame anyone for failures. I explained that I was studying the strategic design of each project, i. e., the grouping, linking and alignment of the project. I wanted to look at the political environment to see how the goals and interests of stakeholders affected the outcomes, and I wanted to understand the working culture of each project.

Shaw, Robert J.↗
DOE OSTI2022

Basin and Range Investigation for Developing Geothermal Energy: Exploration Data

This data package includes exploration material from the Basin & Range Investigation for Developing Geothermal Energy [in Hidden Systems] project (BRIDGE), which is part of a broader initiative to advance the exploration of hidden geothermal resources in the Basin & Range Province of the western U.S. Data modalities include a helicopter-borne time-domain electromagnetic survey, magnetotellurics, 2-meter temperature measurements, ground-based gravity and legacy aeromagnetic surveys, geochemistry, geologic mapping, LiDAR analysis, 3D models, associated geospatial data, and a bibliography of existing data and references utilized in prospect characterization and conceptual modeling. Key files are in CSV, Geosoft, and Geotools formats. Please refer to READMEs for dataset-specific information. Where applicable, acquisition data and inversion models for a particular prospect or area of interest are organized separately. This BRIDGE data package is the product of a collaboration led by Sandia National Laboratories with partners from Geologica Geothermal Group, Inc., the U.S. Navy Geothermal Program Office, and consultants Steven Sewell (Australis Geoscience Ltd) and William Cumming (Cumming Geoscience). The project's areas of interest (AOIs) are based off priority areas of interest in the southwestern portion of the Nevada Play Fairway map, distribution across tectonic provinces, accessibility, and the project team's extensive experience in the region. AOIs cover about a dozen basins that include unexplored prospects, partially explored prospects, and some developed analogue resources that provide validation cases. Many unexplored and partially explored prospects are on U.S. Department of Defense (DoD) land, though adjacent lands are included as well.

15 GEOTHERMAL ENERGY↗
DOE OSTI2018

Design of Metal-Halide Inverse-Hybrid Perovskites

We recently introduced a new class of perovskites, with inorganic anions on the A - and B -sites and an organic cation on the X -site, the so-called inverse-hybrid perovskites (IHPs). We found compounds that are predicted to be stable, possess large polarization, and span a wide range of electronic properties. Here, we present the materials search strategy that enabled these results. We demonstrate the design principles in terms of ion and site composition. Overall, we consider elements from most main groups of the periodic table, investigating their ability to form mono- or divalent anions in the framework of IHPs. We observe structural changes based on tolerance factor. Compounds are found in the perovskite or the related CaIrO3 structure, and different orientations of the employed organic cation (methylammonium) lead to different B···X···B bridging motifs. Furthermore, we demonstrate how the perovskite structure can be favored by interchanging B - and A -site anions and adjusting the ions within groups of the periodic table accordingly. Besides chalcogenide halides, we find that elements of groups XIII to XV can successfully form mono- or divalent anions by partly filling their valence p shell. Spin–orbit coupling in the heavier elements leads to interesting electronic motifs. Here, while light divalent elements show a tendency toward protonation, this is suppressed by employing heavier elements of the same group. Evaluating the stability of these novel compounds also requires us to investigate largely unknown methylammonium compounds with mono- and divalent anions.

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

Group IV topological quantum alloy and the role of short-range order: the case of Ge-rich Ge 1– x Pb x

Despite the explosion of interest in topological materials over the last decades, their applications remain limited due to challenges in growth and incorporation with today’s microelectronics. As a potential bridge to close this gap, we investigate the group-IV alloy Ge 1–x Pb x , in the Ge-rich condition using density functional theory and show that relatively low concentrations of Pb (~9.4%) can lead to a topological phase transition. Furthermore, the calculation of the Z 2 invariant for both the random alloy and the alloy with short-range order (SRO) indicate that the topological phase of the material can be directly modified by the degree of SRO. These findings are understood in terms of local structural relaxation, which decreases the bandgap in the random alloy. However, in the SRO case, the mutual avoidance of Pb leads to minimal structural relaxation, alleviating strain. Our findings not only highlight the emerging importance of SRO in alloy properties but also indicate the possibility of constructing topological interfaces between materials of identical composition (and nominally identical structure). Moreover, they uncover a viable avenue toward the monolithic integration of quantum materials with today’s semiconductor industry.

