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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 289 records · Page 16
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Engineering Controlled Spalling in (100)-Oriented GaAs for Wafer Reuse

Controlled spalling offers a way to cleave thin, single-crystal films or devices from wafers, particularly if the fracture planes in the material are oriented parallel to the wafer surface. Unfortunately, misalignment between the favored fracture planes and the wafer surface preferred for photovoltaic growth in (100)-oriented GaAs produces a highly faceted surface when subject to controlled spalling. This highly faceted cleavage surface is problematic in several ways: (1) it can result in large variations of spall depth due to unstable crack propagation; (2) it may introduce defects into the device zone or underlying substrate; and (3) it consumes many microns of material outside of the device zone. We present the ways in which we have engineered controlled spalling for (100)-oriented GaAs to minimize these effects. We expand the operational window for controlled spalling to avoid spontaneous spalling, find no evidence of dislocation activity in the spalled film or the parent wafer, and reduce facet height and facet height irregularity. Resolving these issues provides a viable path forward for reducing III-V device cost through the controlled spalling of (100)-oriented GaAs devices and subsequent wafer reuse when these processes are combined with a high-throughput growth method such as Hydride Vapor Phase Epitaxy.

100 orientation↗
DOE OSTI2016

Alfvén wave propagation through a moderate-amplitude transverse inhomogeneity in a magnetized plasma

Parallel propagation of a plane Alfvén wave in a moderate-amplitude Gaussian-shaped transverse inhomogeneity is studied numerically using a fluid model retaining low-frequency kinetic effects. It is shown that in such a situation, common in the solar wind where elongated pressure-balanced structures are frequently observed, phase mixing competes with wave focusing, in contrast with coronal loops or auroral regions where sharp gradients present at the edges of the inhomogeneities make phase mixing dominant. Some understanding about this competition is provided by a model based on an envelope formalism. Depending on the magnitude of the Alfvén wavelength and of the inhomogeneity transverse scale relative to the ion inertial length, various regimes can develop, ranging from the formation of localized gradients when phase mixing dominates to the development of an intense magnetic filament when focusing is stronger, with a different efficiency for the generation of magnetosonic and kinetic Alfvén waves. Electron parallel heating and parallel electric field generation are also briefly discussed.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Programmable topotaxis of magnetic rollers in time-varying fields

We discuss how spatially uniform, time-periodic magnetic fields can be designed to power and direct the migration of ferromagnetic spheres up (or down) local gradients in the topography of a solid substrate. Our results are based on a dynamical model that considers the time-varying magnetic torques on the particle and its motion through the fluid at low Reynolds number. We use both analytical theory and numerical simulation to design magnetic fields that maximize the migration velocity up (or down) an inclined plane. We show how “topotaxis” of spherical particles relies on differences in the hydrodynamic resistance to rotation about axes parallel and perpendicular to the plane. Importantly, the designed fields can drive multiple independent particles to move simultaneously in different directions as determined by gradients in their respective environments. Experiments on ferromagnetic spheres provide evidence for topotactic motions up inclined substrates. The ability to program the autonomous navigation of driven particles within anisotropic environments is relevant to the design of colloidal robots.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Record-Breaking Magnetoresistance at the Edge of a Microflake of Natural Graphite

Placing several electrodes at the edge of a micrometer-size Sri Lankan natural graphite sample at distances comparable to the size of the internal crystalline regions, we found record values for the change of the resistance with magnetic field. At low temperatures and at B ~ 21 T the magnetoresistance (MR) reaches ≈ 10 7 %. The MR values exceed by far all earlier reported ones for graphite and they are comparable or even larger (at T > 50 K) than the largest reported in solids including the Weyl semimetals. The origin of this large MR lies in the existence of highly conducting 2D interfaces aligned parallel to the graphene planes.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Conductivity of Graphene Nanoribbon Affected by DC Electric Field

The paper focuses on the calculation of the density of states based on the electron hopping Hamiltonian of graphene using the direct Hamiltonian diagonalization. The density of states is then recalculated into the tunneling current arising between graphene nanoribbon and contact metal. It is shown that the dc electric field applied in parallel to the nanoribbon plane modifies the properties of the tunneling current.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2026

Modeling CO 2 flow through faulted/fractured reservoirs using tEDFM in corner-point grids