36 MATERIALS SCIENCE↗
DOE OSTI2012

Knowledge, data and interests: Challenges in participation of diverse stakeholders in HIA

Stakeholder participation is considered an integral part of HIA. However, the challenges that participation implies in a multi-disciplinary and multi-ethnic society are less studied. This paper presents the manifestations of the multiplicity of sectors and population groups in HIA and discusses the challenges that such diversity imposes. Specifically, there is no common ground between participants, as their positions entail contradictory knowledge regarding the current situation, reliance on distinct data and conflicting interests. This entails usage of multiple professional and ethnic languages, disagreements regarding the definition of health and prioritizing health issues in HIA, and divergent perceptions of risk. These differences between participants are embedded culturally, socially, individually and, maybe most importantly, professionally. This complex picture of diverse stakeholder attributes is grounded in a case study of stakeholder participation in HIA, regarding zoning of a hazardous industry site in Israel. The implication is that participatory HIAs should address the multiplicity of stakeholders and types of knowledge, data and interests in a more comprehensive way. - Highlights: Black-Right-Pointing-Pointer This paper analyses challenges in participation of diverse stakeholders in HIA. Black-Right-Pointing-Pointer The multiplicity of disciplines and population groups raises fundamental challenges. Black-Right-Pointing-Pointer Stakeholders possess distinct and often contradictory knowledge, data and interests. Black-Right-Pointing-Pointer They speak different languages, and differ on approaches to health and risk perceptions. Black-Right-Pointing-Pointer Substantial amendments to diverse participation are needed, in HIA and generally.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS2015

Centennial Challenges Program

NASA's Centennial Challenges Program was initiated in 2005 to directly engage the public in the process of advanced technology development. The program offers incentive prizes to generate revolutionary solutions to problems of interest to NASA and the nation. The program seeks innovations from diverse and nontraditional sources. Competitors are not supported by government funding and awards are only made to successful teams when the challenges are met. In keeping with the spirit of the Wright Brothers and other American innovators, the Centennial Challenge prizes are offered to independent inventors including small businesses, student groups, and individuals. These independent inventors are sought to generate innovative solutions for technical problems of interest to NASA and the nation and to provide them with the opportunity to stimulate or create new business ventures.

Ortega, Sam↗
DOE OSTI2014

Report of the 14th Genomic Standards Consortium Meeting, Oxford, UK, September 17-21, 2012.

This report summarizes the proceedings of the 14th workshop of the Genomic Standards Consortium (GSC) held at the University of Oxford in September 2012. The primary goal of the workshop was to work towards the launch of the Genomic Observatories (GOs) Network under the GSC. For the first time, it brought together potential GOs sites, GSC members, and a range of interested partner organizations. It thus represented the first meeting of the GOs Network (GOs1). Key outcomes include the formation of a core group of “champions” ready to take the GOs Network forward, as well as the formation of working groups. The workshop also served as the first meeting of a wide range of participants in the Ocean Sampling Day (OSD) initiative, a first GOs action. Three projects with complementary interests – COST Action ES1103, MG4U and Micro B3 – organized joint sessions at the workshop. A two-day GSC Hackathon followed the main three days of meetings.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

XRF-ROI Finder: Machine Learning to Guide Region-of-Interest Scanning for X-ray Fluorescence Microscopy

The ROI-finder software is being developed for use by several Microscopy Group beamlines at Argonne National Laboratory, including 2-ID microprobes and 9-ID-B Bionanoprobe which use multi-scale scanning fluorescence microscopy to acquire elemental maps (multi-modal image data). Microscopy experiments require scan of samples at a coarse resolution followed by ROI identification using feature detection based on domain expertise. Finer resolution scans are then conducted based on identified ROI. The decision-making process based on domain expertise will be difficult to perform for faster data rates and much larger sampling volumes anticipated after APS-U necessitating the need for the ROI-finder software. The ROI- finder detects regions of interest through a continuous learning process, starting with a unsupervised representation learning and improving its recommendations through supervised learning and an interactive tool for user annotation. The scope of ongoing development efforts includes the integration of image registration module to correlate optical and X-ray images, extraction of feature morphology as well as elemental signatures in the image space and incorporation of beamtime streaming data by the scanning probe via EPICS.

CHOWDHURY, M. ARSHAD ZAHANGIR↗
DOE OSTI2019

Recent Progress on Exciton Polaritons in Layered Transition-Metal Dichalcogenides

Exciton polaritons (EPs) are half-light, half-matter quasiparticles formed due to the coupling between photons and excitons in semiconductors. Their uniqueness lies at the strong light–matter interactions and long-distance transport, thus promising for many novel applications in photonics, information, and quantum technologies. Recently, EPs in group-VI transition-metal dichalcogenides (TMDs) have attracted a lot of research interest due to their room-temperature stability, long-distance propagation, and controllability through electric gating, valley-selective optical pumping, and precise thickness control. Here, recent studies of EPs in TMDs are reviewed, highlighting their key properties and functionalities, and then discussing the potential directions for future research.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Magnetic structure evolution of LiFe 1- x Co x PO 4 olivines upon delithiation

We present a comprehensive study of the nuclear and magnetic structures of the mixed olivine solid solution series LiFe 1-x Co x PO 4 as well as their delithiated counterparts, for metal concentrations x = 0.2 - 0.6. Through neutron powder diffraction studies, we find that the LiFe 1-x Co x PO 4 series orders in the magnetic space group Pnma', consistent with their Li(Fe/Co)PO 4 parent structures. After chemical delithiation using peracetic acid, however, the removal of over 30% of the lithium from the lattice results in a transition from an A y -type to an A x -type antiferromagnetic structure. The magnetic space group consistent with A x antiferromagnetism was found to be Pn'm'a'. Interestingly, magnetic susceptibility measurements of both series reveal that delithiation increases the magnetic transition temperature, T N , from 50 K to 115 K. We find through analysis of the diffraction data that the unit cell parameters change linearly as a function of x; consequently, the exchange pathways between the Fe/Co magnetic cations are affected by the delithiation. Here, we discuss how exchange pathways, metal oxidation states, and d-orbital occupation all contribute to the observed magnetic symmetries and trends in T N in both series.

Antiferromagnet↗
DOE OSTI2013

Simultaneous presence of (Si{sub 3}O{sub 10}){sup 8−} and (Si{sub 2}O{sub 7}){sup 6−} groups in new synthetic mixed sorosilicates: BaY{sub 4}(Si{sub 2}O{sub 7})(Si{sub 3}O{sub 10}) and isotypic compounds, studied by single-crystal X-ray diffraction, Raman spectroscopy and DFT calculations