The interest in underground CO 2 storage has increased significantly over the last decade because of the rising concern about global warming due to the growing levels of greenhouse gases in the atmosphere. Considering that CO 2 accounts for 80% of these greenhouse gases, carbon capture, utilization, and storage (CCUS) is regarded as one of the most direct approaches to achieving the net zero carbon target. Although CO 2 storage in deep saline aquifers and depleted gas reservoirs has been studied extensively, most studies use commercial simulators that model faults/fractures by simply modifying the transmissibility in the direction perpendicular to the fault surfaces. Here, this work shows that this simplistic approach ignores the accelerated flow in the directions parallel to the fault plane, leading to significantly higher leakage along the fault surface. To accurately model the flow of CO 2 in faulted reservoirs, we present the first transient embedded discrete fracture model for corner-point grids (tEDFM-CPG). By comparing the results of the tEDFM-CPG to high-resolution reference solutions, we show that this approach is accurate and efficient at predicting CO 2 flow in faulted/fractured reservoirs. Finally, this work presents the use of mixed reality (MR) to efficiently observe CO 2 gas migration in the interior of these corner-point grid systems.

25 ENERGY STORAGE↗
DOE OSTI2017

Impact of Ni promotion on the hydrogenation pathways of phenanthrene on MoS 2 /γ-Al 2 O 3

The reaction network and elementary steps of the hydrogenation of phenanthrene are explored on parent and Ni-promoted MoS2/c-Al2O3. Two pathways were identified, i.e., Path 1: Phenanthrene _ 9,10-dihydrophenanthrene (DiHPhe)?1,2,3,4,4a,9,10,10a-octahydro-phenanthrene (asymOHPhe), and Path 2: Phenanthrene ?1,2,3,4-tetrahydrophenanthrene (TetHPhe)?1,2,3,4,5,6,7,8-octahydrophenan threne. The steps TetHPhe?asymOHPhe (hydrogenation), and DiHPhe?TetHPhe (hydrogenationisomerization) become notable at phenanthrene conversions above 20%. The reaction preferentially proceeds via Path 1 (90% selectivity) on MoS2/Al2O3. Ni promotion (Ni/(Ni + Mo) molar ratio of 0.3 at the edges on MoS2) increases the hydrogenation activity per active edge twofold and leads to 50% selectivity to both pathways. The reaction orders in H2 vary from _0.8 on MoS2/Al2O3 to _1.2 on Ni-MoS2/Al2O3, whereas the reaction orders in phenanthrene (_0.6) hardly depend on Ni promotion. The reaction orders in H2S are zero on MoS2/Al2O3 and slightly negative on Ni-MoS2/Al2O3. DFT calculations indicate that phenanthrene is preferentially adsorbed parallel to the basal planes, while H is located at the edges perpendicular to the basal planes. Theory also suggests that Ni atoms, incorporated preferentially on the S-edges, increase the stability of hydrogenated intermediates. Hydrogenation of phenanthrene proceeds through quasi-equilibrated adsorption of the reactants followed by consecutive addition of hydrogen pairs to the adsorbed hydrocarbon. The rate determining steps for the formation of DiHPhe and TetHPhe are the addition of the first and second hydrogen pair, respectively. The concentration of SH groups (activated H at the edges) increases with Ni promotion linearly correlating the rates of Path 1 and Path 2, albeit with different functions. The enhancing effect of Ni on Path 2 is attributed to accelerated hydrogen addition to adsorbed hydrocarbons without important changes in their coverages.

Schachtl, Eva↗
DOE OSTI2026

Coupling geophysical, geological, geochemical and mineralogical assessments to examine preferential contaminant transport pathways in interbedded fractured bedrock

This study shows that a multi-faceted approach, combining borehole geophysical logging and surface seismic P-wave first-arrival tomography with confirmatory coring, well installation, and chemical and mineralogical analysis, is effective for identifying difficult-to-locate preferential contaminant transport pathways in deeper fractured bedrock. Seismic tomography detected porous 10–20 m wide elongated fractured conduits that allow acidic groundwater contaminated with uranium (U) and nitrate (NO 3 - ) to migrate within interbedded shale-limestone bedrock over 1000 m from a former disposal facility (S-3 Ponds site) located at the DOE Y-12 National Security Complex in Tennessee (USA). Conventional drilling techniques would easily miss these conduits because they are oriented parallel with fractured bedding planes. Synchrotron analysis of aquifer solids revealed that > 95 % of the U is hexavalent (U VI ). This uranyl (UO 2 2+ ) species is coordinated with carbonate, iron oxide, silicate and phosphate minerals within cemented white to yellow precipitates, which contain U concentrations as high as ∼21.6 % by weight fraction. Identifying the presence of these mineral phases, enables a further understanding of the potential effectiveness of remediation actions. The combination of methodologies presented here can also be applied to other explorations, such as the detection of water supply.