Three new, isotypic silicate compounds, BaY{sub 4}(Si{sub 2}O{sub 7})(Si{sub 3}O{sub 10}), SrYb{sub 4}(Si{sub 2}O{sub 7})(Si{sub 3}O{sub 10}) and SrSc{sub 4}(Si{sub 2}O{sub 7})(Si{sub 3}O{sub 10}), were synthesized using high-temperature flux growth techniques, and their crystal structures were solved from single-crystal X-ray intensity data: monoclinic, P2{sub 1}/m, with a=5.532(1)/5.469(1)/5.278(1), b=19.734(4)/19.447(4)/19.221(4), c=6.868(1)/6.785(1)/6.562(1) Å, β=106.53(3)/106.20(3)/106.50(3)°, V=718.8(2)/693.0(2)/638.3(2) Å{sup 3}, R(F)=0.0225/0.0204/0.0270, respectively. The topology of the novel structure type contains isolated horseshoe-shaped Si{sub 3}O{sub 10} groups (Si–Si–Si=93.15–95.98°), Si{sub 2}O{sub 7} groups (Si–O{sub bridge}–Si=180°, symmetry-restricted) and edge-sharing M(1)O{sub 6} and M(2)O{sub 6} octahedra. Single-crystal Raman spectra of the title compounds were measured and compared with Raman spectroscopic data of chemically and topologically related disilicates and trisilicates, including BaY{sub 2}(Si{sub 3}O{sub 10}) and SrY{sub 2}(Si{sub 3}O{sub 10}). The band assignments are supported by additional theoretical calculation of Raman vibrations by DFT methods. - Graphical abstract: View of BaY{sub 4}(Si{sub 2}O{sub 7})(Si{sub 3}O{sub 10}) along [100], showing zigzag chains and the tri- and disilicate groups. The unit cell is outlined. Display Omitted - Highlights: • We report a novel interesting crystal structure type for mixed sorosilicates containing Y, Yb, and Sc. • Synthesis of such mixed sorosilicates is possible by a high-temperature flux-growth technique. • Calculation of Raman vibrations by advanced DFT methods allows a considerably improved interpretation of measured Raman spectra.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2013

Synthesis, characterization, and properties of the first indium borogermanate incorporating an organic amine ligand: InBGe{sub 2}O{sub 6}(OH){sub 2}(CH{sub 3}CH(NH{sub 2})CH{sub 2}NH{sub 2})·2H{sub 2}O

A new indium borogermanate incorporating an organic amine ligand, InBGe{sub 2}O{sub 6}(OH){sub 2}(CH{sub 3}CH(NH{sub 2})CH{sub 2}NH{sub 2})·2H{sub 2}O, was synthesized under solvothermal conditions and characterized by infrared spectroscopy, thermogravimetric analysis, and emission spectroscopy. This compound is a new example of the combination of metal, boron, and germanium atoms into one structure in the presence of organic amine molecules. Its 2D sheets with one 3-, one 4-, and two types of 6-membered rings consist of In{sub 2}O{sub 6}N{sub 4} octahedral dimers, Ge{sub 2}O{sub 6}(OH) double tetrahedra, and BO{sub 3}(OH) groups that are interconnected by water molecules to form a 3D supramolecular framework. Interestingly, the emission spectrum for this compound displays a strong broad band centered at 455 nm. - Graphical abstract: The first example of indium borogermanate incorporating an organic amine ligand was synthesized under solvothermal conditions. Infrared spectroscopy, thermogravimetric analysis, and emission spectroscopy have also been studied.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2011

Structure of the 2-Aminopurine-Cytosine Base Pair Formed in the Polymerase Active Site of the RB69 Y567A-DNA Polymerase

The adenine base analogue 2-aminopurine (2AP) is a potent base substitution mutagen in prokaryotes because of its enhanceed ability to form a mutagenic base pair with an incoming dCTP. Despite more than 50 years of research, the structure of the 2AP-C base pair remains unclear. We report the structure of the 2AP-dCTP base pair formed within the polymerase active site of the RB69 Y567A-DNA polymerase. A modified wobble 2AP-C base pair was detected with one H-bond between N1 of 2AP and a proton from the C4 amino group of cytosine and an apparent bifurcated H-bond between a proton on the 2-amino group of 2-aminopurine and the ring N3 and O2 atoms of cytosine. Interestingly, a primer-terminal region rich in AT base pairs, compared to GC base pairs, facilitated dCTP binding opposite template 2AP. We propose that the increased flexibility of the nucleotide binding pocket formed in the Y567A-DNA polymerase and increased 'breathing' at the primer-terminal junction of A+T-rich DNA facilitate dCTP binding opposite template 2AP. Thus, interactions between DNA polymerase residues with a dynamic primer-terminal junction play a role in determining base selectivity within the polymerase active site of RB69 DNA polymerase.

59 BASIC BIOLOGICAL SCIENCES↗