Fate and transport↗
DOE OSTI2015

Crystal structure and ion conductivity of a new mixed-anion phosphate LiMg{sub 3}(PO{sub 4})P{sub 2}O{sub 7}

A new lithium-containing phosphate, LiMg{sub 3}(PO{sub 4})P{sub 2}O{sub 7}, was prepared by a solid-state reaction, and it was characterized by an ab initio structure determination method on the basis of synchrotron powder X-ray diffraction data. LiMg{sub 3}(PO{sub 4})P{sub 2}O{sub 7} was found to be orthorhombic (space group Pnma) with lattice parameters a=9.0387(1) Å, b=10.6072(1) Å, c=8.3065(1) Å, and V=796.39(1) Å{sup 3}. The structure features infinite [Mg{sub 3}O{sub 10}]{sub ∞} layers that are parallel to the bc plane and that are interconnected along the a axis by PO{sub 4} and P{sub 2}O{sub 7} groups. The [Mg{sub 3}O{sub 10}]{sub ∞} layer contains Mg{sub 3}O{sub 14} trimers that are formed by three edge-shared MgO{sub 6} octahedra. The PO{sub 4} and P{sub 2}O{sub 7} groups are located alternatively between [Mg{sub 3}O{sub 10}]{sub ∞} layers. This gives rise to a three-dimensional framework that contains large tunnels along the directions [1 0 0] and [0 1 0]; the Li{sup +} ions are stabilized in these tunnels. AC impedance spectroscopy shows that LiMg{sub 3}(PO{sub 4})P{sub 2}O{sub 7} has an ionic conductivity of 3.40×10{sup −5} S cm{sup −1} at 769 K, with an activation energy of 1.17 eV. - Graphical abstract: Polyhedral view of LiMg3(PO4)P2O7. Li+ ions are represented by orange spheres, MgO6 groups by octahedra, and PO4 groups by tetrahedra. - Highlights: • New compound LiMg{sub 3}(PO{sub 4})P{sub 2}O{sub 7} is reported. • The crystal structure is investigated by synchrotron XRD analysis. • The structure features [Mg{sub 3}O{sub 10}]{sub ∞} layers with interconnecting PO{sub 4} and P{sub 2}O{sub 7} groups. • Correlation between the crystal structure and ionic conductivity is discussed.

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

Synthesis optimisation and characterisation of the organic-inorganic layered materials ZnS(m-xylylenediamine){sub 1/2} and ZnS(p-xylylenediamine){sub 1/2}

Hybrid organic-inorganic layered materials of the type ZnS(amine){sub 1/2}, where amine=m-xylylenediamine (MXDA) or p-xylylenediamine (PXDA), were synthesised using a simple solvothermal method. Since the samples crystallised in the form of very fine powder, X-ray powder diffraction techniques were used for structural characterisation. The crystal structure studies, involving direct methods, show that both compounds crystallised in the orthorhombic crystal system, but in different space groups: ZnS(MXDA){sub 1/2} in non-centrosymmetric Ccm2{sub 1}, ZnS(PXDA){sub 1/2} in centrosymmetric Pcab. The obtained materials are built according to similar orders: semiconducting monolayers with the formula ZnS, parallel to the (010) plane, are separated by diamines. The organic and inorganic fragments are connected by covalent bonds between metal atoms of the layers and nitrogen atoms of the amino groups. The optical properties of the hybrid materials differ from those of their bulk counterpart. In both compounds a blue-shift of about 0.8 or 0.9 eV was observed with reference to the bulk phase of ZnS. - Highlights: • New hybrid compounds: ZnS(MXDA){sub 1/2} and ZnS(PXDA){sub 1/2} were obtained. • Hybrids were studied using XRD, TG/DSC, XRK, SEM, UV–vis spectroscopy. • Structures of both materials were solved by powder diffraction methods.

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

Damage morphology study of high cycle fatigued as-cast Mg–3.0Nd–0.2Zn–Zr (wt.%) alloy

Laser scanning confocal microscopy (LSCM) and Electron back-scattered diffraction (EBSD) were applied to the study of surface morphology variation of as-cast Mg–3.0Nd–0.2Zn–Zr (NZ30K) (wt.%) alloy under tension-compression fatigue test at room temperature. Two kinds of typical damage morphologies were observed in fatigued NZ30K alloy: One was parallel lines on basal planes led by the cumulation of basal slips, called persistent slip markings (PSMs), and the other was lens shaped, thicker and in less density, led by the formation of twinning. The surface fatigue damage morphology evolution was analyzed in a statistical way. The influences of stress amplitude and grain orientation on fatigue deformation mechanisms were discussed and the non-uniform deformation among grains and the PSMs, within twinning were described quantitatively. - Highlights: • Fatigue morphology evolution was studied by Laser Scanning Confocal Microscopy. • 3D morphology of persistent slip markings and twins was characterized. • Non-uniform deformation among grains, the PSMs and twins were quantified. • Initiations of fatigue crack were clearly investigated.

36 MATERIALS SCIENCE↗
DOE OSTI2018

A study on spherical particles in Al65Cu20Fe15 alloy prepared by arc melting

Highlights: • Spherical particles and facets were found. • Spherical particles consist of quasicrystalline grains embedded in single crystal matrix. • Facets were found on the surface of spherical particles, which can be classified to three types. • A model for the formation of spherical particles is suggested. • Reasons for the formation of facets are discussed. - Abstract: Al-Cu-Fe alloys are important due to reports that stable icosahedral quasicrystalline phase with composition in the vicinity of Al{sub 65}Cu{sub 20}Fe{sub 15} can be prepared. However, it has been widely reported that the as-prepared alloy, very often by arc-melting, is porous, consisting of particles with different morphologies. Among these, one type of particles of a spherical shape is considered as pure cubic β phase in previous reports. In this research, this spherical particle was studied using a Scanning Electron Microscope, Energy Dispersive X-ray Spectroscopy, Transmission Electron Microscope, and Electron Diffraction. It was found that the particles are not single phase, consisting of icosahedral quasicrystalline grains embedded inside single crystal matrix of τ phase. Additionally, there are places where the τ phase appears to have out-most layer enriched in Cu. The surface of the particles is faceted and the facets can be classified to three types according to their detailed structures. A close examination and analysis led to the conclusion that these three types are parallel to the atomic planes of {1 1 0}, {1 1 1}, and {1 0 0}, respectively. A model for the spherical particle formation is suggested and the reasons for the formation of facets are discussed. This report is valuable in clarifying some discrepancies in previous reports, and in understanding the phase development in an Al-Cu-Fe alloy system.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Adsorption of thiophene on transition metal surfaces with the inclusion of van der Waals effects

Here, we use density functional theory with the inclusion of the van der Waals interaction to study the adsorption of thiophene, C 4 H 4 S, on Pt, Rh, Pd, Au, and Ag (100) surfaces. The five van der Waals (vdW) inclusive functionals we employ are optB86b-vdW, optB88-vdW, optPBE-vdW, revPBE-vdW, and rPW86-vdW2. For comparison we also run calculations with the GGA- Perdew Burke and Ernzerhof (PBE) functional. We examine several adsorption sites with the plane of the molecule parallel or perpendicular to the surface. The most stable configuration on all metals was the site where the center of the thiophene lies over a 4-fold hollow site with the sulfur atom lying close to a top site. Furthermore, we examine several electronic and geometric properties of the adsorbate including charge transfer, modification of the d-band, adsorption energy, tilt angle, and adsorption height. For the coinage metals PBE gives the lowest adsorption energy. For reactive transition metal substrates, revPBE-vdW and rPW86-vdW2 give lower adsorption energies than PBE.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Crystal structure of choline fenofibrate (Trilipix®), (C5H14NO) (C17H14ClO4)

The crystal structure of choline fenofibrate has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional techniques. Choline fenofibrate crystallizes in space group Pbca (#61) with a = 12.341 03(2), b = 28.568 70(6), c = 12.025 62(2) Å, V = 4239.84(1) Å 3 , and Z = 8. The hydroxyl group of the choline anion makes a strong hydrogen bond to the ionized carboxylate group of the fenofibrate anion. Together with C–H···O hydrogen bonds, these link the cations and anions into layers parallel to the ac -plane. The powder pattern has been submitted to ICDD for inclusion in the Powder Diffraction File™.

Kaduk, James A.↗
DOE OSTI2018

Crystal structure of bretylium tosylate (Bretylol®), C 18 H 24 BrNO 3 S

The crystal structure of bretylium tosylate has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional techniques. Bretylium tosylate crystallizes in space group C 2/ c (#15) with a = 32.6238(4), b = 12.40353(14), c = 9.93864(12) Å, β = 101.4676(10), V = 3941.39(5) Å 3 , and Z = 8. The sample exhibited visible decomposition in the X-ray beam. The unusual displacement ellipsoid of the Br atom probably indicates that the decomposition in the beam involves the Br atom. The crystal structure can be viewed as layered parallel to the bc plane. The layers are double, the center consisting of the cation/anion polar interactions and the outer surface of the double layers consists of hydrocarbon interactions. In the absence of normal hydrogen bond donors, the only hydrogen bonds in the bretylium tosylate structure are C–H…O hydrogen bonds. The powder pattern has been submitted to ICDD® for inclusion in the Powder Diffraction File™.

Wheatley, Austin M.↗
DOE OSTI2018

Crystal structure of lubiprostone Polymorph B, C 20 H 32 F 2 O 5

The crystal structure of lubiprostone has been refined using synchrotron X-ray powder diffraction data, and optimized using density functional techniques. Lubiprostone crystallizes in space group P 1 (#1) with a = 9.02025(2), b = 10.72121(2), c = 12.32817(4) Å, α = 78.5566(2), β = 69.6858(2), γ = 77.3292(2)°, V = 1081.069(3) Å 3 , and Z = 2. The two independent molecules occur in an extended conformation, aligned approximately along the c -axis. The hydrophobic side chains are adjacent to each other, resulting in layers parallel to the ac plane. The two carboxylic acid groups form an eight-membered ring, resulting in dimers of the two independent molecules. Each hydroxyl group acts as a hydrogen bond donor to the ketone of the fused ring system. The powder pattern is included in the Powder Diffraction File™ as entry 00-066-1622.

Kaduk, James A. (ORCID:000000016610541X)↗
DOE OSTI2024

Crystal structure of anthraquinone-2-carboxylic acid, C 15 H 8 O 4

The crystal structure of anthraquinone-2-carboxylic acid has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional theory techniques. Anthraquinone-2-carboxylic acid crystallizes in space groupP-1 (#2) witha= 3.7942(2),b= 13.266(5),c= 22.835(15) Å,α= 73.355(30),β= 89.486(6),γ= 86.061(1)°,V= 1098.50(7) Å 3 , andZ= 4. The crystal structure contains two independent molecules of anthraquinone-2-carboxylic acid. Although the expected hydrogen-bonded dimers are present, the dimers are not centrosymmetric. The dimer contains one molecule of each planar low-energy conformation. The crystal structure consists of a herringbone array of centrosymmetric pairs of molecules parallel to thebc-plane. The molecules stack along the shorta-axis. The powder pattern has been submitted to ICDD® for inclusion in the Powder Diffraction File™ (PDF®).

Materials Science↗
DOE OSTI2024

Crystal structure of indacaterol hydrogen maleate (C 24 H 29 N 2 O 3 )(HC 4 H 2 O 4 )

The crystal structure of indacaterol hydrogen maleate has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional techniques. Indacaterol hydrogen maleate crystallizes in space groupP-1 (#24) witha= 8.86616(9),b= 9.75866(21),c= 16.67848(36) Å,α= 102.6301(10), β = 94.1736(6),γ= 113.2644(2)°,V= 1273.095(7) Å 3 , andZ= 2 at 295 K. The crystal structure consists of layers of cations and anions parallel to theab-plane. Traditional N–H⋯O and O–H⋯O hydrogen bonds link the cations and anions into chains along thea-axis. There is a strong intramolecular charge-assisted O–H⋯O hydrogen bond in the non-planar hydrogen maleate anion. There are also two C–H⋯O hydrogen bonds between the anion and cation. The cation makes a strong N–H⋯O hydrogen bond to the anion, but also acts as a hydrogen bond donor to an aromatic C in another cation. The amino group makes bifurcated N–H⋯O hydrogen bonds, one intramolecular and the other intermolecular. The hydroxyl group acts as a donor to another cation. The powder pattern has been submitted to ICDD for inclusion in the Powder Diffraction File™ (PDF®).

Materials Science↗